From 2af8b38b834c095711fd046773f476a0c442f957 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Tue, 7 Jun 2022 21:16:54 +0530
Subject: [PATCH 001/183] Address review comments by @greengypsy

Ref: https://github.com/OpenMS/OpenMS-docs/pull/65.
---
 ...per-guidelines-for-addding-new-dependent-libraries.md | 8 ++++----
 docs/additional-resources/external-code-using-openms.md  | 2 +-
 docs/guides/user-guides/user-quickstart-guide.md         | 2 +-
 docs/index.rst                                           | 2 +-
 docs/tutorials/TOPP/TOPP-tutorial.md                     | 9 +++++----
 docs/tutorials/TOPPAS/TOPPAS-tutorial.md                 | 6 +++---
 docs/tutorials/TOPPAS/examples.md                        | 4 ++--
 7 files changed, 17 insertions(+), 16 deletions(-)

diff --git a/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md b/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md
index 7c16181f..47707d6e 100644
--- a/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md
+++ b/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md
@@ -25,17 +25,17 @@ with e.g. LGPL-2 would be prohibitive.
 
 ## C++ standard compatibility
 
-Needs to be compatible and therefore compilable with the same C++ standard as OpenMS.
+New dependency libraries needs to be compatible and therefore compilable with the same C++ standard as OpenMS.
 
 ## Availability for all platforms
 
-OpenMS is meant to run and behave the same on the three main operating systems, i.e., Windows, macOS and Linux. Adding
-a new dependent library is thus required to be available on these platforms
+OpenMS has been designed for Windows, macOS, and Linux. Therefore, the new dependency library needs to be designed for
+these platforms.
 
 - on **WindowsOS** this usually means, adding the new library to the Contrib in debug and release variants. In short all
   recent versions of Visual Studio (VS2008 and onwards) must be supported (or support must be added). This encompasses
   - a solution file (which can be either statically present or generated by a meta-system like CMake) is available
-  - the lib actually compiles and is linked to the **dynamic** VS-C++ runtime lib (since this is what the OpenMS lib will
+  - The library actually compiles and is linked to the **dynamic** VS-C++ runtime lib (since this is what the OpenMS lib will
   link to as well - combining static and dynamic links will lead to linker errors or segfaults).
 
 - on **macOS** it should be ensured that the library can be build on recent macOS versions (> 10.10) compiled using the
diff --git a/docs/additional-resources/external-code-using-openms.md b/docs/additional-resources/external-code-using-openms.md
index 5371faf8..fbdcb57f 100644
--- a/docs/additional-resources/external-code-using-openms.md
+++ b/docs/additional-resources/external-code-using-openms.md
@@ -103,7 +103,7 @@ If you've used an external project and have a new executable (+ an optional new
 well, and manually copy the new executable to the `TOPP/UTILS` binary directory (e.g. on Windows this could be
 `c:/program files/OpenMS/bin`, on Linux it could be `/bin`.
 
-If you do NOT use the installer, copy all required files manually, plus a few extra steps, see below. What needs to be
+If you do not use the installer, copy all required files manually, plus a few extra steps, see below. What needs to be
 done is a little platform dependent, thus very cumbersome to explain. Look at the cmake installer scripts, to see whats
 required (for Mac and Linux see `OpenMS/cmake/package*.cmake`).
 
diff --git a/docs/guides/user-guides/user-quickstart-guide.md b/docs/guides/user-guides/user-quickstart-guide.md
index b611400a..4e73e31b 100644
--- a/docs/guides/user-guides/user-quickstart-guide.md
+++ b/docs/guides/user-guides/user-quickstart-guide.md
@@ -31,7 +31,7 @@ Read the documentation of the tools see [TOPP tutorial](../../tutorials/TOPP/TOP
 Alternatively, use the command line and call tools directly. In this case, you'll probably want to use some type of shell
 script for automation.
 
-## Adapte pipeline parameters
+## Adapt pipeline parameters
 
 The default parameters of each tool can usually be tweaked to fit the data and improve results.
 
diff --git a/docs/index.rst b/docs/index.rst
index 740ae7a8..7d059105 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -17,7 +17,7 @@ quantitation, :term:`SILAC`, :term:`iTRAQ`, :term:`TMT`, :term:`SRM`, :term:`SWA
 It provides built-in algorithms for de-novo identification and database search,
 as well as adapters to other state-of-the art tools like X!Tandem, :term:`Mascot`,
 OMSSA, etc. It supports easy integration of OpenMS built tools into workflow
-engines like :term:`KNIME`, Galaxy, WS-Pgrade, and :term:`TOPPAS` via the TOPPtools concept and
+engines like :term:`KNIME`, Galaxy, WS-Pgrade, and :term:`TOPPAS` via the :term:`TOPP tools` concept and
 a unified parameter handling via a 'common tool description' (CTD) scheme.
 
 With :term:`pyOpenMS`, OpenMS offers Python bindings to a large part of the :term:`OpenMS API`
diff --git a/docs/tutorials/TOPP/TOPP-tutorial.md b/docs/tutorials/TOPP/TOPP-tutorial.md
index 90aea6f2..10e6ec9b 100644
--- a/docs/tutorials/TOPP/TOPP-tutorial.md
+++ b/docs/tutorials/TOPP/TOPP-tutorial.md
@@ -1,15 +1,16 @@
 TOPP Tutorial
 ============
 
-This tutorial is an introduction to {term}`TOPP` and {term}`TOPPView`. Let's start with understanding the intent and
+The following tutorial is an introduction to {term}`TOPP` and {term}`TOPPView`. Let's start with understanding the intent and
 concept of {term}`TOPP` compared to OpenMS. Later, we will move to the handling of {term}`TOPPView` which is our central
 GUI. Apart from viewing data, {term}`TOPPView` can also be used to analyze it using selected {term}`TOPP tools`; how-to
 is explained in the third part of the tutorial.
+
 Finally, the tutorial lists the command line interfaces for all TOPP tools contained in the release.
 
 # Concepts
 
-Let's understand the intent of [TOPP and OpenMS](topp-and-openms-introduction.md) in this part.
+Let's understand the intent of [TOPP and OpenMS](topp-and-openms-introduction.md).
 
 ```{toctree}
 :maxdepth: 1
@@ -19,7 +20,7 @@ topp-and-openms-introduction
 
 # TOPPView Main Interface
 
-In this part of the tutorial, we will learn about the main features of {term}`TOPPView` and its basic uses.
+In the following section, we will learn about the main features of {term}`TOPPView` and its basic uses.
 
 ```{toctree}
 :maxdepth: 1
@@ -34,7 +35,7 @@ hotkeys-table
 
 # Calling TOPP tools from TOPPView
 
-This part of the tutorial illustrates how to interactively analyse {term}`proteomics` data using {term}`TOPP tools` from
+The following part of the tutorial illustrates how to interactively analyse {term}`proteomics` data using {term}`TOPP tools` from
 within {term}`TOPPView`.
 
 ```{toctree}
diff --git a/docs/tutorials/TOPPAS/TOPPAS-tutorial.md b/docs/tutorials/TOPPAS/TOPPAS-tutorial.md
index f44f47a7..b604804b 100644
--- a/docs/tutorials/TOPPAS/TOPPAS-tutorial.md
+++ b/docs/tutorials/TOPPAS/TOPPAS-tutorial.md
@@ -1,9 +1,9 @@
 TOPPAS Tutorial
 ==============
 
-**TOPPAS** allows to create, edit, open, save, and run TOPP workflows. Pipelines can be created conveniently  in a GUI.
-The parameters of all involved tools can be edited within TOPPAS and are also saved as part of the pipeline definition
- in the `.toppas` file.
+**TOPPAS** is a GUI tool that is used to create, edit, open, save, and run TOPP workflows. Pipelines can be created
+conveniently  in a GUI. The parameters of all involved tools can be edited within TOPPAS and are also saved as part of
+the pipeline definition in the `.toppas` file.
 
 ```{toctree}
 :maxdepth: 1
diff --git a/docs/tutorials/TOPPAS/examples.md b/docs/tutorials/TOPPAS/examples.md
index 9d42c732..ecec532d 100644
--- a/docs/tutorials/TOPPAS/examples.md
+++ b/docs/tutorials/TOPPAS/examples.md
@@ -17,8 +17,8 @@ TOPPView tutorial: [Smoothing raw data](../TOPP/smoothing-raw-data.md), [Subtrac
 ## Identification of E. coli peptides
 
 This section describes an example identification pipeline contained in the example directory, `Ecoli_Identification.toppas`.
-It is shipped together with a reduced example mzML file containing 139 MS2 spectra from an E. coli run on an Orbitrap
-instrument as well as an E. coli target-decoy database.
+The pipeline is shipped together with a reduced example mzML file containing 139 MS2 spectra from an E. coli run on an
+Orbitrap instrument as well as an E. coli target-decoy database.
 
 Use the search engine OMSSA (Geer et al., 2004) for peptide identification. Therefore, OMSSA must be installed and the
 path to the OMSSA executable (omssacl) must be set in the parameters of the OMSSAAdapter node.

From f17e6f8f62f52e65380c98fc95198d016a4020c3 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Wed, 8 Jun 2022 16:30:11 +0530
Subject: [PATCH 002/183] add: exact syntax for adding admonition

---
 .github/CONTRIBUTING.md | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md
index ff30302a..90a7699e 100644
--- a/.github/CONTRIBUTING.md
+++ b/.github/CONTRIBUTING.md
@@ -31,7 +31,7 @@ For any questions, drop us a ping in [OpenMS Gitter](https://gitter.im/OpenMS/Op
 6. Use `backtick`(s) for formatting code, library name, files, and path.
 7. Use **bold** for product name, object name, an independent entity.
 8. Use **bold** for menu title in an application.
-9. Link to glossary terms using {term}`this is a glossary term`.
+9. Link to glossary terms using {term}\`this is a glossary term\`.
 10. OpenMS documentation uses following Admonitions
     - Hint
 	- Important
@@ -39,6 +39,7 @@ For any questions, drop us a ping in [OpenMS Gitter](https://gitter.im/OpenMS/Op
 	- Warning
 	- Tip
 	- See Also
+
 	Example of these are present in documentation, please follow them.
 11. Always specify lexers for code blocks.
 12. Format keyboard strokes using `<kbd>qwerty-keyboard-button</kbd>`, as an example, please see [this](../docs/tutorials/TOPP/hotkeys-table.md) file.

From 509a43be688005cc91cfd930eee47275e493bfde Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Wed, 8 Jun 2022 16:37:26 +0530
Subject: [PATCH 003/183] add: soon to be deprecated important admonition for
 toppas

---
 docs/guides/user-guides/user-quickstart-guide.md | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/docs/guides/user-guides/user-quickstart-guide.md b/docs/guides/user-guides/user-quickstart-guide.md
index 4e73e31b..acbfd1cb 100644
--- a/docs/guides/user-guides/user-quickstart-guide.md
+++ b/docs/guides/user-guides/user-quickstart-guide.md
@@ -22,6 +22,12 @@ Before using OpenMS, become familiar with the following terms:
 |**TOPP tools**      |A set of command line tools. Each of these command line tools is a building block of an analysis pipeline and are chained together in a way that fits the requirements of the user. The {term}`TOPP tools` are accessible from a command prompt/shell or via {term}`TOPPAS`. See also: [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md) and [TOPP documentation](../../topp/topp.md)|
 |**UTILS**           |Similar to {term}`TOPP tools`, but with more supporting character, which are rarely used in a productive pipeline, but rather during pipeline construction or parameter optimization. See also: [UTILS documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html)|
 
+```{important}
+Users can now use {term}`KNIME` in place of {term}`TOPPAS`; the later will deprecated with no support in near future.
+Please find more information about using {term}`KNIME` in [KNIME tutorial](../../tutorials/KNIME/KNIME-tutorial.md).
+```
+
+
 ## How to run a Tool
 
 A good start are the example pipelines (select **File** > **Open example file** within {term}`TOPPAS`).

From e167563e9040bd0642b2d7a4f0a4cc2d424535ba Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Fri, 10 Jun 2022 17:55:52 +0530
Subject: [PATCH 004/183] add: remaining toppview-introduction content

Closes https://github.com/OpenMS/OpenMS-docs/issues/76.
---
 docs/images/tutorials/topp/TOPPView_help.png | Bin 0 -> 18850 bytes
 docs/tutorials/TOPP/toppview-introduction.md |  72 +++++++++++++++++++
 2 files changed, 72 insertions(+)
 create mode 100644 docs/images/tutorials/topp/TOPPView_help.png

diff --git a/docs/images/tutorials/topp/TOPPView_help.png b/docs/images/tutorials/topp/TOPPView_help.png
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diff --git a/docs/tutorials/TOPP/toppview-introduction.md b/docs/tutorials/TOPP/toppview-introduction.md
index 7ac5e984..9a266acf 100644
--- a/docs/tutorials/TOPP/toppview-introduction.md
+++ b/docs/tutorials/TOPP/toppview-introduction.md
@@ -11,3 +11,75 @@ datasets as well as displaying input data and output data of an algorithm togeth
 developers.
 
 ![TOPPView Parts](../../images/tutorials/topp/TOPPView_parts.png)
+
+The above example image shows a 2D view of TOPPView (blue rectangle) and the corresponding [Display modes and view options](display-modes-and-view-options.md) (red rectangle). The right dock area, shows the [Layers](#layers) (yellow rectangle), the [Spectrum browser](#spectrum-browser) (magenta rectangle) and the [Data filtering](data-filtering) (green rectangle). Switch between open windows can
+be done using the tab bar (black rectangle).
+
+## Layers
+
+Each view of TOPPView supports several datasets, called layers. In the *layer manager* (dock window in the upper right
+corner), layers can be hidden and shown using the check box in front of each layer name.
+
+By clicking on a layer, this layer is selected, which is indicated by a blue background. The selected layer can be
+manipulated using the *Tools* menu.
+
+Layers can be copied by dragging them to the tab bar. If the layer is dropped on a tab, it is added to the corresponding
+window. If the layer is dropped on the tab bar but not on a tab, a new window with that layer is added.
+
+## Spectrum browser
+
+The spectra contained in a peak map can be browsed in the *spectrum browser*. It displays a tree view of all spectra in
+the current layer, where a spectrum with MS level *n* is a child of the spectrum with MS level *n - 1* that contains its
+corresponding precursor peak. For each spectrum in the list, the retention time and (for spectra with MS level > 1) the
+m/z value of the precursor peak are also shown.
+
+If a 2D or 3D window is active, double-clicking a spectrum will open it in a new 1D window. If the active window is a 1D
+view, the spectra can be browsed and the currently selected spectrum will be shown.
+
+## Data filtering
+
+TOPPView allows filtering of the displayed peak data and feature data. Peak data can be filtered according to intensity
+and meta data. Meta data is arbitrary data the peak is annotated with. Feature data can be filtered according to
+intensity, charge, quality and meta data.
+
+Data filters are managed by a dock window. Filters can be added, removed and edited through the context menu (right
+button mouse click) of the data filters window. For convenience, filters can also be edited by double-clicking them.
+
+## Command line options
+
+Several files can be opened in one layer from the command line by putting a '+' character between the file names. The
+following command opens three files in three layers of the same window:
+
+```bash
+TOPPView file1.mzML + file2.mzML + file3.mzML
+```
+
+Without the '+' the files would be opened in three different tabs.
+
+The color gradient used to display a file can be changed by adding one of several '@' commands. The following command
+opens the file with a white-to-black gradient:
+
+```bash
+TOPPView file1.mzML @bw
+```
+
+Automatic annotation of a layer with ID data (.osw files etc) can be performed by using the '!' character. This will
+treat the next filename as annotation to the previous layer. The following command opens two layers in the same tab,
+with the first layer being annotated:
+
+```bash
+TOPPView file1.mzML ! file1.idXML + file2.mzML
+```
+
+For more information on command line parameters call:
+
+```bash
+TOPPView --help
+```
+
+## Looking for help?
+
+You can display a short help text for each button and dock window of TOPPView by clicking on it in *What's this?* mode.
+*What's this?* mode can be entered using the *Help* menu.
+
+![](../../images/tutorials/topp/TOPPView_help.png)

From 025faeaa831b2c8510bc9011e4754458fc69f27c Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Fri, 10 Jun 2022 17:56:12 +0530
Subject: [PATCH 005/183] prettier: ui enhancements

Fixes https://github.com/OpenMS/OpenMS-docs/issues/66.
Fixes https://github.com/OpenMS/OpenMS-docs/issues/71.
Closes https://github.com/OpenMS/OpenMS-docs/issues/79.
Fixes https://github.com/OpenMS/OpenMS-docs/issues/81.
---
 conf.py                                       | 10 ++++
 docs/contact-us.md                            |  2 +-
 docs/glossary.md                              |  3 --
 .../user-guides/user-quickstart-guide.md      | 13 +++--
 docs/index.rst                                |  4 +-
 .../installation-on-gnu-linux.md              | 44 +++++++++--------
 docs/introduction.md                          | 13 +++++
 .../adding-new-tool-to-topp.md                |  0
 .../ini-file-editor.md                        |  0
 docs/topp-and-utils/proteomicslfq.md          | 49 +++++++++++++++++++
 docs/{topp => topp-and-utils}/swathwizard.md  |  0
 .../topp-and-utils.md}                        | 24 ++++++++-
 docs/{topp => topp-and-utils}/toppas.md       |  0
 docs/{topp => topp-and-utils}/toppview.md     |  0
 .../TOPP/display-modes-and-view-options.md    |  4 +-
 .../TOPP/peptide-property-prediction.md       |  2 +-
 docs/tutorials/TOPP/picking-peaks.md          |  2 +-
 .../tutorials/TOPP/profile-data-processing.md |  4 +-
 18 files changed, 136 insertions(+), 38 deletions(-)
 rename docs/{topp => topp-and-utils}/adding-new-tool-to-topp.md (100%)
 rename docs/{topp => topp-and-utils}/ini-file-editor.md (100%)
 create mode 100644 docs/topp-and-utils/proteomicslfq.md
 rename docs/{topp => topp-and-utils}/swathwizard.md (100%)
 rename docs/{topp/topp.md => topp-and-utils/topp-and-utils.md} (61%)
 rename docs/{topp => topp-and-utils}/toppas.md (100%)
 rename docs/{topp => topp-and-utils}/toppview.md (100%)

diff --git a/conf.py b/conf.py
index 0524eee0..e7f0afde 100644
--- a/conf.py
+++ b/conf.py
@@ -36,6 +36,16 @@
   'sphinx_inline_tabs',
 ]
 
+myst_enable_extensions = [
+  "tasklist",
+  "dollarmath",
+  "amsmath",
+  "colon_fence",
+  "linkify",
+  "replacements",
+  "linkify_fuzzy_links",
+]
+
 autosummary_generate = True
 autosummary_imported_members = True
 
diff --git a/docs/contact-us.md b/docs/contact-us.md
index 3f450fd3..6d3cc82c 100644
--- a/docs/contact-us.md
+++ b/docs/contact-us.md
@@ -1,7 +1,7 @@
 Contact Us
 =========
 
-Join us on [Discord](https://discord.com/invite/swkxs72CHB)!
+Join us on [Discord](https://discord.gg/WxynEEsf5X)!
 
 You can also contact us:
 
diff --git a/docs/glossary.md b/docs/glossary.md
index e3f2eb48..764ae707 100644
--- a/docs/glossary.md
+++ b/docs/glossary.md
@@ -102,9 +102,6 @@ Collision-induced dissociation (CID)
 TOPP
   The OpenMS Proteomics Pipeline.
 
-TOPPAS.app
-  TOPPAS allows to create, edit, open, save, and run TOPP workflows.
-
 MSGFPlusAdapter
   Adapter for the MS-GF+ protein identification (database search) engine. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MSGFPlusAdapter.html).
 
diff --git a/docs/guides/user-guides/user-quickstart-guide.md b/docs/guides/user-guides/user-quickstart-guide.md
index 5293ab1b..71d07e42 100644
--- a/docs/guides/user-guides/user-quickstart-guide.md
+++ b/docs/guides/user-guides/user-quickstart-guide.md
@@ -19,8 +19,13 @@ Before using OpenMS, become familiar with the following terms:
 |--------------------|-------------|
 |**TOPPView**        |A tool that is used to view and explore {term}`LC-MS` data, alignments, groups, peptide identifications, and more.|
 |**TOPPAS**          |A graphical workflow design tool that is used to create pipelines from all {term}`TOPP tools` (and {term}`UTILS`).|
-|**TOPP tools**      |A set of command line tools. Each of these command line tools is a building block of an analysis pipeline and are chained together in a way that fits the requirements of the user. The {term}`TOPP tools` are accessible from a command prompt/shell or via {term}`TOPPAS`. See also: [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md) and [TOPP documentation](../../topp/topp.md)|
-|**UTILS**           |Similar to {term}`TOPP tools`, but with more supporting character, which are rarely used in a productive pipeline, but rather during pipeline construction or parameter optimization. See also: [UTILS documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html)|
+|**TOPP tools**      |A set of command line tools. Each of these command line tools is a building block of an analysis pipeline and are chained together in a way that fits the requirements of the user. The {term}`TOPP tools` are accessible from a command prompt/shell or via {term}`TOPPAS`. See also: [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md) and [TOPP documentation](../../topp-and-utils/topp-and-utils.md)|
+|**UTILS**           |Besides {term}`TOPP`, OpenMS offers range of other tools. They are not included in {term}`TOPP` as they are not part of typical analysis pipelines. A set of command line utilities, similar to {term}`TOPP tools`, mostly used during pipeline construction or parameter optimization. |
+
+```{seealso}
+
+[UTILS documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html)|
+```
 
 ```{important}
 Users can now use {term}`KNIME` in place of {term}`TOPPAS`; the later will deprecated with no support in near future.
@@ -32,7 +37,7 @@ Please find more information about using {term}`KNIME` in [KNIME tutorial](../..
 
 A good start are the example pipelines (select **File** > **Open example file** within {term}`TOPPAS`).
 
-Read the documentation of the tools see [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md), [TOPP documentation](../../topp/topp.md) and the one of ([TOPPAS tutorial](../../tutorials/TOPPAS/TOPPAS-tutorial.md)).
+Read the documentation of the tools see [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md), [TOPP documentation](../../topp-and-utils/topp-and-utils.md) and the one of ([TOPPAS tutorial](../../tutorials/TOPPAS/TOPPAS-tutorial.md)).
 
 Alternatively, use the command line and call tools directly. In this case, you'll probably want to use some type of shell
 script for automation.
@@ -54,7 +59,7 @@ The default parameters of each tool can usually be tweaked to fit the data and i
 
    e.g. `FileFilter -write_ini filefilter.ini`
 
-   Now, edit the INI file (which is a XML file) using the [INIFileEditor](../../topp/ini-file-editor.md), which is another GUI tool shipped with
+   Now, edit the INI file (which is a XML file) using the [INIFileEditor](../../topp-and-utils/ini-file-editor.md), which is another GUI tool shipped with
    OpenMS and similar to the one build into {term}`TOPPAS`.
 
 ### How do I feed the INI file to a Tool?
diff --git a/docs/index.rst b/docs/index.rst
index eb92fa7a..60195449 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -71,8 +71,8 @@ Contents
    :maxdepth: 2
    :caption: OpenMS TOPP Tools
 
-   topp/topp.md
-   topp/adding-new-tool-to-topp.md
+   topp-and-utils/topp-and-utils.md
+   topp-and-utils/adding-new-tool-to-topp.md
 
 .. toctree::
    :maxdepth: 2
diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index f6482b31..0da62ce9 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -5,16 +5,6 @@ Installation on GNU/Linux
 
 Use conda or bioconda to install OpenMS.
 
-1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
-2. Install OpenMS using conda:
-   `conda install -c openms openms`
-3. Other OpenMS packages can be installed using:
-   ```
-   conda install -c openms pyopenms
-   conda install -c openms openms-thirdparty
-   conda install -c openms libopenms
-   ```
-
 ```{tab} openms
 openms contains OpenMS C++ Tools.
 ```
@@ -32,6 +22,16 @@ openms-thirdparty are external tools that are wrapped in OpenMS with adapters. T
 the openms package.
 ```
 
+1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
+2. Install OpenMS using conda:
+   `conda install -c openms openms`
+3. Other OpenMS packages can be installed using:
+   ```
+   conda install -c openms pyopenms
+   conda install -c openms openms-thirdparty
+   conda install -c openms libopenms
+   ```
+
 To install using bioconda:
 
 ```
@@ -85,13 +85,8 @@ These packages are not directly maintained by the OpenMS team and they can not b
 same behaviour as when building it from source code. Also, their availability and version is subject to change and
 support might be limited (due to unforeseen or untested behaviour). It is suggested not to install them parallel to our
 Debian package.
-
 ```
 
-## Installation via building from source code
-
-The source code of OpenMS is available on GitHub. Follow [Building OpenMS on GNU/Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/install_linux.html) instructions on how to build OpenMS from source.
-
 ```{note}
 Some thirdparty software used via adapter tools in OpenMS might also require an installed JavaVM.
 ```
@@ -102,8 +97,17 @@ Make sure you have [Docker installed](https://docs.docker.com/engine/install/).
 
 Our Docker support is constantly updated. Images can be obtained via [ghcr.io](https://ghcr.io).
 
-1. [openms-executables](https://ghcr.io/openms/openms-executables:latest)
-2. [openms-library](https://ghcr.io/openms/openms-library:latest)
+```{tab}
+
+[openms-executables](https://ghcr.io/openms/openms-executables:latest)
+
+```
+
+```{tab}
+
+[openms-library](https://ghcr.io/openms/openms-library:latest)
+
+```
 
 Or via [BioContainers Registeries](https://biocontainers.pro/registry).
 
@@ -116,9 +120,9 @@ Docker images can be pulled via or one of the following commands:
 
 ```
 docker pull biocontainers/openms
-docker pull openms/library
-docker pull openms/executables
-docker pull openms/pyopenms
+docker pull biocontainers/libopenms
+docker pull biocontainers/openms-thirdparty
+docker pull biocontainers/pyopenms
 ```
 
 Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
diff --git a/docs/introduction.md b/docs/introduction.md
index 324089e2..c8d6ef45 100644
--- a/docs/introduction.md
+++ b/docs/introduction.md
@@ -94,13 +94,26 @@ Get started with installing OpenMS using the installers available for different
 ## Installation on different platforms
 
 ```{tab} GNU/Linux
+
+```bash
 wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb
+
+```
+
 ```
 
 ```{tab} Windows
+
+```bash
 wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe
 ```
 
+```
+
 ```{tab} macOS
+
+```bash
 wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg
 ```
+
+```
diff --git a/docs/topp/adding-new-tool-to-topp.md b/docs/topp-and-utils/adding-new-tool-to-topp.md
similarity index 100%
rename from docs/topp/adding-new-tool-to-topp.md
rename to docs/topp-and-utils/adding-new-tool-to-topp.md
diff --git a/docs/topp/ini-file-editor.md b/docs/topp-and-utils/ini-file-editor.md
similarity index 100%
rename from docs/topp/ini-file-editor.md
rename to docs/topp-and-utils/ini-file-editor.md
diff --git a/docs/topp-and-utils/proteomicslfq.md b/docs/topp-and-utils/proteomicslfq.md
new file mode 100644
index 00000000..55bd1122
--- /dev/null
+++ b/docs/topp-and-utils/proteomicslfq.md
@@ -0,0 +1,49 @@
+ProteomicsLFQ
+=============
+
+
+ProteomicsLFQ performs label-free quantification of peptides and proteins.
+
+## Input
+
+- Spectra in mzML format
+- Identifications in idXML or mzIdentML format with posterior error probabilities as score type. To generate those we
+  suggest to run:
+  - PeptideIndexer to annotate target and decoy information.
+  - PSMFeatureExtractor to annotate percolator features.
+  - PercolatorAdapter tool (score_type = 'q-value', -post-processing-tdc).
+  - IDFilter (pep:score = 0.01) to filter PSMs at 1% FDR.
+- An experimental design file:
+
+  ```{seealso}
+  [Experimental Design](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/classOpenMS_1_1ExperimentalDesign.html) for details.
+  ```
+- A protein database in with appended decoy sequences in FASTA format.
+  (e.g., generated by the [OpenMS DecoyDatabase tool](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/namespaceOpenMS.html)).
+  Processing:
+  ProteomicsLFQ has different methods to extract features: ID-based (targeted only), or both ID-based and untargeted.
+  -  The first method uses targeted feature dectection using RT and m/z information derived from identification data to
+     extract features.
+	 ```{note}
+	 Only identifications found in a particular MS run are used to extract features in the same run. No transfer of IDs
+	 (match between runs) is performed.
+	 ```
+  - The second method adds untargeted feature detection to obtain quantities from unidentified features. Transfer of Ids
+    (match between runs) is performed by transfering feature identifications to coeluting, unidentified features with
+	similar mass and RT in other runs.
+
+## Requantification
+
+Optionally, a requantification step is performed that tries to fill NA values. If a peptide has been quantified in
+more than half of all maps, the peptide is selected for requantification. In that case, the mean observed RT
+(and theoretical m/z) of the peptide is used to perform a second round of targeted extraction.
+
+## Output
+
+Output format are as follows:
+
+- mzTab file with analysis results.
+- MSstats file with analysis results for statistical downstream analysis in MSstats.
+- ConsensusXML file for visualization and further processing in OpenMS.
+
+Potential scripts to perform the search can be found under `src/tests/topp/ProteomicsLFQTestScripts`.
diff --git a/docs/topp/swathwizard.md b/docs/topp-and-utils/swathwizard.md
similarity index 100%
rename from docs/topp/swathwizard.md
rename to docs/topp-and-utils/swathwizard.md
diff --git a/docs/topp/topp.md b/docs/topp-and-utils/topp-and-utils.md
similarity index 61%
rename from docs/topp/topp.md
rename to docs/topp-and-utils/topp-and-utils.md
index 7309d620..23f0d78e 100644
--- a/docs/topp/topp.md
+++ b/docs/topp-and-utils/topp-and-utils.md
@@ -1,5 +1,5 @@
 TOPP
-===
+====
 
 **TOPP - The OpenMS Proteomics Pipeline** is a pipeline for the analysis of HPLC-MS data. It consists of several small
 applications that can be chained to create analysis pipelines tailored for a specific problem.
@@ -20,3 +20,25 @@ swathwizard
 ```
 
 For advanced documentation on every TOPP tool, see the [OpenMS TOPP API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html).
+
+UTILS
+=====
+
+Besides {term}`TOPP`, OpenMS offers range of other tools. They are not included in {term}`TOPP` as they are not part of
+typical analysis pipelines. A set of command line utilities, similar to {term}`TOPP tools`, mostly used during pipeline
+construction or parameter optimization.
+
+
+```{seealso}
+
+[UTILS documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html)
+
+```
+
+Let's explore one such utitliy tool:
+
+```{toctree}
+:maxdepth: 1
+
+proteomicslfq
+```
diff --git a/docs/topp/toppas.md b/docs/topp-and-utils/toppas.md
similarity index 100%
rename from docs/topp/toppas.md
rename to docs/topp-and-utils/toppas.md
diff --git a/docs/topp/toppview.md b/docs/topp-and-utils/toppview.md
similarity index 100%
rename from docs/topp/toppview.md
rename to docs/topp-and-utils/toppview.md
diff --git a/docs/tutorials/TOPP/display-modes-and-view-options.md b/docs/tutorials/TOPP/display-modes-and-view-options.md
index 503d3c41..75b4eac6 100644
--- a/docs/tutorials/TOPP/display-modes-and-view-options.md
+++ b/docs/tutorials/TOPP/display-modes-and-view-options.md
@@ -6,7 +6,7 @@ Display modes determine how intensities are displayed. View options configure th
 
 ![TOPPView Icons](../../images/tutorials/topp/TOPPView_icons.png)
 
-# Display Modes
+## Display Modes
 
 Intensity display modes determine the way peak intensities are displayed.
 
@@ -24,7 +24,7 @@ opened it corresponds to the normal mode.
 
 In this mode the maximum currently displayed intensity is treated as if it was the maximum overall intensity.
 
-# View Options
+## View Options
 
 View options configure the view of the current layer.
 
diff --git a/docs/tutorials/TOPP/peptide-property-prediction.md b/docs/tutorials/TOPP/peptide-property-prediction.md
index 1406e81f..c46ec173 100644
--- a/docs/tutorials/TOPP/peptide-property-prediction.md
+++ b/docs/tutorials/TOPP/peptide-property-prediction.md
@@ -1,7 +1,7 @@
 Peptide Property Prediction
 ===========================
 
-You can train a model for retention time prediction as well as for the prediction of proteotypic peptides.
+Train a model for retention time prediction as well as for the prediction of proteotypic peptides.
 
 Two applications has been described in the following publications: Nico Pfeifer, Andreas Leinenbach, Christian G. Huber
 and Oliver Kohlbacher Statistical learning of peptide retention behavior in chromatographic separations: A new
diff --git a/docs/tutorials/TOPP/picking-peaks.md b/docs/tutorials/TOPP/picking-peaks.md
index b31845b4..8a00b905 100644
--- a/docs/tutorials/TOPP/picking-peaks.md
+++ b/docs/tutorials/TOPP/picking-peaks.md
@@ -13,7 +13,7 @@ the approximate `fwhm` of peaks, use the estimation included in the PeakPickerWa
 to `true`. After applying the PeakPickerWavelet, observe which peak width was estimated and used for peak picking in the
 log window.
 
-To estimate the peak width, use the measuring tool ([Action Modes and Their Uses](views-in-toppview.md##action-modes-and-their-uses)) to determine
+To estimate the peak width, use the measuring tool ([Action Modes and Their Uses](views-in-toppview.md#action-modes-and-their-uses)) to determine
 the fwhm of one or several representative peaks.
 
 If the peak picker delivers only a few peaks even though the `peak_with` and `signal_to_noise` parameters are set to
diff --git a/docs/tutorials/TOPP/profile-data-processing.md b/docs/tutorials/TOPP/profile-data-processing.md
index 55340593..7c45c122 100644
--- a/docs/tutorials/TOPP/profile-data-processing.md
+++ b/docs/tutorials/TOPP/profile-data-processing.md
@@ -51,9 +51,7 @@ Please notice that this method is still **experimental** since it has not been t
 
   See the `PeakPickerHiRes` class documentation for a parameter list.
 
-## Finding the right parameters for the
-
-NoiseFilters, the BaselineFilter and the PeakPickers
+## Finding the right parameters for the NoiseFilters, the BaselineFilter and the PeakPickers
 
 Finding the right parameters is not trivial. The default parameters will not work on most datasets. In order to find
 good parameters, following this procedure:

From a940f0a59e56710881478fe239e674eaf02670c5 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Fri, 10 Jun 2022 17:53:34 +0530
Subject: [PATCH 006/183] fixes: merge conflicts

---
 docs/tutorials/TOPP/toppview-introduction.md | 85 --------------------
 1 file changed, 85 deletions(-)
 delete mode 100644 docs/tutorials/TOPP/toppview-introduction.md

diff --git a/docs/tutorials/TOPP/toppview-introduction.md b/docs/tutorials/TOPP/toppview-introduction.md
deleted file mode 100644
index 9a266acf..00000000
--- a/docs/tutorials/TOPP/toppview-introduction.md
+++ /dev/null
@@ -1,85 +0,0 @@
-TOPPView Introduction
-=====================
-
-{term}`TOPPView` is a viewer for {term}`MS` and {term}`HPLC-MS` data. It can be used to inspect files in {term}`mzML`,
-{term}`mzData`, {term}`mzXML` and several other text-based file formats.
-
-In each view, several datasets can be displayed using the layer concept. This allows visual comparison of several
-datasets as well as displaying input data and output data of an algorithm together.
-
-{term}`TOPPView` is intended for visual inspection of the data by experimentalists as well as for analysis software by
-developers.
-
-![TOPPView Parts](../../images/tutorials/topp/TOPPView_parts.png)
-
-The above example image shows a 2D view of TOPPView (blue rectangle) and the corresponding [Display modes and view options](display-modes-and-view-options.md) (red rectangle). The right dock area, shows the [Layers](#layers) (yellow rectangle), the [Spectrum browser](#spectrum-browser) (magenta rectangle) and the [Data filtering](data-filtering) (green rectangle). Switch between open windows can
-be done using the tab bar (black rectangle).
-
-## Layers
-
-Each view of TOPPView supports several datasets, called layers. In the *layer manager* (dock window in the upper right
-corner), layers can be hidden and shown using the check box in front of each layer name.
-
-By clicking on a layer, this layer is selected, which is indicated by a blue background. The selected layer can be
-manipulated using the *Tools* menu.
-
-Layers can be copied by dragging them to the tab bar. If the layer is dropped on a tab, it is added to the corresponding
-window. If the layer is dropped on the tab bar but not on a tab, a new window with that layer is added.
-
-## Spectrum browser
-
-The spectra contained in a peak map can be browsed in the *spectrum browser*. It displays a tree view of all spectra in
-the current layer, where a spectrum with MS level *n* is a child of the spectrum with MS level *n - 1* that contains its
-corresponding precursor peak. For each spectrum in the list, the retention time and (for spectra with MS level > 1) the
-m/z value of the precursor peak are also shown.
-
-If a 2D or 3D window is active, double-clicking a spectrum will open it in a new 1D window. If the active window is a 1D
-view, the spectra can be browsed and the currently selected spectrum will be shown.
-
-## Data filtering
-
-TOPPView allows filtering of the displayed peak data and feature data. Peak data can be filtered according to intensity
-and meta data. Meta data is arbitrary data the peak is annotated with. Feature data can be filtered according to
-intensity, charge, quality and meta data.
-
-Data filters are managed by a dock window. Filters can be added, removed and edited through the context menu (right
-button mouse click) of the data filters window. For convenience, filters can also be edited by double-clicking them.
-
-## Command line options
-
-Several files can be opened in one layer from the command line by putting a '+' character between the file names. The
-following command opens three files in three layers of the same window:
-
-```bash
-TOPPView file1.mzML + file2.mzML + file3.mzML
-```
-
-Without the '+' the files would be opened in three different tabs.
-
-The color gradient used to display a file can be changed by adding one of several '@' commands. The following command
-opens the file with a white-to-black gradient:
-
-```bash
-TOPPView file1.mzML @bw
-```
-
-Automatic annotation of a layer with ID data (.osw files etc) can be performed by using the '!' character. This will
-treat the next filename as annotation to the previous layer. The following command opens two layers in the same tab,
-with the first layer being annotated:
-
-```bash
-TOPPView file1.mzML ! file1.idXML + file2.mzML
-```
-
-For more information on command line parameters call:
-
-```bash
-TOPPView --help
-```
-
-## Looking for help?
-
-You can display a short help text for each button and dock window of TOPPView by clicking on it in *What's this?* mode.
-*What's this?* mode can be entered using the *Help* menu.
-
-![](../../images/tutorials/topp/TOPPView_help.png)

From ab7106e25089d3c2b29d2b888901352aea820896 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Fri, 10 Jun 2022 15:27:02 +0200
Subject: [PATCH 007/183] Major fix of installation instructions

---
 .../installation-on-gnu-linux.md              | 105 +++++++++++++-----
 1 file changed, 76 insertions(+), 29 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index f6482b31..ff9b12fb 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -3,41 +3,68 @@ Installation on GNU/Linux
 
 ## Install via Conda
 
-Use conda or bioconda to install OpenMS.
+You can use conda to install the OpenMS library and tools without user interface. Depending on the conda channel, you can
+obtain release versions (`bioconda` channel) and nightly versions (`openms` channel).
 
 1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
-2. Install OpenMS using conda:
-   `conda install -c openms openms`
-3. Other OpenMS packages can be installed using:
-   ```
-   conda install -c openms pyopenms
-   conda install -c openms openms-thirdparty
-   conda install -c openms libopenms
+2. Add channels for dependencies:
    ```
+    conda config --add channels defaults
+    conda config --add channels bioconda
+    conda config --add channels conda-forge
+4. Install any of the following packages related to OpenMS
 
-```{tab} openms
+```{group-tab} openms
 openms contains OpenMS C++ Tools.
 ```
 
-```{tab} libopenms
+```{group-tab} libopenms
 libopenms is the C++ library required for the OpenMS C++ Tools to work.
 ```
 
-```{tab} pyopenms
+```{group-tab} pyopenms
 pyopenms is the python package that allows to use algorithms from libopenms in Python.
 ```
 
-```{tab} openms-thirdparty
+```{group-tab} openms-thirdparty
 openms-thirdparty are external tools that are wrapped in OpenMS with adapters. This is required to use the adapters in
 the openms package.
 ```
 
-To install using bioconda:
+via `bioconda` for release versions
+
+```{code-tab} bash openms
+conda install openms
+```
+
+```{code-tab} bash libopenms
+conda install libopenms
+```
 
+```{code-tab} bash pyopenms
+conda install pyopenms
 ```
-conda install -c bioconda openms
-conda install -c bioconda libopenms
-conda install -c bioconda openms-thirdparty
+
+```{code-tab} bash openms-thirdparty
+conda install openms-thirdparty
+```
+
+or our own `openms` channel for nightly snapshots (which are build based on the same bioconda dependencies)
+
+```{code-tab} bash openms
+conda install -c openms openms
+```
+
+```{code-tab} bash libopenms
+conda install -c openms libopenms
+```
+
+```{code-tab} bash pyopenms
+conda install -c openms pyopenms
+```
+
+```{code-tab} bash openms-thirdparty
+conda install -c openms openms-thirdparty
 ```
 
 ## Install via Debian package
@@ -96,30 +123,50 @@ The source code of OpenMS is available on GitHub. Follow [Building OpenMS on GNU
 Some thirdparty software used via adapter tools in OpenMS might also require an installed JavaVM.
 ```
 
-## Run via a (Bio)Docker image
+## Run via a (Bio)Container
 
-Make sure you have [Docker installed](https://docs.docker.com/engine/install/).
+Install a containerization software (e.g., [Docker](https://docs.docker.com/engine/install/) or [Singularity](https://sylabs.io/guides/3.0/user-guide/quick_start.html#quick-installation-steps))
 
-Our Docker support is constantly updated. Images can be obtained via [ghcr.io](https://ghcr.io).
+Our container support is constantly updated. Docker images provided by us,
+can be obtained via [ghcr.io](https://ghcr.io).
 
-1. [openms-executables](https://ghcr.io/openms/openms-executables:latest)
-2. [openms-library](https://ghcr.io/openms/openms-library:latest)
+1. [openms-executables](https://ghcr.io/openms/openms-executables)
+2. [openms-library](https://ghcr.io/openms/openms-library)
 
-Or via [BioContainers Registeries](https://biocontainers.pro/registry).
+Otherwise, the [BioContainers Registries](https://biocontainers.pro/registry) and the associated Galaxy
+project provide native containers from our bioconda packages for both Docker and Singularity.
 
 1. [BioContainers libopenms](https://biocontainers.pro/tools/libopenms)
 2. [BioContainers openms](https://biocontainers.pro/tools/openms)
 3. [BioContainers openms-thirdparty](https://biocontainers.pro/tools/openms-thirdparty)
 4. [BioContainers pyOpenMS](https://biocontainers.pro/tools/pyopenms)
 
-Docker images can be pulled via or one of the following commands:
+Images of the containers can be pulled via or one of the following commands:
+
+```{code-tab} bash Docker
+docker pull quay.io/biocontainers/libopenms
+docker pull quay.io/biocontainers/openms
+docker pull quay.io/biocontainers/pyopenms
+docker pull quay.io/biocontainers/openms-thirdparty
+```
 
+```{code-tab} bash Singularity
+docker pull https://depot.galaxyproject.org/singularity/libopenms
+docker pull https://depot.galaxyproject.org/singularity/openms
+docker pull https://depot.galaxyproject.org/singularity/pyopenms
+docker pull https://depot.galaxyproject.org/singularity/openms-thirdparty
 ```
-docker pull biocontainers/openms
-docker pull openms/library
-docker pull openms/executables
-docker pull openms/pyopenms
+If Singularity images fail to download or run, try to use the Docker images as Singularity will automatically convert them.
+
+Docker images from our own continuous integration can be installed via the following commands:
+
 ```
+docker pull ghcr.io/openms/openms-library
+docker pull ghcr.io/openms/openms-executables
+```
+
+per default this results in the download of the latest nightly snapshot. Specify a release version to
+receive a stable version.
 
-Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
-GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
+Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) yourself can be found on
+GitHub in our [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.

From eaf3a63f1dae721a065f13ce33e39db874520209 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 15:30:30 +0200
Subject: [PATCH 008/183] Fix

---
 docs/installations/installation-on-gnu-linux.md | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index ff9b12fb..e85491c8 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -8,11 +8,12 @@ obtain release versions (`bioconda` channel) and nightly versions (`openms` chan
 
 1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
 2. Add channels for dependencies:
-   ```
+   ```bash
     conda config --add channels defaults
     conda config --add channels bioconda
     conda config --add channels conda-forge
-4. Install any of the following packages related to OpenMS
+   ```
+3. Install any of the following packages related to OpenMS
 
 ```{group-tab} openms
 openms contains OpenMS C++ Tools.
@@ -160,7 +161,7 @@ If Singularity images fail to download or run, try to use the Docker images as S
 
 Docker images from our own continuous integration can be installed via the following commands:
 
-```
+```bash
 docker pull ghcr.io/openms/openms-library
 docker pull ghcr.io/openms/openms-executables
 ```

From b46d1124b91f521187ac3d9e9c4fdae91966603f Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 15:49:13 +0200
Subject: [PATCH 009/183] Fixes to tabbing

---
 .../installation-on-gnu-linux.md              | 49 +++++++++++++------
 1 file changed, 35 insertions(+), 14 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index 1d77b5e9..31cb6501 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -15,58 +15,74 @@ obtain release versions (`bioconda` channel) and nightly versions (`openms` chan
    ```
 3. Install any of the following packages related to OpenMS
 
-```{group-tab} openms
+```{tab} openms
 openms contains OpenMS C++ Tools.
 ```
 
-```{group-tab} libopenms
+```{tab} libopenms
 libopenms is the C++ library required for the OpenMS C++ Tools to work.
 ```
 
-```{group-tab} pyopenms
+```{tab} pyopenms
 pyopenms is the python package that allows to use algorithms from libopenms in Python.
 ```
 
-```{group-tab} openms-thirdparty
+```{tab} openms-thirdparty
 openms-thirdparty are external tools that are wrapped in OpenMS with adapters. This is required to use the adapters in
 the openms package.
 ```
 
 via `bioconda` for release versions
 
-```{code-tab} bash openms
+````{tab} openms
+```bash
 conda install openms
 ```
+````
 
-```{code-tab} bash libopenms
+````{tab} libopenms
+```bash
 conda install libopenms
 ```
+````
 
-```{code-tab} bash pyopenms
+````{tab} pyopenms
+```bash
 conda install pyopenms
 ```
+````
 
-```{code-tab} bash openms-thirdparty
+````{tab} openms-thirdparty
+```bash
 conda install openms-thirdparty
 ```
+````
 
 or our own `openms` channel for nightly snapshots (which are build based on the same bioconda dependencies)
 
-```{code-tab} bash openms
+````{tab} openms
+```bash
 conda install -c openms openms
 ```
+````
 
-```{code-tab} bash libopenms
+````{tab} libopenms
+```bash
 conda install -c openms libopenms
 ```
+````
 
-```{code-tab} bash pyopenms
+````{tab} pyopenms
+```bash
 conda install -c openms pyopenms
 ```
+````
 
-```{code-tab} bash openms-thirdparty
+````{tab} openms-thirdparty
+```bash
 conda install -c openms openms-thirdparty
 ```
+````
 
 ## Install via Debian package
 
@@ -139,19 +155,24 @@ project provide native containers from our bioconda packages for both Docker and
 
 Images of the containers can be pulled via or one of the following commands:
 
-```{code-tab} bash Docker
+````{tab} Docker
+```bash
 docker pull quay.io/biocontainers/libopenms
 docker pull quay.io/biocontainers/openms
 docker pull quay.io/biocontainers/pyopenms
 docker pull quay.io/biocontainers/openms-thirdparty
 ```
+````
 
-```{code-tab} bash Singularity
+````{tab}Singularity
+```bash
 docker pull https://depot.galaxyproject.org/singularity/libopenms
 docker pull https://depot.galaxyproject.org/singularity/openms
 docker pull https://depot.galaxyproject.org/singularity/pyopenms
 docker pull https://depot.galaxyproject.org/singularity/openms-thirdparty
 ```
+````
+
 If Singularity images fail to download or run, try to use the Docker images as Singularity will automatically convert them.
 
 Docker images from our own continuous integration can be installed via the following commands:

From 83540a0dac5770924a52c7e13e09be8394bfa0aa Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 15:54:46 +0200
Subject: [PATCH 010/183] whitespace

---
 docs/installations/installation-on-gnu-linux.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index 31cb6501..60aac51b 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -164,7 +164,7 @@ docker pull quay.io/biocontainers/openms-thirdparty
 ```
 ````
 
-````{tab}Singularity
+````{tab} Singularity
 ```bash
 docker pull https://depot.galaxyproject.org/singularity/libopenms
 docker pull https://depot.galaxyproject.org/singularity/openms

From 0241aa2c1c9e4ffd754ab0a6dea7ffd98967c15a Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 16:07:31 +0200
Subject: [PATCH 011/183] [FIX] allow crosslinking in markdown

---
 conf.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/conf.py b/conf.py
index 1fd961a6..97f4ccbc 100644
--- a/conf.py
+++ b/conf.py
@@ -46,6 +46,9 @@
   "linkify_fuzzy_links",
 ]
 
+# Generate header anchors for cross-linking in markdown until depth n
+myst_heading_anchors = 3
+
 autosummary_generate = True
 autosummary_imported_members = True
 

From 4e7cf57b0cb753de361692aff2887ad1e5263b41 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 16:21:56 +0200
Subject: [PATCH 012/183] Update conda instructions for macOS

---
 docs/installations/installation-on-macos.md | 22 +++++++++++++++++++--
 1 file changed, 20 insertions(+), 2 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 4e1769c3..14a35775 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -37,9 +37,27 @@ source ${OPENMS_TOPP_PATH}/.TOPP_bash_profile
 
 Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally (e.g., `/Applications/OpenMS-<version>`)
 
-## Install via Conda or Bioconda
+## Install via Conda with the Bioconda channel
 
-Follow [these](installation-on-gnu-linux.md#install-via-conda) instructions.
+Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#install-via-conda). Use the Terminal.app or any
+terminal of your choice to run the commands.
+
+```{note}
+Due to unavailability of an exact copy of the macOS build machines used in bioconda, we currently cannot offer nightly
+builds for macOS on our own conda channel `openms`.
+```
+
+## Run via (Bio)Container
+
+Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#run-via-a-bio-container). Make sure to
+follow specific installation instructions for macOS during the installation of the containerization software.
+Use the Terminal.app or any terminal of your choice to run the commands.
+
+```{note}
+Running OpenMS containers (currently built for Linux) on macOS involves
+running virtual machines (sometimes hidden from the user, e.g., with Docker).
+This comes with disadvantages in runtime and memory consumption.
+```
 
 
 ## Build OpenMS from source

From 940fbdf84cfeb83e60cef1b064868881fed685c0 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 17:21:13 +0200
Subject: [PATCH 013/183] try different link syntax

#93
---
 docs/installations/installation-on-macos.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 14a35775..48b5c61e 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -39,7 +39,7 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 ## Install via Conda with the Bioconda channel
 
-Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#install-via-conda). Use the Terminal.app or any
+Follow the instructions for {ref}`GNU/Linux <./installation-on-gnu-linux.md#install-via-conda>`. Use the Terminal.app or any
 terminal of your choice to run the commands.
 
 ```{note}
@@ -49,7 +49,7 @@ builds for macOS on our own conda channel `openms`.
 
 ## Run via (Bio)Container
 
-Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#run-via-a-bio-container). Make sure to
+Follow the instructions for{ref}`GNU/Linux <./installation-on-gnu-linux.md#run-via-a-bio-container>`. Make sure to
 follow specific installation instructions for macOS during the installation of the containerization software.
 Use the Terminal.app or any terminal of your choice to run the commands.
 

From e1f5b66fe28d895cf7e48f5f548f09076ca38b4b Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <pfeuffer@informatik.uni-tuebingen.de>
Date: Sat, 11 Jun 2022 20:44:34 +0200
Subject: [PATCH 014/183] Try adding autosection

#93
---
 conf.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/conf.py b/conf.py
index 97f4ccbc..d69c157b 100644
--- a/conf.py
+++ b/conf.py
@@ -30,6 +30,7 @@
   'sphinx_copybutton',
   'sphinx.ext.autodoc',
   'sphinx.ext.autosummary',
+  'sphinx.ext.autosectionlabel',
   'myst_parser',
   'notfound.extension',
   'sphinxcontrib.images',

From 2c0f172202a35a5f7fb2d5c20b25913311777620 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:00 +0530
Subject: [PATCH 015/183] Revert "Try adding autosection"

This reverts commit e1f5b66fe28d895cf7e48f5f548f09076ca38b4b.
---
 conf.py | 1 -
 1 file changed, 1 deletion(-)

diff --git a/conf.py b/conf.py
index d69c157b..97f4ccbc 100644
--- a/conf.py
+++ b/conf.py
@@ -30,7 +30,6 @@
   'sphinx_copybutton',
   'sphinx.ext.autodoc',
   'sphinx.ext.autosummary',
-  'sphinx.ext.autosectionlabel',
   'myst_parser',
   'notfound.extension',
   'sphinxcontrib.images',

From fea35343a12719360e7397f69e8e6dcf3876bf33 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:07 +0530
Subject: [PATCH 016/183] Revert "try different link syntax"

This reverts commit 940fbdf84cfeb83e60cef1b064868881fed685c0.
---
 docs/installations/installation-on-macos.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 48b5c61e..14a35775 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -39,7 +39,7 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 ## Install via Conda with the Bioconda channel
 
-Follow the instructions for {ref}`GNU/Linux <./installation-on-gnu-linux.md#install-via-conda>`. Use the Terminal.app or any
+Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#install-via-conda). Use the Terminal.app or any
 terminal of your choice to run the commands.
 
 ```{note}
@@ -49,7 +49,7 @@ builds for macOS on our own conda channel `openms`.
 
 ## Run via (Bio)Container
 
-Follow the instructions for{ref}`GNU/Linux <./installation-on-gnu-linux.md#run-via-a-bio-container>`. Make sure to
+Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#run-via-a-bio-container). Make sure to
 follow specific installation instructions for macOS during the installation of the containerization software.
 Use the Terminal.app or any terminal of your choice to run the commands.
 

From 75cd3c09934eef9e5e1d748b537fcf8acd19bd5f Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:14 +0530
Subject: [PATCH 017/183] Revert "Update conda instructions for macOS"

This reverts commit 4e7cf57b0cb753de361692aff2887ad1e5263b41.
---
 docs/installations/installation-on-macos.md | 22 ++-------------------
 1 file changed, 2 insertions(+), 20 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 14a35775..4e1769c3 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -37,27 +37,9 @@ source ${OPENMS_TOPP_PATH}/.TOPP_bash_profile
 
 Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally (e.g., `/Applications/OpenMS-<version>`)
 
-## Install via Conda with the Bioconda channel
+## Install via Conda or Bioconda
 
-Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#install-via-conda). Use the Terminal.app or any
-terminal of your choice to run the commands.
-
-```{note}
-Due to unavailability of an exact copy of the macOS build machines used in bioconda, we currently cannot offer nightly
-builds for macOS on our own conda channel `openms`.
-```
-
-## Run via (Bio)Container
-
-Follow the instructions for [GNU/Linux](./installation-on-gnu-linux.md#run-via-a-bio-container). Make sure to
-follow specific installation instructions for macOS during the installation of the containerization software.
-Use the Terminal.app or any terminal of your choice to run the commands.
-
-```{note}
-Running OpenMS containers (currently built for Linux) on macOS involves
-running virtual machines (sometimes hidden from the user, e.g., with Docker).
-This comes with disadvantages in runtime and memory consumption.
-```
+Follow [these](installation-on-gnu-linux.md#install-via-conda) instructions.
 
 
 ## Build OpenMS from source

From a1a7f695e9e3d1908972cad24f9ab478c87538c6 Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:29 +0530
Subject: [PATCH 018/183] Revert "[FIX] allow crosslinking in markdown"

This reverts commit 0241aa2c1c9e4ffd754ab0a6dea7ffd98967c15a.
---
 conf.py | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/conf.py b/conf.py
index 97f4ccbc..1fd961a6 100644
--- a/conf.py
+++ b/conf.py
@@ -46,9 +46,6 @@
   "linkify_fuzzy_links",
 ]
 
-# Generate header anchors for cross-linking in markdown until depth n
-myst_heading_anchors = 3
-
 autosummary_generate = True
 autosummary_imported_members = True
 

From 8a8cb201de1d4f40b355405234c2037cd7bde18f Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:38 +0530
Subject: [PATCH 019/183] Revert "whitespace"

This reverts commit 83540a0dac5770924a52c7e13e09be8394bfa0aa.
---
 docs/installations/installation-on-gnu-linux.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index f6c69fff..cd90a51a 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -164,7 +164,7 @@ docker pull quay.io/biocontainers/openms-thirdparty
 ```
 ````
 
-````{tab} Singularity
+````{tab}Singularity
 ```bash
 docker pull https://depot.galaxyproject.org/singularity/libopenms
 docker pull https://depot.galaxyproject.org/singularity/openms

From dbe234532059b1afb6efc6a778c18ff75e34efff Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:23:43 +0530
Subject: [PATCH 020/183] Revert "Fixes to tabbing"

This reverts commit b46d1124b91f521187ac3d9e9c4fdae91966603f.
---
 .../installation-on-gnu-linux.md              | 49 ++++++-------------
 1 file changed, 14 insertions(+), 35 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index cd90a51a..4ba01965 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -15,74 +15,58 @@ obtain release versions (`bioconda` channel) and nightly versions (`openms` chan
    ```
 3. Install any of the following packages related to OpenMS
 
-```{tab} openms
+```{group-tab} openms
 openms contains OpenMS C++ Tools.
 ```
 
-```{tab} libopenms
+```{group-tab} libopenms
 libopenms is the C++ library required for the OpenMS C++ Tools to work.
 ```
 
-```{tab} pyopenms
+```{group-tab} pyopenms
 pyopenms is the python package that allows to use algorithms from libopenms in Python.
 ```
 
-```{tab} openms-thirdparty
+```{group-tab} openms-thirdparty
 openms-thirdparty are external tools that are wrapped in OpenMS with adapters. This is required to use the adapters in
 the openms package.
 ```
 
 via `bioconda` for release versions
 
-````{tab} openms
-```bash
+```{code-tab} bash openms
 conda install openms
 ```
-````
 
-````{tab} libopenms
-```bash
+```{code-tab} bash libopenms
 conda install libopenms
 ```
-````
 
-````{tab} pyopenms
-```bash
+```{code-tab} bash pyopenms
 conda install pyopenms
 ```
-````
 
-````{tab} openms-thirdparty
-```bash
+```{code-tab} bash openms-thirdparty
 conda install openms-thirdparty
 ```
-````
 
 or our own `openms` channel for nightly snapshots (which are build based on the same bioconda dependencies)
 
-````{tab} openms
-```bash
+```{code-tab} bash openms
 conda install -c openms openms
 ```
-````
 
-````{tab} libopenms
-```bash
+```{code-tab} bash libopenms
 conda install -c openms libopenms
 ```
-````
 
-````{tab} pyopenms
-```bash
+```{code-tab} bash pyopenms
 conda install -c openms pyopenms
 ```
-````
 
-````{tab} openms-thirdparty
-```bash
+```{code-tab} bash openms-thirdparty
 conda install -c openms openms-thirdparty
 ```
-````
 
 ## Install via Debian package
 
@@ -155,24 +139,19 @@ project provide native containers from our bioconda packages for both Docker and
 
 Images of the containers can be pulled via or one of the following commands:
 
-````{tab} Docker
-```bash
+```{code-tab} bash Docker
 docker pull quay.io/biocontainers/libopenms
 docker pull quay.io/biocontainers/openms
 docker pull quay.io/biocontainers/pyopenms
 docker pull quay.io/biocontainers/openms-thirdparty
 ```
-````
 
-````{tab}Singularity
-```bash
+```{code-tab} bash Singularity
 docker pull https://depot.galaxyproject.org/singularity/libopenms
 docker pull https://depot.galaxyproject.org/singularity/openms
 docker pull https://depot.galaxyproject.org/singularity/pyopenms
 docker pull https://depot.galaxyproject.org/singularity/openms-thirdparty
 ```
-````
-
 If Singularity images fail to download or run, try to use the Docker images as Singularity will automatically convert them.
 
 Docker images from our own continuous integration can be installed via the following commands:

From 46cd6cc8b0bf9b4d0b01433e87e637dad4b1e4fa Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:24:14 +0530
Subject: [PATCH 021/183] Revert "Fix"

This reverts commit eaf3a63f1dae721a065f13ce33e39db874520209.
---
 docs/installations/installation-on-gnu-linux.md | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index 4ba01965..ed540d21 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -8,12 +8,11 @@ obtain release versions (`bioconda` channel) and nightly versions (`openms` chan
 
 1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
 2. Add channels for dependencies:
-   ```bash
+   ```
     conda config --add channels defaults
     conda config --add channels bioconda
     conda config --add channels conda-forge
-   ```
-3. Install any of the following packages related to OpenMS
+4. Install any of the following packages related to OpenMS
 
 ```{group-tab} openms
 openms contains OpenMS C++ Tools.
@@ -156,7 +155,7 @@ If Singularity images fail to download or run, try to use the Docker images as S
 
 Docker images from our own continuous integration can be installed via the following commands:
 
-```bash
+```
 docker pull ghcr.io/openms/openms-library
 docker pull ghcr.io/openms/openms-executables
 ```

From 6113117d3f60780bb16e5f3da6b3110c740764af Mon Sep 17 00:00:00 2001
From: Tapasweni Pathak <tapaswenipathak@gmail.com>
Date: Mon, 13 Jun 2022 08:26:14 +0530
Subject: [PATCH 022/183] Revert "Major fix of installation instructions"

This reverts commit ab7106e25089d3c2b29d2b888901352aea820896.
---
 .../installation-on-gnu-linux.md              | 107 +++++-------------
 1 file changed, 30 insertions(+), 77 deletions(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index ed540d21..a8d7c3ed 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -3,68 +3,41 @@ Installation on GNU/Linux
 
 ## Install via Conda
 
-You can use conda to install the OpenMS library and tools without user interface. Depending on the conda channel, you can
-obtain release versions (`bioconda` channel) and nightly versions (`openms` channel).
+Use conda or bioconda to install OpenMS.
 
 1. Follow the instructions to [install conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html).
-2. Add channels for dependencies:
+2. Install OpenMS using conda:
+   `conda install -c openms openms`
+3. Other OpenMS packages can be installed using:
+   ```
+   conda install -c openms pyopenms
+   conda install -c openms openms-thirdparty
+   conda install -c openms libopenms
    ```
-    conda config --add channels defaults
-    conda config --add channels bioconda
-    conda config --add channels conda-forge
-4. Install any of the following packages related to OpenMS
 
-```{group-tab} openms
+```{tab} openms
 openms contains OpenMS C++ Tools.
 ```
 
-```{group-tab} libopenms
+```{tab} libopenms
 libopenms is the C++ library required for the OpenMS C++ Tools to work.
 ```
 
-```{group-tab} pyopenms
+```{tab} pyopenms
 pyopenms is the python package that allows to use algorithms from libopenms in Python.
 ```
 
-```{group-tab} openms-thirdparty
+```{tab} openms-thirdparty
 openms-thirdparty are external tools that are wrapped in OpenMS with adapters. This is required to use the adapters in
 the openms package.
 ```
 
-via `bioconda` for release versions
-
-```{code-tab} bash openms
-conda install openms
-```
-
-```{code-tab} bash libopenms
-conda install libopenms
-```
-
-```{code-tab} bash pyopenms
-conda install pyopenms
-```
-
-```{code-tab} bash openms-thirdparty
-conda install openms-thirdparty
-```
+To install using bioconda:
 
-or our own `openms` channel for nightly snapshots (which are build based on the same bioconda dependencies)
-
-```{code-tab} bash openms
-conda install -c openms openms
 ```
-
-```{code-tab} bash libopenms
-conda install -c openms libopenms
-```
-
-```{code-tab} bash pyopenms
-conda install -c openms pyopenms
-```
-
-```{code-tab} bash openms-thirdparty
-conda install -c openms openms-thirdparty
+conda install -c bioconda openms
+conda install -c bioconda libopenms
+conda install -c bioconda openms-thirdparty
 ```
 
 ## Install via Debian package
@@ -118,54 +91,34 @@ Debian package.
 Some thirdparty software used via adapter tools in OpenMS might also require an installed JavaVM.
 ```
 
-## Run via a (Bio)Container
+## Run via a (Bio)Docker image
 
-Install a containerization software (e.g., [Docker](https://docs.docker.com/engine/install/) or [Singularity](https://sylabs.io/guides/3.0/user-guide/quick_start.html#quick-installation-steps))
+Make sure you have [Docker installed](https://docs.docker.com/engine/install/).
 
-Our container support is constantly updated. Docker images provided by us,
-can be obtained via [ghcr.io](https://ghcr.io).
+Our Docker support is constantly updated. Images can be obtained via [ghcr.io](https://ghcr.io).
 
-1. [openms-executables](https://ghcr.io/openms/openms-executables)
-2. [openms-library](https://ghcr.io/openms/openms-library)
+1. [openms-executables](https://ghcr.io/openms/openms-executables:latest)
+2. [openms-library](https://ghcr.io/openms/openms-library:latest)
 
-Otherwise, the [BioContainers Registries](https://biocontainers.pro/registry) and the associated Galaxy
-project provide native containers from our bioconda packages for both Docker and Singularity.
+Or via [BioContainers Registeries](https://biocontainers.pro/registry).
 
 1. [BioContainers libopenms](https://biocontainers.pro/tools/libopenms)
 2. [BioContainers openms](https://biocontainers.pro/tools/openms)
 3. [BioContainers openms-thirdparty](https://biocontainers.pro/tools/openms-thirdparty)
 4. [BioContainers pyOpenMS](https://biocontainers.pro/tools/pyopenms)
 
-Images of the containers can be pulled via or one of the following commands:
+Docker images can be pulled via or one of the following commands:
 
-```{code-tab} bash Docker
-docker pull quay.io/biocontainers/libopenms
-docker pull quay.io/biocontainers/openms
-docker pull quay.io/biocontainers/pyopenms
-docker pull quay.io/biocontainers/openms-thirdparty
 ```
-
-```{code-tab} bash Singularity
-docker pull https://depot.galaxyproject.org/singularity/libopenms
-docker pull https://depot.galaxyproject.org/singularity/openms
-docker pull https://depot.galaxyproject.org/singularity/pyopenms
-docker pull https://depot.galaxyproject.org/singularity/openms-thirdparty
+docker pull biocontainers/openms
+docker pull openms/library
+docker pull openms/executables
+docker pull openms/pyopenms
 ```
-If Singularity images fail to download or run, try to use the Docker images as Singularity will automatically convert them.
-
-Docker images from our own continuous integration can be installed via the following commands:
-
-```
-docker pull ghcr.io/openms/openms-library
-docker pull ghcr.io/openms/openms-executables
-```
-
-per default this results in the download of the latest nightly snapshot. Specify a release version to
-receive a stable version.
-
-Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) yourself can be found on
-GitHub in our [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
 
 ## Build OpenMS from source
 
 To build OpenMS from source, follow the build instructions for [Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_linux.html).
+
+Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
+GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.

From c6623d2d358c080d4a3dde07a889ba4d38bcc496 Mon Sep 17 00:00:00 2001
From: greengypsy <31978630+greengypsy@users.noreply.github.com>
Date: Fri, 24 Jun 2022 19:46:09 +0930
Subject: [PATCH 023/183] Documentation urls check (#114)

* added action.yml

* created workflows folder and added action.yml to workflows

* moved workflows to .github

* fixed pull request checklist deadlink

* set max-depth to 2

* set max-depth to 7 and change link in toppas.md

* edited action.yml and fixed links

* added a config.json file for action.yml

* corrected action.yml

* made discussed changes to action.yml file

* added quotation marks to main branch

* added current branch to check if script works

* removed rst extension

* fixed indentation in action.yml

* added current branch

* added full file path to config.json

* added current branch again

* added base braanch as develop

* base-branch

* set base-branch to staging

* remove current branch
---
 .github/workflows/action.yml                 | 29 ++++++++++++++++++++
 .github/workflows/config.json                |  7 +++++
 docs/faqs/contributor-faq.md                 |  7 ++---
 docs/faqs/developer-faq.md                   |  6 ++--
 docs/guides/contributors-quickstart-guide.md |  4 +--
 docs/topp-and-utils/toppas.md                |  2 +-
 6 files changed, 45 insertions(+), 10 deletions(-)
 create mode 100644 .github/workflows/action.yml
 create mode 100644 .github/workflows/config.json

diff --git a/.github/workflows/action.yml b/.github/workflows/action.yml
new file mode 100644
index 00000000..600f1116
--- /dev/null
+++ b/.github/workflows/action.yml
@@ -0,0 +1,29 @@
+name: Documentation URLs Check
+
+on:
+  pull_request:
+  push:
+    branches:
+      - 'release-*'
+      - 'develop'
+      - 'staging'
+      - 'main'
+
+    tags:
+      - 'v*'
+  schedule:
+    # Run everyday at 9:00 AM (See https://pubs.opengroup.org/onlinepubs/9699919799/utilities/crontab.html#tag_20_25_07)
+    - cron: "1 2 * * *"
+
+jobs:
+  markdown-link-check:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@master
+    - uses: gaurav-nelson/github-action-markdown-link-check@v1
+      with:
+        base-branch: 'staging'
+        max-depth: -1
+        check-modified-files-only: 'yes'
+        config-file: '.github/workflows/config.json'
+        file-extension: '.md'
diff --git a/.github/workflows/config.json b/.github/workflows/config.json
new file mode 100644
index 00000000..7aa15122
--- /dev/null
+++ b/.github/workflows/config.json
@@ -0,0 +1,7 @@
+{
+  "ignorePatterns": [
+    {
+      "pattern": "^http://docs.github", "^pkgs.org"
+    }
+  ]
+}
diff --git a/docs/faqs/contributor-faq.md b/docs/faqs/contributor-faq.md
index aaf96ebe..1cd61c6e 100644
--- a/docs/faqs/contributor-faq.md
+++ b/docs/faqs/contributor-faq.md
@@ -11,7 +11,7 @@ The following section provides general information to new contributors.
 
 * Check out the development version of OpenMS (see OpenMS [releases and installers](downloads/releases.md)).
 * Build OpenMS according to the installation instructions.
-* Read the [OpenMS Coding Conventions](https://github.com/OpenMS/OpenMS/wiki/Coding-conventions).
+* Read the [OpenMS Coding Conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
 * Read the [OpenMS Tutorial](../tutorials/user-tutorial.md).
 * Create a GitHub account.
 * Subscribe to the [open-ms-general](https://sourceforge.net/projects/open-ms/lists/open-ms-general) or [contact us](../contact-us.md).
@@ -23,14 +23,14 @@ to `TOOLS` if they are stable enough, are fully tested, fully documented, and a
 
 ### I have written a class for OpenMS. What should I do?
 
-Follow the [OpenMS coding conventions]().
+Follow the [OpenMS coding conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
 
 Coding style (brackets, variable names, etc.) must conform to the conventions.
 
 * The class and all the members must be documented thoroughly.
 * Check your code with the tool  `tools/checker.php`. Call `php tools/checker.php` for detailed instructions.
 
-Please open a pull request and follow the [pull request guidelines](pull-request-checklist.md).
+Please open a pull request and follow the [pull request guidelines](../additional-resources/pull-request-checklist.md).
 
 ## Troubleshooting
 
@@ -197,4 +197,3 @@ To contribute to a bug fix:
 3. Fix the bug and add a test.
 4. Create a pull request for your branch.
 5. After approval and merge make sure the issue is closed.
-
diff --git a/docs/faqs/developer-faq.md b/docs/faqs/developer-faq.md
index 81b46548..af8b24fb 100644
--- a/docs/faqs/developer-faq.md
+++ b/docs/faqs/developer-faq.md
@@ -11,7 +11,7 @@ The following section provides general information to new contributors.
 
 * Check out the development version of OpenMS (see website).
 * Build OpenMS by following the [installation instructions]() or [from source](../installations/build-openms-from-source.md).
-* Read the [OpenMS Coding Conventions]()
+* Read the [OpenMS Coding Conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html)
 * Read the [OpenMS Tutorial](../tutorials/user-tutorial.md).
 * Create a GitHub account.
 * Subscribe to the [open-ms-general](https://sourceforge.net/projects/open-ms/lists/open-ms-general) or [contact-us](../contact-us.md).
@@ -23,14 +23,14 @@ to `TOOLS` if they are stable enough, are fully tested, fully documented, and a
 
 ### I have written a class for OpenMS. What should I do?
 
-Follow the [OpenMS coding conventions]().
+Follow the [OpenMS coding conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
 
 Coding style (brackets, variable names, etc.) must conform to the conventions.
 
 * The class and all the members should be properly documented.
 * Check your code with the tool  `tools/checker.php`. Call `php tools/checker.php` for detailed instructions.
 
-Please open a pull request and follow the [pull request guidelines](pull-request-checklist.md).
+Please open a pull request and follow the [pull request guidelines](../additional-resources/pull-request-checklist.md).
 
 ### Can I use QT designer to create GUI widgets?
 
diff --git a/docs/guides/contributors-quickstart-guide.md b/docs/guides/contributors-quickstart-guide.md
index dbfb0e12..f89bbd15 100644
--- a/docs/guides/contributors-quickstart-guide.md
+++ b/docs/guides/contributors-quickstart-guide.md
@@ -40,10 +40,10 @@ To create a fork:
 
 ### Coding conventions
 
-See the manual for coding style recommended by OpenMS: [Coding conventions](https://github.com/OpenMS/OpenMS/wiki/Coding-conventions).
+See the manual for coding style recommended by OpenMS: [Coding conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
 
 ```{seealso}
-[C++ Guide](https://github.com/OpenMS/OpenMS/wiki/Cpp-Guide).
+[C++ Guide](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/developer_faq.html).
 ```
 
 OpenMS automatically tests for common coding convention violations using a modified version of `cpplint`.
diff --git a/docs/topp-and-utils/toppas.md b/docs/topp-and-utils/toppas.md
index cd496144..1ff58c05 100644
--- a/docs/topp-and-utils/toppas.md
+++ b/docs/topp-and-utils/toppas.md
@@ -13,7 +13,7 @@ The following figure shows a simple example pipeline that has just been created
 
 ![TOPPAS simple example](../images/topp/TOPPAS_simple_example.png)
 
-More information about TOPPAS can be found in the [TOPPAS tutorial](../tutorials/TOPP/TOPPAS-tutorial.md).
+More information about TOPPAS can be found in the [TOPPAS tutorial](../tutorials/TOPPAS/TOPPAS-tutorial.md).
 
 **The command line parameters of this tool are**:
 

From eda27919bed0c0a63723b532dccdde2d918f774f Mon Sep 17 00:00:00 2001
From: greengypsy <31978630+greengypsy@users.noreply.github.com>
Date: Thu, 30 Jun 2022 18:29:23 +0930
Subject: [PATCH 024/183] Restructure and Rearrange OpenMS RTD Documentation
 (#112)

---
 conf.py                                       |   3 +-
 .../adding-new-tool-to-topp.md                | 100 +++++++++++
 docs/contribute-to-openms/advanced.md         |  10 ++
 .../advanced/build-custom-knime-plugin.md     |   0
 .../advanced}/custom-compilation.md           |   0
 ...nes-for-adding-new-dependent-libraries.md} |   0
 .../openms-git-workflow.md                    |   0
 .../pull-request-checklist.md                 |   0
 .../reporting-bugs-and-issues.md              |   0
 .../write-and-label-github-issues.md          |   0
 docs/develop-with-openms/api-reference.md     |   2 +
 .../build-openms-from-source.md               |   2 +
 .../develop-with-openms/developer-tutorial.md |   2 +
 .../link-external-code-to-openms.md}          |   0
 .../openms-core-library.md                    |   2 +
 docs/develop-with-openms/pyopenms.md          |   2 +
 docs/graphical-topp-tools/ini-file-editor.md  |  10 ++
 docs/graphical-topp-tools/swathwizard.md      |  24 +++
 docs/graphical-topp-tools/topp.md             |  22 +++
 docs/graphical-topp-tools/toppas.md           |  30 ++++
 docs/graphical-topp-tools/toppview.md         |  34 ++++
 .../hplc-mass-spectrometry-setup.png          | Bin 0 -> 63628 bytes
 .../introduction/openms-architecture.png      | Bin 0 -> 107781 bytes
 docs/images/topp/command-line-call.png        | Bin 0 -> 51840 bytes
 .../tutorials/knime/add-node-to-workspace.gif | Bin 0 -> 316162 bytes
 .../knime/connected-nodes-configured.png      | Bin 0 -> 21346 bytes
 .../knime/connected-nodes-not-configured.png  | Bin 0 -> 22827 bytes
 docs/images/tutorials/knime/output-file.png   | Bin 0 -> 142314 bytes
 docs/images/tutorials/knime/play-button.png   | Bin 0 -> 2105 bytes
 .../toppview/apply-topp-tool-to-layer.png     | Bin 0 -> 161276 bytes
 docs/index.rst                                |  89 ++++------
 .../installation-on-gnu-linux.md              |   2 +-
 docs/installations/installation-on-macos.md   |   4 +-
 docs/installations/installation-on-windows.md |   2 +-
 docs/introduction.md                          | 119 -------------
 docs/introduction/about-open-ms.md            |   9 +
 docs/introduction/background.md               |  31 ++++
 docs/introduction/how-openms-works.md         |  24 +++
 .../command-line-interface.md                 |  38 ++++
 .../openms-applications.md                    |  21 +++
 .../topp-tools.md                             |  13 ++
 .../topp-tools/introduction-to-topp.md        |   6 +
 .../topp-tools/key-concepts.md                |  46 +++++
 .../topp-tools/types-of-topp-tools.md         |  16 ++
 .../types-of-topp-tools/file-handling.md      |  61 +++++++
 .../types-of-topp-tools/graphical-tools.md    |  19 ++
 .../types-of-topp-tools/map-alignment.md      |  21 +++
 .../protein-and-peptide-identification.md     |   2 +
 .../types-of-topp-tools/quantitation.md       |   2 +
 .../signal-processing-and-preprocessing.md    |   2 +
 .../utils-tools.md                            |  10 ++
 .../utils-tools/introduction-to-utils.md      |   2 +
 .../utils-tools/key-concepts-utils.md         |   2 +
 .../utils-tools/types-of-utils-tools.md       |  17 ++
 .../visualize-with-openms.md                  |   2 +
 docs/{ => quick-reference}/contact-us.md      |   0
 .../contributor-faq.md                        |   0
 .../developer-faq.md                          |   0
 docs/{ => quick-reference}/glossary.md        |  83 +++------
 .../openms-in-knime.md                        |  10 ++
 .../openms-in-knime/getting-started.md        |   2 +
 .../openms-in-knime/installation.md           |   2 +
 .../openms-in-knime/workflows.md              |   2 +
 .../openms-in-nextflow.md                     |  10 ++
 .../openms-in-nextflow/getting-started.md     |   2 +
 .../openms-in-nextflow/installation.md        |   2 +
 .../openms-in-nextflow/workflows.md           |   2 +
 .../openms-on-galaxy.md                       |  10 ++
 .../openms-on-galaxy/getting-started.md       |   2 +
 .../openms-on-galaxy/installation.md          |   2 +
 .../openms-on-galaxy/workflows.md             |   2 +
 .../calibration.md                            |   0
 .../consensus-peptide-identification.md       |   0
 ...een-openms-xml-formats-and-text-formats.md |   0
 .../data-analysis-in-toppview.md              |   0
 .../data-editing-in-toppview.md               |   0
 .../display-modes-and-view-options.md         |   0
 .../feature-detection-on-centroided-data.md   |   0
 .../feature-detection.md                      |   0
 .../feature-grouping.md                       |   0
 .../file-handling.md                          |   0
 .../map-alignment.md                          |   0
 .../peptide-property-prediction.md            |   0
 .../picking-peaks.md                          |   0
 .../profile-data-processing.md                |   0
 .../quality-control.md                        |   0
 .../smoothing-raw-data.md                     |   0
 .../subtracting-a-baseline-from-a-spectrum.md |   0
 .../guides/contributors-quickstart-guide.md   |   4 +-
 .../guides}/user-quickstart-guide.md          |   0
 .../quickstart-guides.md                      |   9 +
 .../tutorials.md                              | 164 ++++++++++++++++++
 92 files changed, 876 insertions(+), 235 deletions(-)
 create mode 100644 docs/contribute-to-openms/adding-new-tool-to-topp.md
 create mode 100644 docs/contribute-to-openms/advanced.md
 create mode 100644 docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
 rename docs/{advanced-resources => contribute-to-openms/advanced}/custom-compilation.md (100%)
 rename docs/{additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md => contribute-to-openms/advanced/developer-guidelines-for-adding-new-dependent-libraries.md} (100%)
 rename docs/{additional-resources => contribute-to-openms}/openms-git-workflow.md (100%)
 rename docs/{additional-resources => contribute-to-openms}/pull-request-checklist.md (100%)
 rename docs/{additional-resources => contribute-to-openms}/reporting-bugs-and-issues.md (100%)
 rename docs/{additional-resources => contribute-to-openms}/write-and-label-github-issues.md (100%)
 create mode 100644 docs/develop-with-openms/api-reference.md
 create mode 100644 docs/develop-with-openms/build-openms-from-source.md
 create mode 100644 docs/develop-with-openms/developer-tutorial.md
 rename docs/{additional-resources/external-code-using-openms.md => develop-with-openms/link-external-code-to-openms.md} (100%)
 create mode 100644 docs/develop-with-openms/openms-core-library.md
 create mode 100644 docs/develop-with-openms/pyopenms.md
 create mode 100644 docs/graphical-topp-tools/ini-file-editor.md
 create mode 100644 docs/graphical-topp-tools/swathwizard.md
 create mode 100644 docs/graphical-topp-tools/topp.md
 create mode 100644 docs/graphical-topp-tools/toppas.md
 create mode 100644 docs/graphical-topp-tools/toppview.md
 create mode 100644 docs/images/introduction/hplc-mass-spectrometry-setup.png
 create mode 100644 docs/images/introduction/openms-architecture.png
 create mode 100644 docs/images/topp/command-line-call.png
 create mode 100644 docs/images/tutorials/knime/add-node-to-workspace.gif
 create mode 100644 docs/images/tutorials/knime/connected-nodes-configured.png
 create mode 100644 docs/images/tutorials/knime/connected-nodes-not-configured.png
 create mode 100644 docs/images/tutorials/knime/output-file.png
 create mode 100644 docs/images/tutorials/knime/play-button.png
 create mode 100644 docs/images/tutorials/toppview/apply-topp-tool-to-layer.png
 delete mode 100644 docs/introduction.md
 create mode 100644 docs/introduction/about-open-ms.md
 create mode 100644 docs/introduction/background.md
 create mode 100644 docs/introduction/how-openms-works.md
 create mode 100644 docs/openms-applications-and-tools/command-line-interface.md
 create mode 100644 docs/openms-applications-and-tools/openms-applications.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/key-concepts.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
 create mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
 create mode 100644 docs/openms-applications-and-tools/utils-tools.md
 create mode 100644 docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
 create mode 100644 docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
 create mode 100644 docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
 create mode 100644 docs/openms-applications-and-tools/visualize-with-openms.md
 rename docs/{ => quick-reference}/contact-us.md (100%)
 rename docs/{faqs => quick-reference}/contributor-faq.md (100%)
 rename docs/{faqs => quick-reference}/developer-faq.md (100%)
 rename docs/{ => quick-reference}/glossary.md (71%)
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
 create mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md
 rename docs/{tutorials/TOPP => topp-command-line-tools}/calibration.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/consensus-peptide-identification.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/conversion-between-openms-xml-formats-and-text-formats.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/data-analysis-in-toppview.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/data-editing-in-toppview.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/display-modes-and-view-options.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/feature-detection-on-centroided-data.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/feature-detection.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/feature-grouping.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/file-handling.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/map-alignment.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/peptide-property-prediction.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/picking-peaks.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/profile-data-processing.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/quality-control.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/smoothing-raw-data.md (100%)
 rename docs/{tutorials/TOPP => topp-command-line-tools}/subtracting-a-baseline-from-a-spectrum.md (100%)
 rename docs/{ => tutorials-and-quickstart-guides}/guides/contributors-quickstart-guide.md (98%)
 rename docs/{guides/user-guides => tutorials-and-quickstart-guides/guides}/user-quickstart-guide.md (100%)
 create mode 100644 docs/tutorials-and-quickstart-guides/quickstart-guides.md
 create mode 100644 docs/tutorials-and-quickstart-guides/tutorials.md

diff --git a/conf.py b/conf.py
index 1fd961a6..8554f1d9 100644
--- a/conf.py
+++ b/conf.py
@@ -78,6 +78,8 @@
 #
 html_theme = 'furo'
 html_logo = 'assets/logo/OpenMS_transparent_background.png'
+html_favicon = 'assets/logo/OpenMS_transparent_background.png'
+
 html_theme_options = {
     "navigation_with_keys": True,
     "light_css_variables": {
@@ -90,7 +92,6 @@
 
 pygments_dark_style = 'rrt'
 
-
 # Add any paths that contain custom static files (such as style sheets) here,
 # relative to this directory. They are copied after the builtin static files,
 # so a file named "default.css" will overwrite the builtin "default.css".
diff --git a/docs/contribute-to-openms/adding-new-tool-to-topp.md b/docs/contribute-to-openms/adding-new-tool-to-topp.md
new file mode 100644
index 00000000..36b9082c
--- /dev/null
+++ b/docs/contribute-to-openms/adding-new-tool-to-topp.md
@@ -0,0 +1,100 @@
+Adding New Tool to The TOPP suite
+=====================================
+
+## The OpenMS pipeline (TOPP)
+
+Any tool that is written with the OpenMS library can easily be made into a TOPP tool by simply using the OpenMS command
+line parser which is able to parse ParamXML, a powerful XML based description of the tool. Hence most analysis algorithms
+in OpenMS are available as a stand-alone tool which can be called on the command line or integrated into workflow engines
+via the CTD mechanism. A current list of TOPP tools can be found in [the documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_documentation.html).
+
+## What do I have to do to add a new TOPP tool?
+
+The recommended way is to inherit from the class TOPPBase as in existing TOPP tools (sources available in /src/topp/). This will add command line parsing functionality to your tool as described in the TOPP section of this page.
+
+- Add the code to `src/topp/` and register it in `src/topp/executables.cmake`
+- Add your tool (with the correct category) to `getTOPPToolList()` in `src/openms/source/APPLICATIONS/ToolHandler.cpp`.
+  This creates a doxygen page with the `–help` output of the tool (using `TOPPDocumenter`). This page must be included
+  at the end of the doxygen documentation of your tool (see other tools for an example).
+- Add it to the TOPP docu page (in `doc/doxygen/public/TOPP.doxygen`)
+- Add the name to `src/topp/executables.cmake`
+- Write a TOPP test (add it to `src/tests/topp/CMakeLists.txt`)
+
+```{warning}
+Handle any kind of input files to your TOPP tool via command line flags and use the `${DATA_DIR_TOPP}` prefix. Use
+ini-files to specify output-files, but not input-files. Doing otherwise will break out-of-source builds.
+```
+
+```{hint}
+add `-test` to the call of your TOPP tool and also create the expected output that you put in `src/tests/topp` with that
+flag active. The flag ensures that UniqueId's,  dates etc are equal no matter where and when the tool is run.
+```
+
+## What do I have to do to add a new UTILS tool?
+
+- Add the code to `src/utils/` and register it in `src/utils/executables.cmake`.
+- Add your tool to `getUtilList()` in `src/openms/source/APPLICATIONS/ToolHandler.cpp`. This creates a doxygen page with
+  the `–help` output of the tool (using `TOPPDocumenter`). This page must be included at the end of the doxygen
+  documentation of your tool (see other tools for an example).
+- Add it to the UTILS docu page (in `doc/doxygen/public/UTILS.doxygen`)
+- Write a test (this is optional for UTILS). See TOPP tools above and add the test to the bottom of `src/tests/topp/CMakeLists.txt`.
+
+## I want to implement a new file adapter. What is to be done?
+
+First, add a file adapter class to the `include/OpenMS/FORMAT/` and `source/FORMAT/` folders. The file adapter should
+implement a default constructor, a load method and a store method. Make sure your code conforms to the OpenMS Coding
+conventions. For automatic file type recognition, you need to
+
+- register your new file type at the Type enum in `/include/OpenMS/FORMAT/FileTypes.h`,
+- flag the file type as supported in the isSupported method of `/source/FORMAT/FileHandler.C`
+- register the file extension in the getTypeByFileName method of `/source/FORMAT/FileHandler.C`
+
+If the new file is a peak or feature file format you should also add it to loadExperiment or loadFeatures, respectively,
+of the FileHandler class. To add the file format to the TOPPView open dialog, you have to modify the file
+`/source/APPLICATIONS/TOPPViewBase.C`.
+
+- Add the file extensions to the filter_all and filter_single variables of the getFileList_ method.
+
+To add your format to TOPP applications:
+
+- add the file extension to the extensions list of the respective parameter:
+  ```
+  e.g. setValidStrings_("in_type", StringList::create("mzData,mzXML,mzML")); in FileInfo
+  ```
+
+## How to create an icon file for a TOPP tool under Windows?
+
+- Create an .ico file: first, you need some graphics program (The GIMP is recommended) think of a motive and remind
+  yourself that you have limited space. Create at least a 16x16, 32x32, 48x48 and 64x64 pixel version and save each of
+  them in a separate layer of the respective size. Do not add any larger sized layers, since Win XP will not display any
+  icon then. When saving the image as type `.ico` the GIMP will ask you for the color depth of each layer. As it is
+  recommended to have multiple color depths of each icon-size, go back to the layers and duplicate each layer twice.
+  That should give you 12 layers. Now, save the image as `.ico` (e.g. TOPPView.ico) file, giving each group of equal
+  sized layers a 32 bit (8 bit transparency), 8 bit (1 bit transparency), 4 bit (1 bit transparency) color depth.
+
+```{attention}
+Make sure to assign the higher color depth to the upper layers as Windows will not pick the highest possible color
+otherwise.
+```
+
+- Create a resource file: Create a text file named `.rc` (e.g. TOPPView.rc) Insert the following line: 101 ICON
+  "TOPPView.ico" , replacing TOPPView with your binary name. Put both files in `OpenMS/source/APPLICATIONS/TOPP/`
+  (similar files for other TOPP tools already present). Re-run cmake and re-link your TOPP tool. 
+
+Voila. You should have an iconized TOPP tool.
+
+## Develop your Tool in an external project using OpenMS
+
+To include the OpenMS library in one of your projects, we recommend to have a look at a small emulated external project
+in our repository. We strongly suggest to use CMake for building your project together with OpenMS to  make use of the
+macros and environment information generated during the build of the OpenMS library.
+
+## The Common Tool Description (CTD)
+
+The CTD is a format developed from the OpenMS team to allow the user to use TOPP tools also in other workflow engines.
+Each tool can output a CTD description of itself (the XML scheme for the CTD can be found here), which can then be used
+by a node generator program to generate nodes for different workflow engines. The CTD mechanism is shared by OpenMS with
+other mature libraries like SeqAn and BALL. An example for a node generation program are the Generic KNIME Nodes. The
+most complete description on how to generate your own Generic KNIME Nodes based on a CTD (e.g. from your freshly
+developed command line tool), can be found on the SeqAn documentation. We are working on a tutorial specifically
+tailored to OpenMS.
diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md
new file mode 100644
index 00000000..58552ada
--- /dev/null
+++ b/docs/contribute-to-openms/advanced.md
@@ -0,0 +1,10 @@
+Advanced
+========
+```{toctree}
+:maxdepth: 1
+
+advanced/developer-guidelines-for-adding-new-dependent-libraries.md
+advanced/build-custom-knime-plugin.md
+advanced/custom-compilation.md
+
+```
diff --git a/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md b/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
new file mode 100644
index 00000000..e69de29b
diff --git a/docs/advanced-resources/custom-compilation.md b/docs/contribute-to-openms/advanced/custom-compilation.md
similarity index 100%
rename from docs/advanced-resources/custom-compilation.md
rename to docs/contribute-to-openms/advanced/custom-compilation.md
diff --git a/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md b/docs/contribute-to-openms/advanced/developer-guidelines-for-adding-new-dependent-libraries.md
similarity index 100%
rename from docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md
rename to docs/contribute-to-openms/advanced/developer-guidelines-for-adding-new-dependent-libraries.md
diff --git a/docs/additional-resources/openms-git-workflow.md b/docs/contribute-to-openms/openms-git-workflow.md
similarity index 100%
rename from docs/additional-resources/openms-git-workflow.md
rename to docs/contribute-to-openms/openms-git-workflow.md
diff --git a/docs/additional-resources/pull-request-checklist.md b/docs/contribute-to-openms/pull-request-checklist.md
similarity index 100%
rename from docs/additional-resources/pull-request-checklist.md
rename to docs/contribute-to-openms/pull-request-checklist.md
diff --git a/docs/additional-resources/reporting-bugs-and-issues.md b/docs/contribute-to-openms/reporting-bugs-and-issues.md
similarity index 100%
rename from docs/additional-resources/reporting-bugs-and-issues.md
rename to docs/contribute-to-openms/reporting-bugs-and-issues.md
diff --git a/docs/additional-resources/write-and-label-github-issues.md b/docs/contribute-to-openms/write-and-label-github-issues.md
similarity index 100%
rename from docs/additional-resources/write-and-label-github-issues.md
rename to docs/contribute-to-openms/write-and-label-github-issues.md
diff --git a/docs/develop-with-openms/api-reference.md b/docs/develop-with-openms/api-reference.md
new file mode 100644
index 00000000..bcb43b41
--- /dev/null
+++ b/docs/develop-with-openms/api-reference.md
@@ -0,0 +1,2 @@
+API Reference
+=============
diff --git a/docs/develop-with-openms/build-openms-from-source.md b/docs/develop-with-openms/build-openms-from-source.md
new file mode 100644
index 00000000..83b89946
--- /dev/null
+++ b/docs/develop-with-openms/build-openms-from-source.md
@@ -0,0 +1,2 @@
+Build OpenMS from Source
+========================
diff --git a/docs/develop-with-openms/developer-tutorial.md b/docs/develop-with-openms/developer-tutorial.md
new file mode 100644
index 00000000..df47ade2
--- /dev/null
+++ b/docs/develop-with-openms/developer-tutorial.md
@@ -0,0 +1,2 @@
+Developer Tutorial
+==================
diff --git a/docs/additional-resources/external-code-using-openms.md b/docs/develop-with-openms/link-external-code-to-openms.md
similarity index 100%
rename from docs/additional-resources/external-code-using-openms.md
rename to docs/develop-with-openms/link-external-code-to-openms.md
diff --git a/docs/develop-with-openms/openms-core-library.md b/docs/develop-with-openms/openms-core-library.md
new file mode 100644
index 00000000..6e732f88
--- /dev/null
+++ b/docs/develop-with-openms/openms-core-library.md
@@ -0,0 +1,2 @@
+OpenMS C++ Core Library
+=======================
diff --git a/docs/develop-with-openms/pyopenms.md b/docs/develop-with-openms/pyopenms.md
new file mode 100644
index 00000000..773d3774
--- /dev/null
+++ b/docs/develop-with-openms/pyopenms.md
@@ -0,0 +1,2 @@
+pyOpenMS
+========
diff --git a/docs/graphical-topp-tools/ini-file-editor.md b/docs/graphical-topp-tools/ini-file-editor.md
new file mode 100644
index 00000000..541316c1
--- /dev/null
+++ b/docs/graphical-topp-tools/ini-file-editor.md
@@ -0,0 +1,10 @@
+INIFileEditor
+============
+
+Can be used to visually edit INI files of TOPP tools.
+
+The values can be edited by double-clicking or pressing <kbd>F2</kbd>.
+
+The documentation of each value is shown in the text area on the bottom of the widget.
+
+![INIFileEditor](../images/topp/INIFileEditor.png)
diff --git a/docs/graphical-topp-tools/swathwizard.md b/docs/graphical-topp-tools/swathwizard.md
new file mode 100644
index 00000000..22412fdd
--- /dev/null
+++ b/docs/graphical-topp-tools/swathwizard.md
@@ -0,0 +1,24 @@
+SwathWizard
+==========
+
+An assistant for Swath analysis.
+
+The Wizard takes the user through the whole analysis pipeline for SWATH proteomics data analysis, i.e. the
+[TOPP Documentation: OpenSwathWorkflow](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_OpenSwathWorkflow.html) tool, including downstream tools such as [GitHub:PyProphet/pyProphet](https://github.com/PyProphet/pyprophet) and the [GitHub:msproteomicstools/TRIC alignment](https://github.com/msproteomicstools/msproteomicstools) tool.
+
+Since the downstream tools require Python and the respective modules, the Wizard will check their proper installation
+status and warn the user if a component is missing.
+
+Users can enter the required input data (mzML MS/MS data, configuration files) in dedicated fields, usually by drag and
+droping files from the operating systems' file explorer (Explorer, Nautilus, Finder...). The output of the Wizard is
+both the intermediate files from OpenSWATH (e.g. the XIC data in `.sqMass` format) and the tab-separated table format
+(`.tsv`) from pyProphet and TRIC.
+
+This is how the wizard looks like:
+
+![SwathWizard](../images/topp/SwathWizard.png)
+
+A schematic of the internal data flow (all tools are called by SwathWizard in the background) can be found in the
+[TOPP Documentation: SwathWizard](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_SwathWizard.html).
+
+A recommended test data for the Wizard is the [PASS00779](https://db.systemsbiology.net/sbeams/cgi/PeptideAtlas/PASS_View?identifier=PASS00779) dataset.
diff --git a/docs/graphical-topp-tools/topp.md b/docs/graphical-topp-tools/topp.md
new file mode 100644
index 00000000..7309d620
--- /dev/null
+++ b/docs/graphical-topp-tools/topp.md
@@ -0,0 +1,22 @@
+TOPP
+===
+
+**TOPP - The OpenMS Proteomics Pipeline** is a pipeline for the analysis of HPLC-MS data. It consists of several small
+applications that can be chained to create analysis pipelines tailored for a specific problem.
+
+The TOPP tools are divided into several subgroups, like graphical tools, file handling, signal processing and
+preprocessing, quantitation, map alignment, protein/peptide identification, protein/peptide processing, targeted
+experiments and OpenSWATH, peptide property prediction, cross-linking, quality-control, among a few.
+
+Few of the graphical tools are explained below:
+
+```{toctree}
+:maxdepth: 1
+
+toppview
+toppas
+ini-file-editor
+swathwizard
+```
+
+For advanced documentation on every TOPP tool, see the [OpenMS TOPP API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html).
diff --git a/docs/graphical-topp-tools/toppas.md b/docs/graphical-topp-tools/toppas.md
new file mode 100644
index 00000000..cd496144
--- /dev/null
+++ b/docs/graphical-topp-tools/toppas.md
@@ -0,0 +1,30 @@
+TOPPAS
+======
+
+An assistant for GUI-driven TOPP workflow design.
+
+**TOPPAS** allows to create, edit, open, save, and run TOPP workflows. Pipelines can be created conveniently in a GUI by
+means of mouse interactions. The parameters of all involved tools can be edited within the application and are also
+saved as part of the pipeline definition in the `.toppas` file. Furthermore, TOPPAS interactively performs validity
+checks during the pipeline editing process, in order to make it more difficult to create an invalid workflow. Once set
+up and saved, a workflow can also be run without the GUI using the `ExecutePipeline` TOPP tool.
+
+The following figure shows a simple example pipeline that has just been created and executed successfully:
+
+![TOPPAS simple example](../images/topp/TOPPAS_simple_example.png)
+
+More information about TOPPAS can be found in the [TOPPAS tutorial](../tutorials/TOPP/TOPPAS-tutorial.md).
+
+**The command line parameters of this tool are**:
+
+```bash
+TOPPAS -- An assistant for GUI-driven TOPP workflow design.
+
+Usage:
+ TOPPAS [options] [files]
+
+Options are:
+  --help           Shows this help
+  --debug          Enables debug messages
+  -ini <File>      Sets the INI file (default: ~/.TOPPAS.ini)
+```
diff --git a/docs/graphical-topp-tools/toppview.md b/docs/graphical-topp-tools/toppview.md
new file mode 100644
index 00000000..0b001e51
--- /dev/null
+++ b/docs/graphical-topp-tools/toppview.md
@@ -0,0 +1,34 @@
+TOPPView
+=======
+
+**TOPPView** is a viewer for MS and HPLC-MS data. It can be used to inspect files in mzML, mzData, mzXML and several other
+file formats. It also supports viewing data from an OpenMS database. The following figure shows two instances of TOPPView
+displaying a HPLC-MS map and a MS raw spectrum:
+
+![TOPPView](../images/topp/TOPPView.png)
+
+More information about TOPPView can be found in the [TOPP tutorial](../tutorials/TOPP/TOPP-tutorial.md).
+
+**The command line parameters of this tool are**:
+
+```bash
+TOPPView -- A viewer for mass spectrometry data.
+
+Usage:
+ TOPPView [options] [files]
+
+Options are:
+  --help           Shows this help
+  -ini <File>      Sets the INI file (default: ~/.TOPPView.ini)
+  --force          Forces scan for new tools/utils
+
+Hints:
+ - To open several files in one window put a '+' in between the files.
+ - '@bw' after a map file displays the dots in a white to black gradient.
+ - '@bg' after a map file displays the dots in a grey to black gradient.
+ - '@b'  after a map file displays the dots in black.
+ - '@r'  after a map file displays the dots in red.
+ - '@g'  after a map file displays the dots in green.
+ - '@m'  after a map file displays the dots in magenta.
+ - Example: 'TOPPView 1.mzML + 2.mzML @bw + 3.mzML @bg'
+```
diff --git a/docs/images/introduction/hplc-mass-spectrometry-setup.png b/docs/images/introduction/hplc-mass-spectrometry-setup.png
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diff --git a/docs/images/tutorials/toppview/apply-topp-tool-to-layer.png b/docs/images/tutorials/toppview/apply-topp-tool-to-layer.png
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z{M>W*(0>V{x*v%sD|nFDbG)w<it|Q^oRf2+hv)5*G&D_9FFNP2Lt$)aH)gGzSRRrw
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B=&1kz

literal 0
HcmV?d00001

diff --git a/docs/index.rst b/docs/index.rst
index 89f95730..ffca28fe 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -27,7 +27,6 @@ a unified parameter handling via a 'common tool description' (CTD) scheme.
   data analysis framework that supports the generation of workflows for data analysis. Using a Common Tool Description
   (CTD) file which is writeable by every TOPP tool and a node generator program (`Generic KNIME Nodes <https://github.com/genericworkflownodes/GenericKnimeNodes>`_), all   :term:`TOPP tools` can be made available to run in KNIME.
 
-
 With :term:`pyOpenMS`, OpenMS offers Python bindings to a large part of the :term:`OpenMS API`
 to enable rapid algorithm development. OpenMS supports the Proteomics Standard
 Initiative (PSI) formats for MS data. The main contributors of OpenMS are
@@ -42,71 +41,63 @@ Contents
    :caption: Introduction
    :titlesonly:
 
-   introduction
+   introduction/about-open-ms.md
+   introduction/background.md
+   introduction/how-openms-works.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: Getting Started
-   :titlesonly:
+   :caption: Installation Guides
 
-   installations/installation-on-gnu-linux
-   installations/installation-on-windows
-   installations/installation-on-macos
-   installations/build-openms-from-source
+   installations/installation-on-gnu-linux.md
+   installations/installation-on-macos.md
+   installations/installation-on-windows.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: Quick Start Guides
-   :titlesonly:
+   :caption: OpenMS Applications and Tools
 
-   guides/user-guides/user-quickstart-guide
-   guides/contributors-quickstart-guide.md
+   openms-applications-and-tools/openms-applications.md
+   openms-applications-and-tools/topp-tools.md
+   openms-applications-and-tools/utils-tools.md
+   openms-applications-and-tools/command-line-interface.md
+   openms-applications-and-tools/visualize-with-openms.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: Tutorials
-   :titlesonly:
-
-   tutorials/TOPP/TOPP-tutorial
-   tutorials/TOPPAS/TOPPAS-tutorial
-   tutorials/KNIME/KNIME-tutorial
-
-.. toctree::
-   :maxdepth: 2
-   :caption: OpenMS TOPP Tools
-   :titlesonly:
+   :caption: Run Workflows with OpenMS Tools
 
-   topp-and-utils/topp-and-utils.md
-   topp-and-utils/adding-new-tool-to-topp.md
+   run-workflows-with-openms-tools/openms-in-knime.md
+   run-workflows-with-openms-tools/openms-in-nextflow.md
+   run-workflows-with-openms-tools/openms-on-galaxy.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: Developer Resources
-   :titlesonly:
+   :caption: Tutorials and Quick Start Guides
 
-   additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md
-   additional-resources/external-code-using-openms.md
-   advanced-resources/custom-compilation.md
-   advanced-resources/build-custom-openms-knime-package.md
+   tutorials-and-quickstart-guides/tutorials.md
+   tutorials-and-quickstart-guides/quickstart-guides.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: OpenMS GitHub Workflow
-   :titlesonly:
+   :caption: Develop with OpenMS
 
-   additional-resources/openms-git-workflow.md
-   additional-resources/reporting-bugs-and-issues.md
-   additional-resources/write-and-label-github-issues.md
-   additional-resources/pull-request-checklist.md
+   develop-with-openms/openms-core-library.md
+   develop-with-openms/pyopenms.md   
+   develop-with-openms/build-openms-from-source.md
+   develop-with-openms/link-external-code-to-openms.md
+   develop-with-openms/developer-tutorial.md
+   develop-with-openms/api-reference.md
 
 .. toctree::
    :maxdepth: 2
-   :caption: Frequently Asked Questions
-   :titlesonly:
-
-   faqs/developer-faq.md
-   faqs/contributor-faq.md
+   :caption: Contribute to OpenMS
 
+   contribute-to-openms/openms-git-workflow.md
+   contribute-to-openms/write-and-label-github-issues.md
+   contribute-to-openms/adding-new-tool-to-topp.md
+   contribute-to-openms/pull-request-checklist.md
+   contribute-to-openms/advanced.md
 
 .. toctree::
    :maxdepth: 2
@@ -116,16 +107,12 @@ Contents
 
 .. toctree::
    :maxdepth: 2
-   :caption: Glossary
-
-   glossary.md
-
-.. toctree::
-   :maxdepth: 2
-   :caption: Contact Us
-
-   contact-us
+   :caption: Quick Reference
 
+   quick-reference/contributor-faq.md
+   quick-reference/developer-faq.md
+   quick-reference/contact-us.md
+   quick-reference/glossary.md
 
 Indices and tables
 ==================
diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index a8d7c3ed..cc76cabe 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -1,4 +1,4 @@
-Installation on GNU/Linux
+GNU/Linux
 =========================
 
 ## Install via Conda
diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 4e1769c3..8abfd65e 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -1,4 +1,4 @@
-Installation on macOS
+macOS
 ====================
 
 ## Install via macOS installer
@@ -39,7 +39,7 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 ## Install via Conda or Bioconda
 
-Follow [these](installation-on-gnu-linux.md#install-via-conda) instructions.
+Follow the [instructions](installation-on-gnu-linux.md#install-via-conda) .
 
 
 ## Build OpenMS from source
diff --git a/docs/installations/installation-on-windows.md b/docs/installations/installation-on-windows.md
index 9ba0b18a..5a5b41d5 100644
--- a/docs/installations/installation-on-windows.md
+++ b/docs/installations/installation-on-windows.md
@@ -1,4 +1,4 @@
-Installation on Windows
+Windows
 =======================
 
 ## Install via Windows installer
diff --git a/docs/introduction.md b/docs/introduction.md
deleted file mode 100644
index c8d6ef45..00000000
--- a/docs/introduction.md
+++ /dev/null
@@ -1,119 +0,0 @@
-Introduction
-============
-
-[OpenMS](http://www.openms.org/)
-is an open-source software C++ library for {term}`LC-MS` data management and
-analyses. It offers an infrastructure for rapid development of mass
-spectrometry related software. OpenMS is free software available under the
-three clause BSD license and runs under Windows, macOS, and Linux.
-
-```{note}
-This introduction is aimed at users new to the field of LC-MS data analysis and will introduce some basics terms
-and concepts. How to handle the data analysis, available data structures, algorithms and more are covered in the various
-subsections of this documentation.
-```
-
-# Background
-
-Proteomics and metabolomics are interdisciplinary research fields that study structure, function, and interaction of
-proteins and metabolites. They employ large-scale experimental techniques that allow acquiring data at the level of
-cellular systems to whole organisms. Mass spectrometry combined with chromatographic separation is commonly used to
-identify, characterize or quantify the amount of proteins and metabolites.
-
-In mass spectrometry-based proteomics and metabolomics, biological samples are extracted, prepared, and separated to
-reduce sample complexity. The separated analytes are ionized and measured in the mass spectrometer. Mass and abundance
-of ions are stored in mass spectra and used to identify and quantify the analytes in the sample using computational
-methods. The quantity and identity of analytes can then be used, for instance, in biomarker discovery, medical diagnostics,
-or basic research.
-
-## Liquid Chromatography(LC)
-
-LC aims to reduce the complexity of the measured sample by separating analytes based on their physicochemical properties.
-Separating analytes in time ensures that a manageable amount of analytes elute at the same time. In mass
-spectrometry-based proteomics, (high-pressure) liquid chromatographic separation techniques (HPLC) are methods of choice
-to achieve a high degree of separation. In HPLC, {term}`peptides` are separated on a column. Solved in a pressurized liquid
-(mobile phase) they are pumped through a solid adsorbent material (stationary phase) packet into a capillary column.
-Physicochemical properties of each peptide determine how strongly it interacts with the stationary phase. The most
-common HPLC technique in proteomics and metabolomics uses reversed-phase chromatography (RPC) columns. RPC employs a
-hydrophobic stationary phase like {term}`octadecyl (C18)`, a nonpolar carbon chain bonded to a silica base, and a polar mobile
-phase. Polar molecules interact weakly with the stationary phase and elute earlier, while non-polar molecules are retained.
-Interaction can be further modulated by changing the gradient of solvent concentration in the mobile phase over time.
-Elution times in LC are inherently prone to variation, for example, due to fluctuations in the flow rate of the mobile
-phase or change of column. Retention time shifts between runs may be compensated using computational chromatographic
-retention time alignment methods. In the {term}`LC-MS` setup, the column is directly coupled to the ion source of the mass
-spectrometer.
-
-![](images/introduction/introduction_LC.png)
-
-## Mass Spectrometry
-
-MS is an analytical technique used to determine the {term}`mass` of molecules. In order to achieve highly accurate and sensitive
-mass measurements at the atomic scale, mass spectrometers manipulate charged particles using magnetic and electrostatic
-fields.
-
-![](images/introduction/introduction_MS.png)
-
-In a typical mass spectrometer, three principal components can be identified:
-
-- **Ion Source**: A mass spectrometer only handles {term}`ions`. Thus, charge needs first be transferred to uncharged
-  particles. The component responsible for the ionization is the ion source. Different types of ion sources and ionization
-  techniques exist with {term}`electrospray ionization (ESI)` being currently the most widely used ionization technique
-  for mass spectrometry-based proteomics.
-
-- **Mass Analyzer**: Most commonly used mass analyzer in proteomics are {term}`time-of-flight (TOF)` mass analyzers,
-  {term}`quadrupole mass filters`, and {term}`orbitrap analyzers`. In TOF mass analyzers, the ions are accelerated in an electric field.
-  The flight time of an ion allows calculating the velocity which in turn is used to calculate the mass-to-charge ratio
-  (m/z). Varying the electric field allows filtering certain mass-to-charge ratios before they enter the detector. In
-  quadrupole mass filters, ions pass through an oscillating electric field created by four parallel rods. For a
-  particular voltage, only ions in a certain mass-to-charge range will reach the detector. The orbitrap is an ion trap
-  mass analyzer (and detector) that traps ions in orbital motion between a barrel-like outer electrode and a spindle-like
-  central electrode allowing for prolonged mass measurement. As a result of the prolonged mass measurements, a high mass
-  resolution can be achieved.
-
-- **Detector**: The last component of the mass spectrometer is the detector. It determines the abundance of ions that
-  passed through the mass analyzer. Ion intensities (a value that relates to its abundance) and the mass-to-charge ratio
-  are recorded in a mass spectrum.
-
-A sample is measured over the retention time of the chromatography typically resulting in tens of thousands of spectra.
-The measurement of one sample is called an MS run and the set of spectra called an {term}`MS(1)` map or peak map.
-
-![](images/introduction/spectrum_peakmap.png)
-
-The left image displays spectrum with peaks (m/z and intensity values) and the right image shows spectra stacked in
-retention time yielding a peak map.
-
-In proteomics and metabolomics, the {term}`MS(1)` intensity is often used for the quantification of an analyte. Identification
-based on the {term}`MS(1)` mass-to-charge and the isotope pattern is highly ambiguous. To improve identification, tandem mass
-spectrometry {term}`(MS/MS)` can be applied to assess the analyte substructure. To this end, the precursor ion is isolated and
-kinetically fragmented using an inert gas (e.g., Argon). Fragments produced by {term}`collision-induced dissociation (CID)`
-are stored in an {term}`MS^2` (or {term}`MS/MS`) spectrum and provide information that helps to resolve the ambiguities in identification.
-Alternatively, {term}`MS/MS` spectra can be used for quantification.
-
-Get started with installing OpenMS using the installers available for different operating systems!
-
-## Installation on different platforms
-
-```{tab} GNU/Linux
-
-```bash
-wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb
-
-```
-
-```
-
-```{tab} Windows
-
-```bash
-wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe
-```
-
-```
-
-```{tab} macOS
-
-```bash
-wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg
-```
-
-```
diff --git a/docs/introduction/about-open-ms.md b/docs/introduction/about-open-ms.md
new file mode 100644
index 00000000..abbff286
--- /dev/null
+++ b/docs/introduction/about-open-ms.md
@@ -0,0 +1,9 @@
+What is OpenMS?
+===============
+
+OpenMS is an open-source software platform designed for the analysis and visualization of high-throughput mass spectrometry data. OpenMS has been designed to operate on all platforms, and provides a flexible framework for users to access a wide range of built-in tools or build their own tools using the existing functionality. These tools can be applied separately to data or be applied in sequence (as a workflow or pipeline) to mass spectrometry data. OpenMS is well established and has been used widely in [literature](https://openms.github.io/publications/), particularly in the life sciences.
+
+Fields such as proteomics and metabolomics require the rapid, large-scale identification, quantification and characterization of biomolecules which traditional analytical techniques struggle to offer. OpenMS has been created by a team of biologists and computer scientists to create a completely open-source solution that offers customisable tools for high-throughput processing of mass spectrometry data.
+
+OpenMS provides a number of tools built from a C++ core library. These tools are collectively referred to as “The OpenMS PiPeline (TOPP) (formerly known as The OpenMS Proteomic Pipeline) tools. TOPP tools can be chained in a sequence to form workflows and can be applied to mass spectrometry data.
+Note: TOPP’s capabilities have been expanded to apply to a wide range of areas in the life sciences.
diff --git a/docs/introduction/background.md b/docs/introduction/background.md
new file mode 100644
index 00000000..bfd913f7
--- /dev/null
+++ b/docs/introduction/background.md
@@ -0,0 +1,31 @@
+Background
+==========
+
+OpenMS was primarily designed to process, analyze and visualize liquid chromatography - mass spectrometry (LC-MS) data.
+
+```{note}
+OpenMS in recent times has been expanded to include other mass spectrometry methods. To design your experimental analysis solution, [contact the OpenMS team](../quick-reference/contact-us.md) today.
+```
+
+To understand how to use OpenMS, one must have a basic understanding of an LC-MS setup.
+
+
+## Liquid Chromatography (LC)
+
+Liquid chromatography is an analytical technique used to separate analytes according to their physicochemical properties. A sample is transported via a liquid (known as the mobile phase) through a stationary phase which is packed into a capillary column. The time it takes for a separated analyte to move through the stationary phase (or how long it takes to elute) is known as its {term}`retention time`. Each analyte will have a different retention time, depending on how strongly the analyte interacts with the stationary phase.  The total amount of analyte eluting from the column at every (retention) time point can be plotted as a {term}`chromatogram`. In LC-MS, the measured ion intensities are used as a proxy for the total amount.
+
+![liquid chromatography setup](../images/introduction/introduction_LC.png)
+
+## Mass Spectrometry
+
+Mass spectrometry is an analytical technique used to determine the abundance of molecules in a sample. There are three major components in a mass spectrometer:
+- An **ion source**, which generates ions from the incoming sample.
+- A **mass analyzer**, which separates the ions according to their mass-to-charge ratio. There are several types of mass analyzers. Depending on the mass analyzer used in the experiment, OpenMS offers calibration tools, so that highly accurate results can be achieved.
+- A **detector**, which records the mass-to-charge ratio of each ion against their relative abundance in a plot known as a {term}`mass spectrum`.
+
+![mass spectrometry](../images/introduction/introduction_MS.png)
+
+## Liquid Chromatography - Mass Spectrometry
+Liquid chromatography is often coupled with mass spectrometry in order to reduce complexity in the mass spectra. The separated analytes from the liquid chromatography setup are directly injected into the ion source from the mass spectrometry setup. Multiple analytes that elute at the same time are separated by mass using the mass spectrometer.
+
+![lc-ms setup](../images/introduction/hplc-mass-spectrometry-setup.png)
diff --git a/docs/introduction/how-openms-works.md b/docs/introduction/how-openms-works.md
new file mode 100644
index 00000000..0fc18ea2
--- /dev/null
+++ b/docs/introduction/how-openms-works.md
@@ -0,0 +1,24 @@
+How OpenMS Works
+================
+
+OpenMS has been structured so that users from a wide range of fields can access what they need to solve their particular problem, depending on their skillset.
+
+The following entry points for OpenMS and its TOPP tools are available for users:
+- **Download the OpenMS C++ core library**
+
+  As shown in the image below, TOPP tools have been created using the OpenMS core library and some external libraries, which are written in C++. Using the OpenMS core library directly provides faster access to tools and shorter run-times. Additional TOPP tools can also be developed, customized or extended based on the user’s needs. View the instructions to download the OpenMS core library here.
+- **Install the pyOpenMs python library**
+
+  Classes and methods originally written in C++ have been exposed to a Python interface (pyOpenMS) using python bindings. pyOpenMS was created for users with Python knowledge who want to quickly prototype new methods. View the instructions to install pyOpenMS here.
+
+- **Use command-line tools**
+
+  All TOPP tools can be executed from a Command Line Interface (CLI) directly or using a shell script. By using a CLI, users can easily automate tasks and create workflows that can be saved, stored and used on multiple datasets. Command line interfaces include, but are not limited to PowerShell in Windows or Terminal in Linux or macOS. View the command-line usage quick start guide here.
+
+- **Use OpenMS graphical applications**
+
+  When OpenMS is installed, a number of graphical user interfaces are available. Life science experts that want to quickly process their mass spectrometry data with the TOPP tools available can use this option. View the instructions to install OpenMS here.
+
+- **Use a supported workflow editor**
+
+  Suppose you want to run the same sequence of TOPP tools on a number of data sets. You can use applications such as KNIME and Galaxy (where TOPP tools are available as a plugin), to apply predefined workflows or custom workflows you have designed on your data. KNIME and Galaxy are recommended over TOPPAS, which can also be used to create workflows however is no longer supported.
diff --git a/docs/openms-applications-and-tools/command-line-interface.md b/docs/openms-applications-and-tools/command-line-interface.md
new file mode 100644
index 00000000..2969b3f5
--- /dev/null
+++ b/docs/openms-applications-and-tools/command-line-interface.md
@@ -0,0 +1,38 @@
+Command Line Interface
+======================
+
+TOPP tools are designed to be called from the command line. OpenMS provides a Command Line Interface (CLI) called TOPP shell to easily execute TOPP tools on mass spectrometry data. However, you can configure the CLI of your choice to run TOPP tools.
+
+Command line calls will depend on the TOPP tools used, as each TOPP tool has its own set of parameters. However, the following arguments are typically used:
+
+- `-in`
+
+  Specify an input file in the command line using the `-in` argument. The input file should have an mzML format. If not, use the file converter to convert the file to one using an mzML format. For more information, view the file handling documentation.
+- `-out`
+
+  Specify an output file in the command line using the `-out` argument. The output file should have an mzML format, the same format as the input file.
+- `-ini`
+
+  Specify an INI file in the command line using the `-ini` argument. TOPP uses INI files to set parameters specific to the command line tool being called.
+- `-write_ini`
+
+  Create an INI file using the `-write_ini` file argument.
+  Create an INI file with this call:
+  `<insert TOPP tool> -write_ini <insert output INI File>`
+  If you want a visual tool to assist setting parameters, use [INIFileEditor](graphical-topp-tools/ini-file-editor.md), an application provided when you download OpenMS.  Otherwise, you can set the parameters from the command line.
+- `-help`
+
+  Get information about basic options related to the tool using the -help parameter. For more advanced options (algorithmic parameters), use `--help`.
+- `--help`
+
+  Get detailed information about algorithmic parameters using the `--help` parameter.
+
+Many (but not all) command line calls will have the following structure:
+
+```bash
+<insert TOPP tool> -in <insert input mzML file> -out <insert output mzML file> -ini <insert INI file>
+```
+
+The following command line call uses the FileFilter tool to extract data from an mzML file. Note, that this call directly specifies the tool-specific parameters and doesn’t rely on an INI file:
+
+![break down of example command line call](../images/topp/command-line-call.png)
diff --git a/docs/openms-applications-and-tools/openms-applications.md b/docs/openms-applications-and-tools/openms-applications.md
new file mode 100644
index 00000000..448a6733
--- /dev/null
+++ b/docs/openms-applications-and-tools/openms-applications.md
@@ -0,0 +1,21 @@
+OpenMS Applications
+===================
+
+OpenMS provides a suite of applications, designed for users who want easy access to TOPP tools. These applications include:
+- **INIFileEditor**
+
+  A GUI application used to edit INI files. INI files are files with the extension .ini and are common configuration files for all TOPP tools.
+  
+- **TOPP shell**
+
+  A Command Line Interface (CLI) that provides easy access to tools. Users don’t need to use TOPP shell; instead, they can configure their own CLI to directly use TOPP tools.
+- **TOPPView**
+
+  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView.
+
+- **TOPPAS (deprecated)**
+
+  A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
+
+- **SwathWizard**
+An application for SWATH analysis. SwathWizard is used to analyze DIA swath data.
diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md
new file mode 100644
index 00000000..49596b8d
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools.md
@@ -0,0 +1,13 @@
+TOPP Tools
+==========
+
+The following sections introduce TOPP, some general concepts and more specific information regarding each tool.
+
+```{toctree}
+:maxdepth: 1
+
+topp-tools/introduction-to-topp.md
+topp-tools/key-concepts.md
+topp-tools/types-of-topp-tools.md
+
+```
diff --git a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
new file mode 100644
index 00000000..c4217c7b
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
@@ -0,0 +1,6 @@
+Introduction to TOPP
+====================
+
+OpenMS provides a vast array of tools called TOPP tools that automate typical mass processing tasks. They can be either:
+- Executed from the command line or, 
+- Applied using graphical applications.
diff --git a/docs/openms-applications-and-tools/topp-tools/key-concepts.md b/docs/openms-applications-and-tools/topp-tools/key-concepts.md
new file mode 100644
index 00000000..24a7e0f4
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/key-concepts.md
@@ -0,0 +1,46 @@
+Key Concepts
+============
+
+Before using TOPP tools, there are a number of concepts to understand. These include:
+- **TOPP INI files**
+
+  TOPP INI files are XML-based files with an `.ini extension`. OpenMS uses TOPP INI files to set parameters for one or more TOPP tools. Alternatively, the command line can be used to set TOPP tool parameters.
+  Here is an example of a TOPP INI file:
+
+  ```xml
+  <PARAMETERS>
+
+  <NODE name="FileFilter">
+    <NODE name="1">
+      <ITEM name="rt" value="0:1200" type="string"/>
+    </NODE>
+    <NODE name="2">
+      <ITEM name="mz" value="700:1000" type="string"/>
+    </NODE>
+  </NODE>
+
+  <NODE name="common">
+    <NODE name="FileFilter">
+      <ITEM name="rt" value=":" type="string"/>
+      <ITEM name="mz" value=":" type="string"/>
+    </NODE>
+    <ITEM name="debug" value="2" type="int"/>
+  </NODE>
+
+  </PARAMETERS>
+```
+- **Features, feature maps and featureXML files**
+
+  An LC-MS feature is a construct in OpenMS that is used to describe a 2D peak caused by an analyte interacting with the stationary phase. Each feature contains the following metadata: an id, retention time, mass-to-charge ratio, intensity, overall quality and one or more convex hulls.   
+
+  A feature map is a container for features. One feature map can contain many features.
+
+  A featureXML file is an XML based file which contains one feature map.
+
+  FeatureXML files can be created from mzML files using OpenMS’s feature detection algorithms.
+
+- **Consensus feature, consensus maps, consensusXML files**
+
+  A consensus feature is a special type of LC-MS feature that is quantified across multiple experiments. A consensus feature is formed by linking or grouping features with similar mass-to-charge ratios and intensities from various experiment runs. Each consensus feature references the features used to form the consensus feature.
+
+  Similar to a feature map, a consensus map is a container for consensus features. One consensus map can contain many consensus features.
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
new file mode 100644
index 00000000..806172a9
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -0,0 +1,16 @@
+Types of TOPP Tools
+===================
+
+The following tools are offered:
+
+```{toctree}
+:maxdepth: 1
+
+types-of-topp-tools/graphical-tools.md
+types-of-topp-tools/file-handling.md
+types-of-topp-tools/signal-processing-and-preprocessing.md
+types-of-topp-tools/quantitation.md
+types-of-topp-tools/map-alignment.md
+types-of-topp-tools/protein-and-peptide-identification.md
+
+```
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
new file mode 100644
index 00000000..b19a115b
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
@@ -0,0 +1,61 @@
+File Handling
+=============
+
+File Handling
+============
+
+## General information about peak and feature maps
+
+For general information about a peak or feature map, use the **FileInfo** tool.
+
+- It can print RT, m/z and intensity ranges, the overall number of peaks, and the distribution of MS levels.
+- It can print a statistical summary of intensities.
+- It can print some meta information.
+- It can validate XML files against their schema.
+- It can check for corrupt data in peak files See the `FileInfo –help` for details.
+
+## Problems with input files
+
+If you are experiencing problems while processing an XML file, check if the file does validate against the XML schema:
+
+`FileInfo -v -in infile.mzML`
+
+Validation is available for several file formats including mzML, mzData, mzXML, featureXML and idXML.
+
+Another frequently-occurring problem is corrupt data. You can check for corrupt data in peak files with `FileInfo` as well:
+
+`FileInfo -c -in infile.mzML`
+
+## Converting your files to mzML
+
+The TOPP tools work only on the HUPO-PSI `mzML` format. If you need to convert *mzData*, *mzXML* or *ANDI/MS* data to
+*mzML*, use the FileConverter, e.g.
+
+`FileConverter -in infile.mzXML -out outfile.mzML`
+
+For format names as file extension, the tool derives the format from the extension. For other extensions, the file
+formats of the input and output file can be given explicitly.
+
+## Converting between DTA and mzML
+
+Sequest DTA files can be extracted from a mzML file using the `DTAExtractor`:
+
+`DTAExtractor -in infile.mzML -out outfile`
+
+The retention time of a scan, the precursor mass-to-charge ratio (for MS/MS scans) and the file extension are appended
+to the output file name.
+
+To combine several files (e.g. DTA files) to an `mzML` file use the `FileMerger`:
+
+`FileMerger -in infile_list.txt -out outfile.mzML`
+
+The retention times of the scans can be generated, taken from the `infile_list.txt` or can be extracted from the DTA
+file names. See the FileMerger documentation for details.
+
+## Extracting part of the data from a file
+
+To extract part of the data from an `mzML` file, use the `FileFilter` tool. It allows filtering for RT, `m/z` and
+intensity range or for MS level. To extract the MS/MS scans between retention time `100` and `1500`, use the following
+command:
+
+`FileFilter -in infile.mzML -levels 2 -rt 100:1500 -out outfile.mzML`
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md
new file mode 100644
index 00000000..eeb1dd78
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md
@@ -0,0 +1,19 @@
+Graphical Tools
+===============
+
+OpenMS provides a suite of graphical applications, designed for users who want easy access to TOPP tools. These applications include:
+- [INIFileEditor](graphical-topp-tools/ini-file-editor.md)
+
+  A GUI application used to edit INI files. INI files are files with the extension .ini and are a common input file for mass spectrometry data.
+- TOPP shell
+
+  A Command Line Interface (CLI) that provides easy access to tools. Users don’t need to use TOPP shell; instead, they can configure their own CLI to directly use TOPP tools.
+- [TOPPView](graphical-topp-tools/toppview.md)
+
+  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView.
+- [TOPPAS (deprecated)](graphical-topp-tools/toppas.md)
+
+  A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
+- [SwathWizard](graphical-topp-tools/swathwizard.md)
+
+  An application for SWATH analysis. SwathWizard is used to analyze DIA swath data.
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
new file mode 100644
index 00000000..1967bbac
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
@@ -0,0 +1,21 @@
+Map Alignment
+=============
+
+## Map alignment
+
+The goal of map alignment is to transform different HPLC-MS maps (or derived maps) to a common retention time axis. It
+corrects for shifted and scaled retention times, which may result from changes of the chromatography.
+
+The different **MapAligner** tools take `n` input maps, de-warp them and store the `n` de-warped maps. The following
+image shows the general procedure:
+
+![TOPP Alignment](../../images/tutorials/topp/TOPP_alignment.png)
+
+There are different map alignment tools available. The following table gives a rough overview of them:
+
+| Tool | Applicable To | Description |
+|-------------|---------------|-------------|
+| `MapAlignerPoseClustering` | feature maps, peak maps | This algorithm does a star-wise alignment of the input data. The center of the star is the map with most data points. All other maps are then aligned to the center map by estimating a linear transformation (shift and scaling) of retention times. The transformation is estimated using a pose clustering approach as described in doi:10.1093/bioinformatics/btm209 |
+| `MapAlignerIdentification` | feature maps, consensus maps, identifications | This algorithm utilizes peptide identifications, and is thus applicable to files containing peptide IDs (idXML, annotated featureXML/consensusXML). It finds peptide sequences that different input files have in common and uses them as points of correspondence. From the retention times of these peptides, transformations are computed that convert each file to a consensus time scale. |
+| `MapAlignerSpectrum` | peak maps | This *experimental* algorithm uses a dynamic-programming approach based on spectrum similarity for the alignment. The resulting retention time mapping of dynamic-programming is then smoothed by fitting a spline to the retention time pairs. |
+| `MapRTTransformer` | peak maps, feature maps, consensus maps, identifications | This algorithm merely *applies* a set of transformations that are read from files (in TransformationXML format). These transformations might have been generated by a previous invocation of a MapAligner tool. For example, compute a transformation based on identifications and then apply it to the features or raw data. The transformation file format is not very complicated, so it is relatively easy to write (or generate) the transformation files |
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
new file mode 100644
index 00000000..71d60818
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
@@ -0,0 +1,2 @@
+Protein and Peptide Identification
+==================================
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
new file mode 100644
index 00000000..aacd5212
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
@@ -0,0 +1,2 @@
+Quantitation
+============
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
new file mode 100644
index 00000000..bb58b12d
--- /dev/null
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
@@ -0,0 +1,2 @@
+Signal Processing and Preprocessing
+===================================
diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md
new file mode 100644
index 00000000..4bd48f03
--- /dev/null
+++ b/docs/openms-applications-and-tools/utils-tools.md
@@ -0,0 +1,10 @@
+Utils Tools
+===========
+
+```{toctree}
+:maxdepth: 1
+
+utils-tools/introduction-to-utils.md
+utils-tools/key-concepts-utils.md
+utils-tools/types-of-utils-tools.md
+```
diff --git a/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md b/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
new file mode 100644
index 00000000..c19205ac
--- /dev/null
+++ b/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
@@ -0,0 +1,2 @@
+Introduction to UTILS
+=====================
diff --git a/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md b/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
new file mode 100644
index 00000000..6126fa8b
--- /dev/null
+++ b/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
@@ -0,0 +1,2 @@
+Key Concepts (Utils)
+====================
diff --git a/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md b/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
new file mode 100644
index 00000000..1f2999f0
--- /dev/null
+++ b/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
@@ -0,0 +1,17 @@
+Types of UTILS Tools
+====================
+
+There are also a number of tools in the beta stage called UTILS. They include but are not limited to:
+
+- Signal processing and preprocessing
+- File handling
+- Algorithm evaluation
+- Protein/peptide identification
+- Cross-linking
+- Quantitation
+- Metabolite identification
+- Targeted experiments and OpenSWATH
+- RNA
+- Quality control
+
+For the full list of UTILS tools, visit the [API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html) website.
diff --git a/docs/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md
new file mode 100644
index 00000000..37b995ce
--- /dev/null
+++ b/docs/openms-applications-and-tools/visualize-with-openms.md
@@ -0,0 +1,2 @@
+Visualize with OpenMS
+=====================
diff --git a/docs/contact-us.md b/docs/quick-reference/contact-us.md
similarity index 100%
rename from docs/contact-us.md
rename to docs/quick-reference/contact-us.md
diff --git a/docs/faqs/contributor-faq.md b/docs/quick-reference/contributor-faq.md
similarity index 100%
rename from docs/faqs/contributor-faq.md
rename to docs/quick-reference/contributor-faq.md
diff --git a/docs/faqs/developer-faq.md b/docs/quick-reference/developer-faq.md
similarity index 100%
rename from docs/faqs/developer-faq.md
rename to docs/quick-reference/developer-faq.md
diff --git a/docs/glossary.md b/docs/quick-reference/glossary.md
similarity index 71%
rename from docs/glossary.md
rename to docs/quick-reference/glossary.md
index 764ae707..cabd225c 100644
--- a/docs/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -4,52 +4,17 @@ OpenMS Glossary
 A glossary of common terms used throughout OpenMS documentation.
 
 ```{glossary}
-
-OpenMS API
-  [OpenMS API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html).
-  The object-oriented OpenMS core library contains over 1,300 classes and is built on modern C++ infrastructure
-  with native compiler support on Windows, Linux and macOS. The classes are representing core concepts in mass
-  spectrometry as well as the corresponding ontologies defined by the Human Proteome Organization Proteomics
-  Standard Initiative (HUPO-PSI).
-
-Workflow
-  A set of over 185 different tools for common mass spectrometric tasks can be accessed by routine users through
-  the KNIME, and Galaxy workflow systems.
-
-SILAC
-  **S**table **I**sotope **L**abeling by/with **A**mino acids in **C**ell culture is a technique based on mass
-  spectrometry that detects differences in protein abundance among samples using non-radioactive isotopic labeling.
-
-iTRAQ
-  **I**sobaric **T**ags for **R**elative and **A**bsolute **A**uantitation (iTRAQ) is an isobaric labeling method
-  used in quantitative proteomics by tandem mass spectrometry to determine the amount of proteins from different
-  sources in a single experiment.
-
-TMT
-  A **T**andem **M**ass **T**ag (TMT) is a chemical label that facilitates sample multiplexing in mass spectrometry
-  ({term}`MS`)-based quantification and identification of biological macromolecules such as proteins, {term}`peptides`
-  and nucleic acids.
-
-SRM
-  **S**elected **R**eaction **M**onitoring (SRM), also called Multiple reaction monitoring, (MRM), is a method used
-  in tandem mass spectrometry in which an ion of a particular mass is selected in the first stage of a tandem mass
-  spectrometer and an ion product of a fragmentation reaction of the precursor ions is selected in the second mass
-  spectrometer stage for detection.
-
-SWATH
-  SWATH-mass spectrometry consists of data-independent acquisition and a targeted data analysis strategy that aims
-  to maintain the favorable quantitative characteristics (accuracy, sensitivity, and selectivity) of targeted
-  proteomics at large scale.
-
-KNIME
-  **K**onstanz **I**nformation **M**iner, is a free and open-source data analytics, reporting and integration platform.
+:sorted:
 
 LC-MS
   [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry).
 
-Peptides
+peptides
   A short chain of amino acids.
 
+FASTA format
+  A text-based format for representing nucleotide or amino acid sequences.
+
 Octadecyl(C18)
   An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom.
 
@@ -57,28 +22,28 @@ Mass
   Mass is a measure of the amount of matter that an object contains. In comparison to often used term weight, which is
   a measure of the force of gravity on that object.
 
-Ion
+ion
   Any {term}`atom` or group of atoms that bears one or more positive or negative electrical charges. Positively charged are
   cations, negavtively charged anions.
 
-Atom
+atom
   An atom is the smallest unit of ordinary matter that forms a chemical element.
 
-Electrospray ionization
+electrospray ionization
   A technique used in mass spectrometry to produce ions using an electrospray in which a high voltage is applied to a
   liquid to create an {term}`aerosol`.
 
-Aerosol
+aerosol
   An aerosol is a suspension of fine solid particles or liquid droplets in air or another gas.
 
-Time-of-flight (TOF)
+time-of-flight (TOF)
   A measurement of the time taken by an object, particle of wave (be it acoustic, electromagnetic, e.t.c) to travel a
   distance through a medium.
 
-Quadrupole mass filters
+quadrupole mass filters
   A mass filter allowing one mass channel at a time to reach the detector as the mass range is scanned.
 
-Orbitrap analyzers
+orbitrap analyzers
   In mass spectrometry, an ion trap mass analyzer consisting of an outer barrel-like electrode and a coaxial inner
   spindle-like electrode that traps ions in an orbital motion around the spindle.
   A high resoltion mass spectrometry analyzer.
@@ -95,12 +60,12 @@ MS/MS
   Tandem mass spectrometry, MS^2^, a technique where two or more mass analyzers are coupled together using an additional
   reaction step to increase their abilities to analyse chemical samples.
 
-Collision-induced dissociation (CID)
+collision-induced dissociation (CID)
   A mass spectrometry technique to induce fragmentation of selected ions in the gas phase. Also known as Collision
   induced dissociation.
 
 TOPP
-  The OpenMS Proteomics Pipeline.
+  The OpenMS Pipeline.
 
 MSGFPlusAdapter
   Adapter for the MS-GF+ protein identification (database search) engine. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MSGFPlusAdapter.html).
@@ -126,10 +91,10 @@ TOPPView
 [Nightly Snapshot](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html)
   Untested installers and containers are known as the nightly snapshot.
 
-Proteomics
+proteomics
   Proteomics is the large-scale study of proteins.
 
-Proteins
+proteins
   Proteins are vital parts of living organisms, with many functions, for example composing the structural fibers of
   muscle to the enzymes that catalyze the digestion of food to synthesizing and replicating DNA.
 
@@ -152,10 +117,10 @@ mzXML
   mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for
   Systems Biology.
 
-Spectra
-  Singluar of spectrum.
+spectra
+  Singular of spectrum.
 
-Spectrum
+mass spectrum
   A mass spectrum is a type of plot of the ion signal as a function of the mass-to-charge ratio. These spectra are used
   to determine the elemental or isotopic signature of a sample, the masses of particles and of molecules, and to
   elucidate the chemical identity or structure of molecules and other chemical compounds.
@@ -163,8 +128,8 @@ Spectrum
 m/z
   mass to charge ratio.
 
-RT
-  Retention time (RT).
+retention time
+  retention time (RT) in liquid chromatography, is the time it takes for a separated analyte to move through the stationary phase.
 
 ProteoWizard
   ProteoWizard is a set of open-source, cross-platform tools and libraries for proteomics data analyses. It provides a
@@ -177,11 +142,13 @@ OMSSA
 PepNovo
   PepNovo is a de novo sequencing algorithm for {term}`MS/MS` {term}`spectra`.
 
-De novo peptide sequencing
+de novo peptide sequencing
   A peptide’s amino acid sequence is inferred directly from the precursor peptide mass and tandem mass spectrum
   ({term}`MS/MS` or {term}`MS^3`) fragment ions, without comparison to a reference proteome.
 
 TOPPAS
   An assistant for GUI-driven TOPP workflow design. It is recommended to use OpenMS through the KNIME plugins.
-```
 
+chromatogram
+  A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time.
+```
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
new file mode 100644
index 00000000..b653f42c
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -0,0 +1,10 @@
+OpenMS in KNIME
+===============
+
+```{toctree}
+:maxdepth: 1
+
+openms-in-knime/getting-started.md
+openms-in-knime/installation.md
+openms-in-knime/workflows.md
+```
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md b/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
new file mode 100644
index 00000000..3ce1d78a
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
@@ -0,0 +1,2 @@
+Getting Started
+===============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md b/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
new file mode 100644
index 00000000..11e44375
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
@@ -0,0 +1,2 @@
+Installation
+============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md b/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
new file mode 100644
index 00000000..a3745af4
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
@@ -0,0 +1,2 @@
+Workflows
+=========
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md
new file mode 100644
index 00000000..960e423e
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md
@@ -0,0 +1,10 @@
+OpenMS in Nextflow
+==================
+
+```{toctree}
+:maxdepth: 1
+
+openms-in-nextflow/getting-started.md
+openms-in-nextflow/installation.md
+openms-in-nextflow/workflows.md
+```
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
new file mode 100644
index 00000000..3ce1d78a
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
@@ -0,0 +1,2 @@
+Getting Started
+===============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
new file mode 100644
index 00000000..11e44375
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
@@ -0,0 +1,2 @@
+Installation
+============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
new file mode 100644
index 00000000..a3745af4
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
@@ -0,0 +1,2 @@
+Workflows
+=========
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
new file mode 100644
index 00000000..1323acd3
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
@@ -0,0 +1,10 @@
+OpenMS on Galaxy
+================
+
+```{toctree}
+:maxdepth: 1
+
+openms-on-galaxy/getting-started.md
+openms-on-galaxy/installation.md
+openms-on-galaxy/workflows.md
+```
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
new file mode 100644
index 00000000..3ce1d78a
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
@@ -0,0 +1,2 @@
+Getting Started
+===============
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
new file mode 100644
index 00000000..11e44375
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
@@ -0,0 +1,2 @@
+Installation
+============
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md
new file mode 100644
index 00000000..a3745af4
--- /dev/null
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md
@@ -0,0 +1,2 @@
+Workflows
+=========
diff --git a/docs/tutorials/TOPP/calibration.md b/docs/topp-command-line-tools/calibration.md
similarity index 100%
rename from docs/tutorials/TOPP/calibration.md
rename to docs/topp-command-line-tools/calibration.md
diff --git a/docs/tutorials/TOPP/consensus-peptide-identification.md b/docs/topp-command-line-tools/consensus-peptide-identification.md
similarity index 100%
rename from docs/tutorials/TOPP/consensus-peptide-identification.md
rename to docs/topp-command-line-tools/consensus-peptide-identification.md
diff --git a/docs/tutorials/TOPP/conversion-between-openms-xml-formats-and-text-formats.md b/docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md
similarity index 100%
rename from docs/tutorials/TOPP/conversion-between-openms-xml-formats-and-text-formats.md
rename to docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md
diff --git a/docs/tutorials/TOPP/data-analysis-in-toppview.md b/docs/topp-command-line-tools/data-analysis-in-toppview.md
similarity index 100%
rename from docs/tutorials/TOPP/data-analysis-in-toppview.md
rename to docs/topp-command-line-tools/data-analysis-in-toppview.md
diff --git a/docs/tutorials/TOPP/data-editing-in-toppview.md b/docs/topp-command-line-tools/data-editing-in-toppview.md
similarity index 100%
rename from docs/tutorials/TOPP/data-editing-in-toppview.md
rename to docs/topp-command-line-tools/data-editing-in-toppview.md
diff --git a/docs/tutorials/TOPP/display-modes-and-view-options.md b/docs/topp-command-line-tools/display-modes-and-view-options.md
similarity index 100%
rename from docs/tutorials/TOPP/display-modes-and-view-options.md
rename to docs/topp-command-line-tools/display-modes-and-view-options.md
diff --git a/docs/tutorials/TOPP/feature-detection-on-centroided-data.md b/docs/topp-command-line-tools/feature-detection-on-centroided-data.md
similarity index 100%
rename from docs/tutorials/TOPP/feature-detection-on-centroided-data.md
rename to docs/topp-command-line-tools/feature-detection-on-centroided-data.md
diff --git a/docs/tutorials/TOPP/feature-detection.md b/docs/topp-command-line-tools/feature-detection.md
similarity index 100%
rename from docs/tutorials/TOPP/feature-detection.md
rename to docs/topp-command-line-tools/feature-detection.md
diff --git a/docs/tutorials/TOPP/feature-grouping.md b/docs/topp-command-line-tools/feature-grouping.md
similarity index 100%
rename from docs/tutorials/TOPP/feature-grouping.md
rename to docs/topp-command-line-tools/feature-grouping.md
diff --git a/docs/tutorials/TOPP/file-handling.md b/docs/topp-command-line-tools/file-handling.md
similarity index 100%
rename from docs/tutorials/TOPP/file-handling.md
rename to docs/topp-command-line-tools/file-handling.md
diff --git a/docs/tutorials/TOPP/map-alignment.md b/docs/topp-command-line-tools/map-alignment.md
similarity index 100%
rename from docs/tutorials/TOPP/map-alignment.md
rename to docs/topp-command-line-tools/map-alignment.md
diff --git a/docs/tutorials/TOPP/peptide-property-prediction.md b/docs/topp-command-line-tools/peptide-property-prediction.md
similarity index 100%
rename from docs/tutorials/TOPP/peptide-property-prediction.md
rename to docs/topp-command-line-tools/peptide-property-prediction.md
diff --git a/docs/tutorials/TOPP/picking-peaks.md b/docs/topp-command-line-tools/picking-peaks.md
similarity index 100%
rename from docs/tutorials/TOPP/picking-peaks.md
rename to docs/topp-command-line-tools/picking-peaks.md
diff --git a/docs/tutorials/TOPP/profile-data-processing.md b/docs/topp-command-line-tools/profile-data-processing.md
similarity index 100%
rename from docs/tutorials/TOPP/profile-data-processing.md
rename to docs/topp-command-line-tools/profile-data-processing.md
diff --git a/docs/tutorials/TOPP/quality-control.md b/docs/topp-command-line-tools/quality-control.md
similarity index 100%
rename from docs/tutorials/TOPP/quality-control.md
rename to docs/topp-command-line-tools/quality-control.md
diff --git a/docs/tutorials/TOPP/smoothing-raw-data.md b/docs/topp-command-line-tools/smoothing-raw-data.md
similarity index 100%
rename from docs/tutorials/TOPP/smoothing-raw-data.md
rename to docs/topp-command-line-tools/smoothing-raw-data.md
diff --git a/docs/tutorials/TOPP/subtracting-a-baseline-from-a-spectrum.md b/docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md
similarity index 100%
rename from docs/tutorials/TOPP/subtracting-a-baseline-from-a-spectrum.md
rename to docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md
diff --git a/docs/guides/contributors-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
similarity index 98%
rename from docs/guides/contributors-quickstart-guide.md
rename to docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
index f89bbd15..a3b72a60 100644
--- a/docs/guides/contributors-quickstart-guide.md
+++ b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
@@ -1,5 +1,5 @@
-Contribute to OpenMS
-====================
+Contributor's Quick Start Guide
+===============================
 
 To contribute to OpenMS:
 
diff --git a/docs/guides/user-guides/user-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md
similarity index 100%
rename from docs/guides/user-guides/user-quickstart-guide.md
rename to docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md
diff --git a/docs/tutorials-and-quickstart-guides/quickstart-guides.md b/docs/tutorials-and-quickstart-guides/quickstart-guides.md
new file mode 100644
index 00000000..c78f5c6b
--- /dev/null
+++ b/docs/tutorials-and-quickstart-guides/quickstart-guides.md
@@ -0,0 +1,9 @@
+Quick Start Guides
+==================
+
+```{toctree}
+:maxdepth: 1
+
+guides/contributors-quickstart-guide.md
+guides/user-quickstart-guide.md
+```
diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
new file mode 100644
index 00000000..5db0e369
--- /dev/null
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -0,0 +1,164 @@
+Tutorials
+=========
+
+The following tutorials provide the opportunity to complete a real-world example while also seeing the different methods OpenMS makes available to complete the same task.
+
+There are four ways to use OpenMS to complete a task. For example, say you want to read a file and store the information in an output file. You can do this by:
+
+- **Using TOPP shell** to run a shell script or execute a command directly.
+- **Using pyOpenMS** and creating and running a python script.
+- **Using TOPPView**, a graphical user interface provided by OpenMS.
+- **Constructing a workflow in KNIME**, which can be saved and executed on multiple input files
+
+The following sections explain how to read a file and store the information in an output file using these four different methods.
+
+## Using TOPP shell
+
+As explained in the command-line quick start guide, TOPP shell is available for those who are comfortable with executing command line tools and writing scripts.
+
+To read the information of a file, just type the following in the command line and press <kbd>Enter</kbd>.
+
+```bash
+FileInfo -in <insert input file> -out <insert output file>
+```
+
+You can also copy and paste this into a shell script (file with an .sh extension), and then type bash <insert file> in the command line to execute the script.
+
+## Using pyOpenMS
+
+You can replicate the functionality of the `FileInfo` TOPP tool in pyOpenMS, using one of the following examples, depending on the type of file you want to get information about.
+
+- Example for `mzML` file
+
+  ```python
+  from pyopenms import *
+
+  exp = MSExperiment()
+  MzMLFile().load("sample.mzML", exp)
+  exp.updateRanges()
+
+  ms_levels = exp.getMSLevels()
+  num_spectra = {level: 0 for level in ms_levels}
+
+  for spec in exp:
+     num_spectra[spec.getMSLevel()] += 1
+
+  print("Instrument:")
+  for analyzer in exp.getInstrument().getMassAnalyzers():
+     print(f"\tMass Analyzer: {analyzer.getType()} (resolution: {analyzer.getResolution()})")
+
+  print("\nMS levels: "+", ".join([str(level) for level in ms_levels]))
+  print(f"Total number of peaks: {sum([spec.size() for spec in exp])}")
+  print(f"Total number of spectra: {exp.size()}")
+
+  print("\nRanges:")
+  print(f"\tretention time: {exp.getMinRT()} .. {exp.getMaxRT()} ({round((exp.getMaxRT()-exp.getMinRT())/60, 2)} min)")
+  print(f"\tmass-to-charge: {exp.getMinMZ()} .. {exp.getMaxMZ()}")
+  print(f"\tintensity: {exp.getMinIntensity()} .. {exp.getMaxIntensity()}")
+
+  print("\nNumber of spectra per MS level:")
+  for level, number in num_spectra.items():
+     print(f"\tlevel {level}: {number}")
+  ```
+  - Example for `featureXML` file
+
+  ```python
+  feature_map = FeatureMap()
+  FeatureXMLFile().load("sample.featureXML", feature_map)
+
+  charges = {}
+  number_of_ids = {}
+  tic = 0
+
+  for feature in feature_map:
+     charge = feature.getCharge()
+     if charge in charges.keys():
+         charges[charge] += 1
+     else:
+         charges[charge] = 1
+     num_ids = len(feature.getPeptideIdentifications())
+     if num_ids in number_of_ids.keys():
+         number_of_ids[num_ids] += 1
+     else:
+         number_of_ids[num_ids] = 1
+     tic += feature.getIntensity()
+
+  print(f"Number of features: {feature_map.size()}")
+
+  print("\nRanges:")
+  print(f"\tretention time: {feature_map.getMinRT()} .. {feature_map.getMaxRT()} ({round((feature_map.getMaxRT()-feature_map.getMinRT())/60, 2)} min)")
+  print(f"\tmass-to-charge: {feature_map.getMinMZ()} .. {feature_map.getMaxMZ()}")
+  print(f"\tintensity: {feature_map.getMinIntensity()} .. {feature_map.getMaxIntensity()}")
+
+  print(f"\nTotal ion current in features: {int(tic)}")
+
+  print("\nCharge distribution:")
+  for charge, occurence in charges.items():
+     print(f"\tcharge {charge}: {occurence}x")
+
+  print("\nDistribution of peptide identifications (IDs) per feature:")
+  for num_ids, occurence in number_of_ids.items():
+     print(f"\t{num_ids} IDs: {occurence}")
+
+  print(f"\nUnassigned peptide identifications: {len(feature_map.getUnassignedPeptideIdentifications())}")
+  ```
+
+## Using TOPPView
+
+If you want a graphical interface to interact with, then use TOPPView. Follow these steps to read the file information using TOPPView:
+
+1. Go to **File** > **Open file** and open a file by following the prompts.
+2. Go to **Tools** > **Apply TOPP tool (whole layer)**.
+3. Set **TOPP tool** to **FileInfo** and **output argument** to **out**.
+4. Load an existing INI file by clicking **Load** and selecting an INI file from the file importer. If you don’t have an INI file, click **Store**, enter a file name and click **OK** to generate an INI file, then click **Load** and load the file.
+
+   ![apply topp tool to layer](../images/tutorials/toppview/apply-topp-tool-to-layer.png)
+5. Click **OK**.
+6. Open the **Log** panel at the bottom of the screen to view the resulting file information.
+
+## Constructing a workflow in KNIME
+
+KNIME is available for those who want a graphical application to create and use workflows. Here is an example of how to report file information on an input file to an output file using KNIME.
+
+**1. Install OpenMS plugin**.
+   <ol type="a">
+    <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
+    <li>Search for <b>OpenMS</b>.</li>
+    <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
+    <li>Click <b>Next</b>.</li>
+    <li>Accept the terms of conditions.</li>
+    <li>Restart KNIME</li>
+   </ol>
+
+**2. Open a new file** by going to **File** > **New file**.
+
+**3. Construct workflow by adding nodes.**
+   <ol type="a">
+   <li>Go to the <b>Node repository</b></li>
+   <li>In the search field, type <b>Input File</b>. You should see an <b>Input File</b> node in the filtered list.</li>
+   <li>Drag and drop the <b>Input File</b> node from the Node repository into the workspace.</li>
+   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/add-node-to-workspace.gif" alt="add node to workspace"></img>
+   <li>Repeat steps b and c for the <b>FileInfo</b> node and the <b>Output File</b> node.</li>
+   <li>Connect the <b>Input File</b> node to the <b>FileInfo</b> node. Connect the <b>FileInfo</b> node to the <b>Output File</b> node. Your workflow should look like this:</li>
+   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/connected-nodes-not-configured.png" alt="connected nodes"></img>
+   Once you configure your nodes in the next step, the warnings should disappear.
+   </ol>
+
+**4. Configure the nodes in workflow.**
+   <ol type="a">
+   <li>Right-click the <b>Input File</b> node and select <b>Configure</b>.</li>
+   <li>Click <b>Browse</b> and choose the appropriate file from the file importer.</li>
+   <li>Click <b>OK</b>.</li>
+   <li>Right-click the <b>Output File</b> node and select <b>Configure</b>.</li>
+   <li>Either choose an existing file or enter the file name of the new file. If you choose an existing file, select the <b>Overwrite file(s) if it/they exist</b> checkbox.</li>
+   <li>Click <b>OK</b>.</li>
+   <li>Your workflow should be cleared of warnings and look like this:</li>
+   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/connected-nodes-configured.png" alt="connected-nodes-no-warnings"></img>
+   </ol>
+   
+**5. Play the workflow.**
+   <ol type="a">
+   <li>Click the Execute all executable nodes <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/play-button.png" width="20"></img> button in the toolbar at the top of the screen.</li>
+   <li>You should produce an output file at the specified location. Here is an example of what can be produced:</li>
+   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/output-file.png"></img>
+   </ol>

From 25a84b3d86346e35781d27702e90fd3e5a00735c Mon Sep 17 00:00:00 2001
From: greengypsy <31978630+greengypsy@users.noreply.github.com>
Date: Mon, 4 Jul 2022 18:41:10 +0930
Subject: [PATCH 025/183] Add toppview tutorial (#119)

* fixed xml code block in key concepts

* added TOPPView tutorial

* added additional topics to visualize-with-openms.md

* rearranged files and added content

* fixed image urls and fixed additional topics link in visualize-with-openms.md

* edit image links so I can see them live

* resize file-import-options.png

* resize filtering options

* add a sentence to getting started section in visualize with openms
---
 .../toppview/apply-topp-tool-to-layer.png     | Bin 161276 -> 167127 bytes
 .../toppview/data-import-options.png          | Bin 0 -> 53663 bytes
 .../toppview/file-import-options.png          | Bin 0 -> 71308 bytes
 .../tutorials/toppview/filtering-options.png  | Bin 0 -> 24514 bytes
 .../toppview/layer-loaded-in-viewer.png       | Bin 0 -> 122891 bytes
 .../tutorials/toppview/layers-window.png      | Bin 0 -> 20970 bytes
 .../toppview/select-data-filters-window.png   | Bin 0 -> 141264 bytes
 .../topp-tool-arguments-and-description.png   | Bin 0 -> 176006 bytes
 .../toppview/topp-tool-parameters.png         | Bin 0 -> 168103 bytes
 .../tutorials/toppview/user-interface.png     | Bin 0 -> 188800 bytes
 .../openms-applications.md                    |  19 ++-
 .../openms-applications}/ini-file-editor.md   |   4 +-
 .../openms-applications}/swathwizard.md       |   6 +-
 .../topp-tools.md                             |   1 -
 .../topp-tools/introduction-to-topp.md        |  66 +++++++++-
 .../topp-tools/key-concepts.md                |  46 -------
 .../topp-tools/types-of-topp-tools.md         |  49 +++++--
 .../visualize-with-openms.md                  | 121 +++++++++++++++++-
 .../visualize-with-openms}/hotkeys-table.md   |   0
 .../views-in-toppview.md                      |   0
 .../tutorials.md                              |  12 +-
 21 files changed, 245 insertions(+), 79 deletions(-)
 create mode 100644 docs/images/tutorials/toppview/data-import-options.png
 create mode 100644 docs/images/tutorials/toppview/file-import-options.png
 create mode 100644 docs/images/tutorials/toppview/filtering-options.png
 create mode 100644 docs/images/tutorials/toppview/layer-loaded-in-viewer.png
 create mode 100644 docs/images/tutorials/toppview/layers-window.png
 create mode 100644 docs/images/tutorials/toppview/select-data-filters-window.png
 create mode 100644 docs/images/tutorials/toppview/topp-tool-arguments-and-description.png
 create mode 100644 docs/images/tutorials/toppview/topp-tool-parameters.png
 create mode 100644 docs/images/tutorials/toppview/user-interface.png
 rename docs/{graphical-topp-tools => openms-applications-and-tools/openms-applications}/ini-file-editor.md (57%)
 rename docs/{graphical-topp-tools => openms-applications-and-tools/openms-applications}/swathwizard.md (93%)
 delete mode 100644 docs/openms-applications-and-tools/topp-tools/key-concepts.md
 rename docs/{tutorials/TOPP => openms-applications-and-tools/visualize-with-openms}/hotkeys-table.md (100%)
 rename docs/{tutorials/TOPP => openms-applications-and-tools/visualize-with-openms}/views-in-toppview.md (100%)

diff --git a/docs/images/tutorials/toppview/apply-topp-tool-to-layer.png b/docs/images/tutorials/toppview/apply-topp-tool-to-layer.png
index 0824362ee96b691abd7e10724182bd3507fd5d50..7b1c797a9e70f421c7a1b31f7f7583239290b8ec 100644
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diff --git a/docs/openms-applications-and-tools/openms-applications.md b/docs/openms-applications-and-tools/openms-applications.md
index 448a6733..2fc7c3b3 100644
--- a/docs/openms-applications-and-tools/openms-applications.md
+++ b/docs/openms-applications-and-tools/openms-applications.md
@@ -1,21 +1,26 @@
 OpenMS Applications
 ===================
 
-OpenMS provides a suite of applications, designed for users who want easy access to TOPP tools. These applications include:
+OpenMS provides a suite of graphical applications, designed for users who want easy access to TOPP tools. These applications include:
+
 - **INIFileEditor**
 
-  A GUI application used to edit INI files. INI files are files with the extension .ini and are common configuration files for all TOPP tools.
-  
-- **TOPP shell**
+  A GUI application used to edit INI files. INI files are used to configure TOPP tool parameters. INI files are files with the extension `.ini`. For more information, read our [INIFile Editor](openms-applications/ini-file-editor.md) section.
 
-  A Command Line Interface (CLI) that provides easy access to tools. Users don’t need to use TOPP shell; instead, they can configure their own CLI to directly use TOPP tools.
 - **TOPPView**
 
-  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView.
+  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView. For more information, read our [TOPPView: Visualize with OpenMS](visualize-with-openms.md) section.
 
 - **TOPPAS (deprecated)**
 
   A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
 
 - **SwathWizard**
-An application for SWATH analysis. SwathWizard is used to analyze DIA swath data.
+  An application for SWATH analysis. SwathWizard is used to analyze DIA swath data. For mor information, read our [SwathWizard](openms-applications/swathwizard.md)
+
+
+A typical workflow would consist of the following steps:
+
+1. Edit the INI file in the INIFile Editor.
+2. Import data into TOPPView.
+3. Apply TOPP tool to data in TOPPView. You will need to load the INI file edited in step 1.
diff --git a/docs/graphical-topp-tools/ini-file-editor.md b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
similarity index 57%
rename from docs/graphical-topp-tools/ini-file-editor.md
rename to docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
index 541316c1..326225a1 100644
--- a/docs/graphical-topp-tools/ini-file-editor.md
+++ b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
@@ -1,10 +1,10 @@
 INIFileEditor
 ============
 
-Can be used to visually edit INI files of TOPP tools.
+The INIFileEditor is an application used to visually edit INI files of TOPP tools.
 
 The values can be edited by double-clicking or pressing <kbd>F2</kbd>.
 
 The documentation of each value is shown in the text area on the bottom of the widget.
 
-![INIFileEditor](../images/topp/INIFileEditor.png)
+![INIFileEditor](../../images/topp/INIFileEditor.png)
diff --git a/docs/graphical-topp-tools/swathwizard.md b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
similarity index 93%
rename from docs/graphical-topp-tools/swathwizard.md
rename to docs/openms-applications-and-tools/openms-applications/swathwizard.md
index 22412fdd..962f4f76 100644
--- a/docs/graphical-topp-tools/swathwizard.md
+++ b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
@@ -1,7 +1,7 @@
 SwathWizard
-==========
+============
 
-An assistant for Swath analysis.
+SwathWizard is an assistant for Swath analysis.
 
 The Wizard takes the user through the whole analysis pipeline for SWATH proteomics data analysis, i.e. the
 [TOPP Documentation: OpenSwathWorkflow](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_OpenSwathWorkflow.html) tool, including downstream tools such as [GitHub:PyProphet/pyProphet](https://github.com/PyProphet/pyprophet) and the [GitHub:msproteomicstools/TRIC alignment](https://github.com/msproteomicstools/msproteomicstools) tool.
@@ -16,7 +16,7 @@ both the intermediate files from OpenSWATH (e.g. the XIC data in `.sqMass` forma
 
 This is how the wizard looks like:
 
-![SwathWizard](../images/topp/SwathWizard.png)
+![SwathWizard](../../images/topp/SwathWizard.png)
 
 A schematic of the internal data flow (all tools are called by SwathWizard in the background) can be found in the
 [TOPP Documentation: SwathWizard](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_SwathWizard.html).
diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md
index 49596b8d..a4d3d2fb 100644
--- a/docs/openms-applications-and-tools/topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools.md
@@ -7,7 +7,6 @@ The following sections introduce TOPP, some general concepts and more specific i
 :maxdepth: 1
 
 topp-tools/introduction-to-topp.md
-topp-tools/key-concepts.md
 topp-tools/types-of-topp-tools.md
 
 ```
diff --git a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
index c4217c7b..7942ba09 100644
--- a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
+++ b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
@@ -1,6 +1,66 @@
 Introduction to TOPP
 ====================
 
-OpenMS provides a vast array of tools called TOPP tools that automate typical mass processing tasks. They can be either:
-- Executed from the command line or, 
-- Applied using graphical applications.
+**TOPP - The OpenMS Pipeline** is a set of tools for the analysis of HPLC-MS data. These tools can be either:
+
+- [Executed from the command line](../openms-applications-and-tools/command-line-interface.md) or,
+- Applied individually using OpenMS graphical applications.
+- Applied in sequence as a workflow using a workflow editor such as KNIME, Nextflow or Galaxy.
+
+Before you choose one of the above options, there are few concepts that need to be understood.
+
+## File formats
+
+OpenMS only accepts files in the following formats:
+
+- **mzML**: The HUPO-PSI standard format for mass spectrometry data.
+- **featureXML**: The OpenMS format for quantitation results.
+- **consensusXML**: The OpenMS format for grouping features in one map or across several maps.
+- **idXML**: The OpenMS format for protein and peptide identification.
+
+Documented schemas of the OpenMS formats can be found [here](https://github.com/OpenMS/OpenMS/tree/develop/share/OpenMS/SCHEMAS).
+
+If your data is not in the above formats, you may need to use one of a file conversion TOPP tool.
+
+## TOPP INI files
+
+TOPP INI files are XML-based files with an `.ini` extension. OpenMS uses TOPP INI files to set parameters for one or more TOPP tools. Alternatively, the command line can be used to set TOPP tool parameters.
+Here is an example of a TOPP INI file:
+
+  ```xml
+  <PARAMETERS>
+
+  <NODE name="FileFilter">
+    <NODE name="1">
+      <ITEM name="rt" value="0:1200" type="string"/>
+    </NODE>
+    <NODE name="2">
+      <ITEM name="mz" value="700:1000" type="string"/>
+    </NODE>
+  </NODE>
+
+  <NODE name="common">
+    <NODE name="FileFilter">
+      <ITEM name="rt" value=":" type="string"/>
+      <ITEM name="mz" value=":" type="string"/>
+    </NODE>
+    <ITEM name="debug" value="2" type="int"/>
+  </NODE>
+
+  </PARAMETERS>
+  ```
+## Features, feature maps and featureXML files
+
+An LC-MS feature is a construct in OpenMS that is used to describe a 2D peak caused by an analyte interacting with the stationary phase. Each feature contains the following metadata: an id, retention time, mass-to-charge ratio, intensity, overall quality and one or more convex hulls.   
+
+A feature map is a container for features. One feature map can contain many features.
+
+A featureXML file is an XML based file which contains one feature map.
+
+FeatureXML files can be created from mzML files using OpenMS’s feature detection algorithms.
+
+## Consensus feature, consensus maps, consensusXML files
+
+A consensus feature is a special type of LC-MS feature that is quantified across multiple experiments. A consensus feature is formed by linking or grouping features with similar mass-to-charge ratios and intensities from various experiment runs. Each consensus feature references the features used to form the consensus feature.
+
+Similar to a feature map, a consensus map is a container for consensus features. One consensus map can contain many consensus features.
diff --git a/docs/openms-applications-and-tools/topp-tools/key-concepts.md b/docs/openms-applications-and-tools/topp-tools/key-concepts.md
deleted file mode 100644
index 24a7e0f4..00000000
--- a/docs/openms-applications-and-tools/topp-tools/key-concepts.md
+++ /dev/null
@@ -1,46 +0,0 @@
-Key Concepts
-============
-
-Before using TOPP tools, there are a number of concepts to understand. These include:
-- **TOPP INI files**
-
-  TOPP INI files are XML-based files with an `.ini extension`. OpenMS uses TOPP INI files to set parameters for one or more TOPP tools. Alternatively, the command line can be used to set TOPP tool parameters.
-  Here is an example of a TOPP INI file:
-
-  ```xml
-  <PARAMETERS>
-
-  <NODE name="FileFilter">
-    <NODE name="1">
-      <ITEM name="rt" value="0:1200" type="string"/>
-    </NODE>
-    <NODE name="2">
-      <ITEM name="mz" value="700:1000" type="string"/>
-    </NODE>
-  </NODE>
-
-  <NODE name="common">
-    <NODE name="FileFilter">
-      <ITEM name="rt" value=":" type="string"/>
-      <ITEM name="mz" value=":" type="string"/>
-    </NODE>
-    <ITEM name="debug" value="2" type="int"/>
-  </NODE>
-
-  </PARAMETERS>
-```
-- **Features, feature maps and featureXML files**
-
-  An LC-MS feature is a construct in OpenMS that is used to describe a 2D peak caused by an analyte interacting with the stationary phase. Each feature contains the following metadata: an id, retention time, mass-to-charge ratio, intensity, overall quality and one or more convex hulls.   
-
-  A feature map is a container for features. One feature map can contain many features.
-
-  A featureXML file is an XML based file which contains one feature map.
-
-  FeatureXML files can be created from mzML files using OpenMS’s feature detection algorithms.
-
-- **Consensus feature, consensus maps, consensusXML files**
-
-  A consensus feature is a special type of LC-MS feature that is quantified across multiple experiments. A consensus feature is formed by linking or grouping features with similar mass-to-charge ratios and intensities from various experiment runs. Each consensus feature references the features used to form the consensus feature.
-
-  Similar to a feature map, a consensus map is a container for consensus features. One consensus map can contain many consensus features.
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
index 806172a9..e6fccc6d 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -3,14 +3,45 @@ Types of TOPP Tools
 
 The following tools are offered:
 
-```{toctree}
-:maxdepth: 1
+- **File conversion**
 
-types-of-topp-tools/graphical-tools.md
-types-of-topp-tools/file-handling.md
-types-of-topp-tools/signal-processing-and-preprocessing.md
-types-of-topp-tools/quantitation.md
-types-of-topp-tools/map-alignment.md
-types-of-topp-tools/protein-and-peptide-identification.md
+  TOPP file conversion tools can be used to convert files into a supported format. Supported formats include:
+  - mzML
+  - featureXML
+  - consensusXML
+  - idXML
 
-```
+- **File handling**
+
+  TOPP file handling tools are largely used to extract or merge data.
+
+- **Centroiding**
+
+  The conversion of the "raw" ion count data acquired by the machine into peak lists for further processing is usually called peak picking or centroiding. The choice of the algorithm should mainly depend on the resolution of the data. OpenMS provides different algorithms for centroiding depending on the resolution of the data.
+- **Spectrum processing**
+
+  A number of spectrum processing tools are available. These include peak filtering and peak normalization tools, as well as other miscellaneous tools.
+
+- **Mass correction and calibration**
+
+  To ensure that your data is sound, OpenMS have provided a number of mass correction and calibration tools. The types of tools used will depend on the type of equipment you have employed.
+- **Spectrum clustering**
+- **Map alignment**
+
+  When looking to identify molecules, it is common to run multiple experiments, where each experiment produces a set of data. In OpenMS, every set of data is represented by a feature map. Before combining feature maps to create a consensus map, it is advised to use OpenMS’s map alignment tools so that all your datasets are comparable and based on a common retention time axis.
+- **Feature linking**
+
+  OpenMS provides a number of algorithms for feature grouping or linking.
+- **Quantitation**
+
+  A number of tools are available that allow for the identification and quantification of features. The tools you use will depend on the type of mass spectrometry experiment you have set up, and the type of molecules you wish to identify.
+- **Protein/Peptide identification**
+- **Protein/Peptide processing**
+- **Targeted experiments and OpenSWATH**
+- **Peptide property prediction**
+
+  A number of deep learning tools are available that can train a model using a number of data sets. These can be used to predict peptide properties such as…..
+- **Cross-linking**
+- **Quality control**
+
+For the full list of TOPP tools, visit the [API website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.8.0/html/TOPP_documentation.html).
diff --git a/docs/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md
index 37b995ce..eee3e1d0 100644
--- a/docs/openms-applications-and-tools/visualize-with-openms.md
+++ b/docs/openms-applications-and-tools/visualize-with-openms.md
@@ -1,2 +1,119 @@
-Visualize with OpenMS
-=====================
+TOPPView: Visualize with OpenMS
+===============================
+
+## Introduction
+
+{term}`TOPPView` is a graphical application for inspecting and visualizing {term}`MS` and {term}`HPLC-MS` data. It can be used to inspect files in {term}`mzML`, {term}`mzData`, {term}`mzXML` and several other text-based file formats.
+
+In each view, several datasets can be displayed simultaneously using the layer concept. This allows visual comparison of several
+datasets as well as displaying input data and output data of an algorithm together.
+
+{term}`TOPPView` is intended for visual inspection of the data by experimentalists as well as for analysis software by
+developers.
+
+## User interface
+
+The following image illustrates different components of TOPPView's user interface.
+
+![toppview user interface](../images/tutorials/toppview/user-interface.png)
+
+Components include:
+
+- **Display modes and options**
+- A **Viewer** that displays visual data.
+- **Layers**
+
+  You can visualize several datasets by creating **layers**. In the **Layers window** (dock window in the upper right
+  corner), layers can be hidden and shown using the check box in front of each layer name.
+- **Data filtering window**
+- **Log window** to view textual output of applying TOPP tools to data.
+- **Views windows** that show tabulated information about the dataset.
+
+## Getting Started
+
+The following section details how to perform basic tasks in TOPPView.
+
+### Import a file
+
+To import data into TOPPView:
+
+1. Go to **File** > **Open file**.
+2. Choose a file from the file importer and click **Open**.
+3. Select options from the following panel and click **Ok**:
+
+  ![file import options](../images/tutorials/toppview/file-import-options.png)
+
+  You can choose to open the new dataset as a **new window** or **new layer**. Choosing **new window** will open a new tab. If you are planning on comparing multiple datasets and want to view them all at once, choose **new layer**.
+
+  TOPPView automatically selects the **Map view** depending on the data you have imported.
+
+  <TODO: explain display options>
+
+You should be able to see your data in the **Viewer**.
+
+### Apply TOPP tool
+
+OpenMS provides a number of TOPP tools that can be applied to your data.
+
+To apply a TOPP tool to your dataset:
+
+1. Select a layer in the **Layers window**. The selected layer will be highlighted blue.
+
+  ![display selected layer](../images/tutorials/toppview/layers-window.png)
+
+2. Go to **Tools** > **Apply TOPP tool to whole layer**. This will open a panel to select and configure your TOPP tool.
+
+3. Select a **TOPP tool** from the dropdown menu. A description of the TOPP tool will be displayed on the right. You may have to also specify the **input argument** as well though TOPPView might automatically select this option for you. To save the output to a file, specify the **output argument**.
+
+  ![display selected layer](../images/tutorials/toppview/topp-tool-arguments-and-description.png)
+
+4. Specify the TOPP tool parameters by either:
+   <ol type="a">
+    <li>Loading an INI file by clicking <b>Load</b> and selecting an INI File from the file importer.</li>
+
+    <li>Editing the parameters shown in the table and then saving the INI file. To edit a parameter, double click a row in the table and enter a value or choose from the options available. The modified value will be highlighted yellow. To save the parameters, click <b>Store</b> and enter a file name for the INI file.</li>
+   </ol>
+
+   ![topp tool parameters](../images/tutorials/toppview/topp-tool-parameters.png)
+5. Click **Ok**. You will be prompted to load the new     dataset as a **new window** or a **new layer**. Choose an option and click **Ok**.
+
+  ![data import options](../images/tutorials/toppview/data-import-options.png)
+
+6. If you chose to load the data in a new window, a new tab will appear. To view that data, select the tab. If you chose to load the data as a new layer, the data will be visualized in the **Viewer**. You can also see the new layer wihout a name in the **Layers window**.
+
+  ![layer loaded in Viewer](../images/tutorials/toppview/layer-loaded-in-viewer.png)
+
+7. (Optional) If you did choose to import the data as a new layer, give the new layer a name. To do this, right-click the layer in the **Layers window** and select **Rename**. Enter a name and click OK.
+
+### Filter data
+
+You may only want to see some data from your dataset and hide the rest. OpenMS allows you to filter data based on the following fields: **Intensity**, **Quality**, **Charge**, **Size** and **Meta data**.
+
+To filter your data:
+
+1. Select a layer from the **Layers window**.
+
+  ![display selected layer](../images/tutorials/toppview/layers-window.png)  
+
+2. Open the **Data filters window** by clicking the tab at the bottom of the screen.
+
+  ![select data filters window](../images/tutorials/toppview/select-data-filters-window.png)
+
+3. Add a filter to the **Data filters window** by right-clicking the window and then selecting **Add filter** from the context menu.
+
+4. Select a field, select an operation and enter a value. For example, to exclude all peaks with an intensity of less than 6999, set **field** to **Intensity**, **operation** to **=>** and set the value to 7000. Click **Ok** on the panel to apply the changes.
+
+  ![filtering options](../images/tutorials/toppview/filtering-options.png)
+
+5. You should see only see data that satisfies the specified criteria.
+
+### Additional topics
+
+You might want to check out the following topics:
+
+```{toctree}
+:maxdepth: 1
+
+visualize-with-openms/views-in-toppview.md
+visualize-with-openms/hotkeys-table.md
+```
diff --git a/docs/tutorials/TOPP/hotkeys-table.md b/docs/openms-applications-and-tools/visualize-with-openms/hotkeys-table.md
similarity index 100%
rename from docs/tutorials/TOPP/hotkeys-table.md
rename to docs/openms-applications-and-tools/visualize-with-openms/hotkeys-table.md
diff --git a/docs/tutorials/TOPP/views-in-toppview.md b/docs/openms-applications-and-tools/visualize-with-openms/views-in-toppview.md
similarity index 100%
rename from docs/tutorials/TOPP/views-in-toppview.md
rename to docs/openms-applications-and-tools/visualize-with-openms/views-in-toppview.md
diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index 5db0e369..7b4b2799 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -137,10 +137,10 @@ KNIME is available for those who want a graphical application to create and use
    <li>Go to the <b>Node repository</b></li>
    <li>In the search field, type <b>Input File</b>. You should see an <b>Input File</b> node in the filtered list.</li>
    <li>Drag and drop the <b>Input File</b> node from the Node repository into the workspace.</li>
-   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/add-node-to-workspace.gif" alt="add node to workspace"></img>
+   <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/add-node-to-workspace.gif" alt="add node to workspace"></img>
    <li>Repeat steps b and c for the <b>FileInfo</b> node and the <b>Output File</b> node.</li>
    <li>Connect the <b>Input File</b> node to the <b>FileInfo</b> node. Connect the <b>FileInfo</b> node to the <b>Output File</b> node. Your workflow should look like this:</li>
-   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/connected-nodes-not-configured.png" alt="connected nodes"></img>
+   <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/connected-nodes-not-configured.png" alt="connected nodes"></img>
    Once you configure your nodes in the next step, the warnings should disappear.
    </ol>
 
@@ -153,12 +153,12 @@ KNIME is available for those who want a graphical application to create and use
    <li>Either choose an existing file or enter the file name of the new file. If you choose an existing file, select the <b>Overwrite file(s) if it/they exist</b> checkbox.</li>
    <li>Click <b>OK</b>.</li>
    <li>Your workflow should be cleared of warnings and look like this:</li>
-   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/connected-nodes-configured.png" alt="connected-nodes-no-warnings"></img>
+   <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/connected-nodes-configured.png" alt="connected-nodes-no-warnings"></img>
    </ol>
-   
+
 **5. Play the workflow.**
    <ol type="a">
-   <li>Click the Execute all executable nodes <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/play-button.png" width="20"></img> button in the toolbar at the top of the screen.</li>
+   <li>Click the Execute all executable nodes <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/play-button.png" width="20"></img> button in the toolbar at the top of the screen.</li>
    <li>You should produce an output file at the specified location. Here is an example of what can be produced:</li>
-   <img src="https://raw.githubusercontent.com/greengypsy/OpenMS-docs/restructuring-test/docs/images/tutorials/knime/output-file.png"></img>
+   <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/output-file.png"></img>
    </ol>

From 51f17a8cf616c8c6cc4fe64a3d3cacee613e866b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 8 Jul 2022 17:49:30 +0930
Subject: [PATCH 026/183] added cross-linking description, added external links
 to toctree in index.rst

---
 docs/develop-with-openms/api-reference.md                    | 2 --
 docs/index.rst                                               | 5 ++---
 .../topp-tools/types-of-topp-tools.md                        | 4 ++--
 3 files changed, 4 insertions(+), 7 deletions(-)
 delete mode 100644 docs/develop-with-openms/api-reference.md

diff --git a/docs/develop-with-openms/api-reference.md b/docs/develop-with-openms/api-reference.md
deleted file mode 100644
index bcb43b41..00000000
--- a/docs/develop-with-openms/api-reference.md
+++ /dev/null
@@ -1,2 +0,0 @@
-API Reference
-=============
diff --git a/docs/index.rst b/docs/index.rst
index ffca28fe..6e9742ff 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -82,12 +82,11 @@ Contents
    :maxdepth: 2
    :caption: Develop with OpenMS
 
-   develop-with-openms/openms-core-library.md
-   develop-with-openms/pyopenms.md   
+   develop-with-openms/openms-core-library.md <https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html>
+   develop-with-openms/pyopenms.md <https://pyopenms.readthedocs.io/en/latest/>
    develop-with-openms/build-openms-from-source.md
    develop-with-openms/link-external-code-to-openms.md
    develop-with-openms/developer-tutorial.md
-   develop-with-openms/api-reference.md
 
 .. toctree::
    :maxdepth: 2
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
index e6fccc6d..33a4aafa 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -39,9 +39,9 @@ The following tools are offered:
 - **Protein/Peptide processing**
 - **Targeted experiments and OpenSWATH**
 - **Peptide property prediction**
-
-  A number of deep learning tools are available that can train a model using a number of data sets. These can be used to predict peptide properties such as…..
 - **Cross-linking**
+
+  Cross-linking is a technique where substances are chemically treated to create covalent bonds between different molecules. The strength of the covalent bonds can be quantified to indicate the proximity of certain molecules within a 3D structure.
 - **Quality control**
 
 For the full list of TOPP tools, visit the [API website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.8.0/html/TOPP_documentation.html).

From c20b501e91e05850fc74c5a63b0d0cb60cb0028e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 8 Jul 2022 17:57:25 +0930
Subject: [PATCH 027/183] deleted unnecessary files as they are external links.
 changed toctree caption for core library and pyOpenMS

---
 docs/develop-with-openms/openms-core-library.md | 2 --
 docs/develop-with-openms/pyopenms.md            | 2 --
 docs/index.rst                                  | 4 ++--
 3 files changed, 2 insertions(+), 6 deletions(-)
 delete mode 100644 docs/develop-with-openms/openms-core-library.md
 delete mode 100644 docs/develop-with-openms/pyopenms.md

diff --git a/docs/develop-with-openms/openms-core-library.md b/docs/develop-with-openms/openms-core-library.md
deleted file mode 100644
index 6e732f88..00000000
--- a/docs/develop-with-openms/openms-core-library.md
+++ /dev/null
@@ -1,2 +0,0 @@
-OpenMS C++ Core Library
-=======================
diff --git a/docs/develop-with-openms/pyopenms.md b/docs/develop-with-openms/pyopenms.md
deleted file mode 100644
index 773d3774..00000000
--- a/docs/develop-with-openms/pyopenms.md
+++ /dev/null
@@ -1,2 +0,0 @@
-pyOpenMS
-========
diff --git a/docs/index.rst b/docs/index.rst
index 6e9742ff..1bb5053a 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -82,8 +82,8 @@ Contents
    :maxdepth: 2
    :caption: Develop with OpenMS
 
-   develop-with-openms/openms-core-library.md <https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html>
-   develop-with-openms/pyopenms.md <https://pyopenms.readthedocs.io/en/latest/>
+   OpenMS C++ Core Library <https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html>
+   pyOpenMS <https://pyopenms.readthedocs.io/en/latest/>
    develop-with-openms/build-openms-from-source.md
    develop-with-openms/link-external-code-to-openms.md
    develop-with-openms/developer-tutorial.md

From 717965a613f27b69dc90a7356e453f02a066c1ca Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 11:52:43 +0930
Subject: [PATCH 028/183] added knime and galaxy descriptions

---
 docs/contribute-to-openms/advanced.md         |   1 -
 .../advanced/build-custom-knime-plugin.md     |   0
 .../galaxy/topp-tool-list.png                 | Bin 0 -> 104727 bytes
 .../knime/node-repository.png                 | Bin 0 -> 90385 bytes
 .../topp-tools/types-of-topp-tools.md         |   3 ++
 .../openms-in-knime.md                        |  27 ++++++++++++++----
 .../openms-in-knime/getting-started.md        |   2 --
 .../openms-in-knime/installation.md           |   2 --
 .../openms-in-knime/workflows.md              |   2 --
 .../openms-in-nextflow/getting-started.md     |   2 --
 .../openms-in-nextflow/installation.md        |   2 --
 .../openms-in-nextflow/workflows.md           |   2 --
 .../openms-on-galaxy.md                       |  18 ++++++++----
 .../openms-on-galaxy/getting-started.md       |   2 --
 .../openms-on-galaxy/installation.md          |   2 --
 .../openms-on-galaxy/workflows.md             |   2 --
 16 files changed, 36 insertions(+), 31 deletions(-)
 delete mode 100644 docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
 create mode 100644 docs/images/run-workflows-with-openms-tools/galaxy/topp-tool-list.png
 create mode 100644 docs/images/run-workflows-with-openms-tools/knime/node-repository.png
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
 delete mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md

diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md
index 58552ada..01c02c09 100644
--- a/docs/contribute-to-openms/advanced.md
+++ b/docs/contribute-to-openms/advanced.md
@@ -4,7 +4,6 @@ Advanced
 :maxdepth: 1
 
 advanced/developer-guidelines-for-adding-new-dependent-libraries.md
-advanced/build-custom-knime-plugin.md
 advanced/custom-compilation.md
 
 ```
diff --git a/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md b/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
deleted file mode 100644
index e69de29b..00000000
diff --git a/docs/images/run-workflows-with-openms-tools/galaxy/topp-tool-list.png b/docs/images/run-workflows-with-openms-tools/galaxy/topp-tool-list.png
new file mode 100644
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diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
index 33a4aafa..a5e8b188 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -26,6 +26,9 @@ The following tools are offered:
 
   To ensure that your data is sound, OpenMS have provided a number of mass correction and calibration tools. The types of tools used will depend on the type of equipment you have employed.
 - **Spectrum clustering**
+
+  Spectrum clustering is the grouping of spectra that have many peaks in common. OpenMS provides tools for spectrum clustering to identify molecules in large datasets more efficiently.
+
 - **Map alignment**
 
   When looking to identify molecules, it is common to run multiple experiments, where each experiment produces a set of data. In OpenMS, every set of data is represented by a feature map. Before combining feature maps to create a consensus map, it is advised to use OpenMS’s map alignment tools so that all your datasets are comparable and based on a common retention time axis.
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index b653f42c..a673cea3 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -1,10 +1,25 @@
 OpenMS in KNIME
 ===============
 
-```{toctree}
-:maxdepth: 1
+KNIME is a free graphical application for creating and executing workflows. OpenMS provides a plugin, which exposes TOPP and UTILS tools to the KNIME interface.
 
-openms-in-knime/getting-started.md
-openms-in-knime/installation.md
-openms-in-knime/workflows.md
-```
+TO start using OpenMS in KNIME:
+
+1. **[Download the application](https://www.knime.com/downloads)**.
+2. **Install the OpenMS plugin**.
+
+  <ol type="a">
+   <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
+   <li>Search for <b>OpenMS</b>.</li>
+   <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
+   <li>Click <b>Next</b>.</li>
+   <li>Accept the terms of conditions.</li>
+   <li>Restart KNIME</li>
+  </ol>
+3. **Create a new file**.
+4. **Search for OpenMS tools in the Node Repository**.
+
+  ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)
+
+
+For a more specific example of how to use KNIME, [view our tutorial](../tutorials-and-quickstart-guides/tutorials.md##constructing-a-workflow-in-knime).
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md b/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
deleted file mode 100644
index 3ce1d78a..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-knime/getting-started.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Getting Started
-===============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md b/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
deleted file mode 100644
index 11e44375..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-knime/installation.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Installation
-============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md b/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
deleted file mode 100644
index a3745af4..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-knime/workflows.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Workflows
-=========
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
deleted file mode 100644
index 3ce1d78a..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Getting Started
-===============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
deleted file mode 100644
index 11e44375..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-nextflow/installation.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Installation
-============
diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
deleted file mode 100644
index a3745af4..00000000
--- a/docs/run-workflows-with-openms-tools/openms-in-nextflow/workflows.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Workflows
-=========
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
index 1323acd3..530ed8d8 100644
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
@@ -1,10 +1,16 @@
 OpenMS on Galaxy
 ================
 
-```{toctree}
-:maxdepth: 1
+Galaxy is an open-source web platform designed for processing and analyzing large quantities of biomedical data.
 
-openms-on-galaxy/getting-started.md
-openms-on-galaxy/installation.md
-openms-on-galaxy/workflows.md
-```
+TOPP tools have been integrated into Galaxy to facilitate the creation and execution of workflows.
+
+To use TOPP tools on Galaxy:
+
+1. Go to the [website](usegalaxy.org.au).
+2. Create an account.
+3. Go to **Tools** on the far left and scroll down.
+4. Search for "OpenMS".
+5. You will see a list of TOPP tools.
+
+  ![topp tool list](../images/run-workflows-with-openms-tools/galaxy/topp-tool-list.png)
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
deleted file mode 100644
index 3ce1d78a..00000000
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Getting Started
-===============
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
deleted file mode 100644
index 11e44375..00000000
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy/installation.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Installation
-============
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md
deleted file mode 100644
index a3745af4..00000000
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy/workflows.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Workflows
-=========

From 6090b4615a7345881bde2d977e074f4080273851 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 11:56:54 +0930
Subject: [PATCH 029/183] added knime and galaxy descriptions

---
 docs/run-workflows-with-openms-tools/openms-in-knime.md | 1 -
 1 file changed, 1 deletion(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index a673cea3..65505dbe 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -21,5 +21,4 @@ TO start using OpenMS in KNIME:
 
   ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)
 
-
 For a more specific example of how to use KNIME, [view our tutorial](../tutorials-and-quickstart-guides/tutorials.md##constructing-a-workflow-in-knime).

From 02f31f2d7692066b68c807975947599a142823df Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 11:58:49 +0930
Subject: [PATCH 030/183] removed extra hash from url in openms-in-knime.md

---
 docs/run-workflows-with-openms-tools/openms-in-knime.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index 65505dbe..e1ad9d54 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -21,4 +21,4 @@ TO start using OpenMS in KNIME:
 
   ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)
 
-For a more specific example of how to use KNIME, [view our tutorial](../tutorials-and-quickstart-guides/tutorials.md##constructing-a-workflow-in-knime).
+For a more specific example of how to use KNIME, [view our tutorial](../tutorials-and-quickstart-guides/tutorials.md#constructing-a-workflow-in-knime).

From ad5d180c6999db091faca26266b86e4b5c714e7e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 12:01:04 +0930
Subject: [PATCH 031/183] fixed some alignment issues with the list and made
 major steps bold in knime description

---
 .../openms-in-knime.md                        | 27 ++++++++++---------
 1 file changed, 14 insertions(+), 13 deletions(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index e1ad9d54..2eb9633a 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -3,21 +3,22 @@ OpenMS in KNIME
 
 KNIME is a free graphical application for creating and executing workflows. OpenMS provides a plugin, which exposes TOPP and UTILS tools to the KNIME interface.
 
-TO start using OpenMS in KNIME:
+To start using OpenMS in KNIME:
 
-1. **[Download the application](https://www.knime.com/downloads)**.
-2. **Install the OpenMS plugin**.
+**1. [Download the application](https://www.knime.com/downloads)**.
+**2. Install the OpenMS plugin**.
 
-  <ol type="a">
-   <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
-   <li>Search for <b>OpenMS</b>.</li>
-   <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
-   <li>Click <b>Next</b>.</li>
-   <li>Accept the terms of conditions.</li>
-   <li>Restart KNIME</li>
-  </ol>
-3. **Create a new file**.
-4. **Search for OpenMS tools in the Node Repository**.
+    <ol type="a">
+     <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
+     <li>Search for <b>OpenMS</b>.</li>
+     <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
+     <li>Click <b>Next</b>.</li>
+     <li>Accept the terms of conditions.</li>
+     <li>Restart KNIME</li>
+    </ol>
+
+**3. Create a new file**.
+**4. Search for OpenMS tools in the Node Repository**.
 
   ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)
 

From 3711ab8f02663a4d0bc86cb01462d241141089bf Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 12:03:08 +0930
Subject: [PATCH 032/183] fixed list in knime description

---
 .../openms-in-knime.md                         | 18 ++++++++++--------
 1 file changed, 10 insertions(+), 8 deletions(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index 2eb9633a..eeb5c645 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -6,18 +6,20 @@ KNIME is a free graphical application for creating and executing workflows. Open
 To start using OpenMS in KNIME:
 
 **1. [Download the application](https://www.knime.com/downloads)**.
+
 **2. Install the OpenMS plugin**.
 
-    <ol type="a">
-     <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
-     <li>Search for <b>OpenMS</b>.</li>
-     <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
-     <li>Click <b>Next</b>.</li>
-     <li>Accept the terms of conditions.</li>
-     <li>Restart KNIME</li>
-    </ol>
+  <ol type="a">
+   <li>Go to <b>File</b> > <b>Install KNIME Extensions</b>.</li>
+   <li>Search for <b>OpenMS</b>.</li>
+   <li>Select the checkbox next to <b>OpenMS</b> and click <b>Next</b>.</li>
+   <li>Click <b>Next</b>.</li>
+   <li>Accept the terms of conditions.</li>
+   <li>Restart KNIME</li>
+  </ol>
 
 **3. Create a new file**.
+
 **4. Search for OpenMS tools in the Node Repository**.
 
   ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)

From c3d6460ca7c8b252f044a2514f40750d0f01555e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 12:26:37 +0930
Subject: [PATCH 033/183] addressing issues raised

---
 docs/index.rst                                |  2 +-
 docs/installations/installation-on-windows.md |  8 +++---
 docs/introduction/how-openms-works.md         | 14 ++++++----
 .../command-line-interface.md                 |  4 +--
 .../openms-applications.md                    | 26 ------------------
 .../openms-graphical-user-interfaces.md       | 27 +++++++++++++++++++
 6 files changed, 44 insertions(+), 37 deletions(-)
 delete mode 100644 docs/openms-applications-and-tools/openms-applications.md
 create mode 100644 docs/openms-applications-and-tools/openms-graphical-user-interfaces.md

diff --git a/docs/index.rst b/docs/index.rst
index 1bb5053a..04bb6241 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -57,7 +57,7 @@ Contents
    :maxdepth: 2
    :caption: OpenMS Applications and Tools
 
-   openms-applications-and-tools/openms-applications.md
+   openms-applications-and-tools/openms-graphical-user-interfaces.md
    openms-applications-and-tools/topp-tools.md
    openms-applications-and-tools/utils-tools.md
    openms-applications-and-tools/command-line-interface.md
diff --git a/docs/installations/installation-on-windows.md b/docs/installations/installation-on-windows.md
index 5a5b41d5..0767164c 100644
--- a/docs/installations/installation-on-windows.md
+++ b/docs/installations/installation-on-windows.md
@@ -20,7 +20,8 @@ To build OpenMS from source, follow the build instructions for [Windows](https:/
 
 ## Known issues
 
-1. During installation, an error message pops up, saying "The installation of the Microsoft .NET 3.5 SP1' package failed!
+1. During installation, an error message pops up, saying:
+   >"The installation of the Microsoft .NET 3.5 SP1' package failed!
 
    You must download and install it manually in order for Proteowizard to work.
    This should only happen if installion is done by selecting the "Third Party - Proteowizard" components. The reason is
@@ -35,7 +36,8 @@ To build OpenMS from source, follow the build instructions for [Windows](https:/
    receive an error message (this is also the reason why the OpenMS setup complained about it). You might have to find
    the solution to fix the problem in your local machine. If you're lucky the error message is instructive and the
    problem is easy to fix.
-3. Error: "Error opening installation log file"
+3. During installation, an error message pops up saying:
+   >"Error opening installation log file"
 
    To fix, check the system environment variables. Make sure they are apt. There should a `TMP` and a `TEMP` variable,
    and both should contain one directory only, which exists and is writable. Fix accordingly (search the internet on
@@ -43,4 +45,4 @@ To build OpenMS from source, follow the build instructions for [Windows](https:/
 4. For Win8 or later, Windows will report an error while installing `.net4` as it's mostly included. But it might occur
    that `.net3.5` does not get properly installed during the process.
 
-   Fix is to enable the .NET Framework 3.5 yourself through Control Panel. See this [Microsoft help page](https://msdn.microsoft.com/de-de/library/hh506443(v=vs.110).aspx#ControlPanel) for detailed information. Even if this step fails, this does not affect the functionality of OpenMS, except for the executability of included thirdparty tools (ProteoWizard).
+   Fix is to enable the .NET Framework 3.5 yourself through Control Panel. See this [Microsoft help page](https://docs.microsoft.com/en-us/dotnet/framework/install/dotnet-35-windows).aspx#ControlPanel) for detailed information. Even if this step fails, this does not affect the functionality of OpenMS, except for the executability of included third party tools (ProteoWizard).
diff --git a/docs/introduction/how-openms-works.md b/docs/introduction/how-openms-works.md
index 0fc18ea2..9073d2d2 100644
--- a/docs/introduction/how-openms-works.md
+++ b/docs/introduction/how-openms-works.md
@@ -4,20 +4,24 @@ How OpenMS Works
 OpenMS has been structured so that users from a wide range of fields can access what they need to solve their particular problem, depending on their skillset.
 
 The following entry points for OpenMS and its TOPP tools are available for users:
-- **Download the OpenMS C++ core library**
+- **Build the OpenMS C++ core library from source**
 
-  As shown in the image below, TOPP tools have been created using the OpenMS core library and some external libraries, which are written in C++. Using the OpenMS core library directly provides faster access to tools and shorter run-times. Additional TOPP tools can also be developed, customized or extended based on the user’s needs. View the instructions to download the OpenMS core library here.
+  As shown in the image below, TOPP tools have been created using the OpenMS core library and some external libraries, which are written in C++. Using the OpenMS core library directly provides faster access to tools and shorter run-times. Additional TOPP tools can also be developed, customized or extended based on the user’s needs. [View the instructions to build the OpenMS core library from source here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/index.html).
 - **Install the pyOpenMs python library**
 
-  Classes and methods originally written in C++ have been exposed to a Python interface (pyOpenMS) using python bindings. pyOpenMS was created for users with Python knowledge who want to quickly prototype new methods. View the instructions to install pyOpenMS here.
+  Classes and methods originally written in C++ have been exposed to a Python interface (pyOpenMS) using python bindings. pyOpenMS was created for users with Python knowledge who want to quickly prototype new methods. [View the instructions to install pyOpenMS here](https://pyopenms.readthedocs.io/en/latest/installation.html).
 
 - **Use command-line tools**
 
-  All TOPP tools can be executed from a Command Line Interface (CLI) directly or using a shell script. By using a CLI, users can easily automate tasks and create workflows that can be saved, stored and used on multiple datasets. Command line interfaces include, but are not limited to PowerShell in Windows or Terminal in Linux or macOS. View the command-line usage quick start guide here.
+  All TOPP tools can be executed from a Command Line Interface (CLI) directly or using a shell script. By using a CLI, users can easily automate tasks and create workflows that can be saved, stored and used on multiple datasets. Command line interfaces include, but are not limited to PowerShell in Windows or Terminal in Linux or macOS. [View the command-line usage quick start guide here](../openms-applications-and-tools/command-line-interface.md).
 
 - **Use OpenMS graphical applications**
 
-  When OpenMS is installed, a number of graphical user interfaces are available. Life science experts that want to quickly process their mass spectrometry data with the TOPP tools available can use this option. View the instructions to install OpenMS here.
+  When OpenMS is installed, a number of graphical user interfaces are available. Life science experts that want to quickly process their mass spectrometry data with the TOPP tools available can use this option. View the instructions to install OpenMS:
+
+  - [For GNU Linux](../installations/installation-on-gnu-linux.md)
+  - [For macOS](../installations/installation-on-macos.md)
+  - [For Windows](../installations/installation-on-windows.md)
 
 - **Use a supported workflow editor**
 
diff --git a/docs/openms-applications-and-tools/command-line-interface.md b/docs/openms-applications-and-tools/command-line-interface.md
index 2969b3f5..2d716ba4 100644
--- a/docs/openms-applications-and-tools/command-line-interface.md
+++ b/docs/openms-applications-and-tools/command-line-interface.md
@@ -7,10 +7,10 @@ Command line calls will depend on the TOPP tools used, as each TOPP tool has its
 
 - `-in`
 
-  Specify an input file in the command line using the `-in` argument. The input file should have an mzML format. If not, use the file converter to convert the file to one using an mzML format. For more information, view the file handling documentation.
+  Specify an input file in the command line using the `-in` argument. The input file should be in a supported format. If not, use the file converter to convert the file to one of the supported formats. For more information, view the file handling documentation.
 - `-out`
 
-  Specify an output file in the command line using the `-out` argument. The output file should have an mzML format, the same format as the input file.
+  Specify an output file in the command line using the `-out` argument. 
 - `-ini`
 
   Specify an INI file in the command line using the `-ini` argument. TOPP uses INI files to set parameters specific to the command line tool being called.
diff --git a/docs/openms-applications-and-tools/openms-applications.md b/docs/openms-applications-and-tools/openms-applications.md
deleted file mode 100644
index 2fc7c3b3..00000000
--- a/docs/openms-applications-and-tools/openms-applications.md
+++ /dev/null
@@ -1,26 +0,0 @@
-OpenMS Applications
-===================
-
-OpenMS provides a suite of graphical applications, designed for users who want easy access to TOPP tools. These applications include:
-
-- **INIFileEditor**
-
-  A GUI application used to edit INI files. INI files are used to configure TOPP tool parameters. INI files are files with the extension `.ini`. For more information, read our [INIFile Editor](openms-applications/ini-file-editor.md) section.
-
-- **TOPPView**
-
-  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView. For more information, read our [TOPPView: Visualize with OpenMS](visualize-with-openms.md) section.
-
-- **TOPPAS (deprecated)**
-
-  A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
-
-- **SwathWizard**
-  An application for SWATH analysis. SwathWizard is used to analyze DIA swath data. For mor information, read our [SwathWizard](openms-applications/swathwizard.md)
-
-
-A typical workflow would consist of the following steps:
-
-1. Edit the INI file in the INIFile Editor.
-2. Import data into TOPPView.
-3. Apply TOPP tool to data in TOPPView. You will need to load the INI file edited in step 1.
diff --git a/docs/openms-applications-and-tools/openms-graphical-user-interfaces.md b/docs/openms-applications-and-tools/openms-graphical-user-interfaces.md
new file mode 100644
index 00000000..1d6628d3
--- /dev/null
+++ b/docs/openms-applications-and-tools/openms-graphical-user-interfaces.md
@@ -0,0 +1,27 @@
+OpenMS Graphical User Interfaces
+================================
+
+OpenMS provides a suite of graphical user interfaces, designed for users who want easy access to TOPP tools. These interfaces include:
+
+- **INIFileEditor**
+
+  A GUI application used to edit TOPP INI files. TOPP INI files are used to configure TOPP tool parameters. TOPP INI files are files with the extension `.ini`. For more information, read our [INIFile Editor](openms-applications/ini-file-editor.md) section.
+
+- **TOPPView**
+
+  A GUI application used to inspect, visualize and compare mass spectrometry data. For more information, read our [TOPPView: Visualize with OpenMS](visualize-with-openms.md) section.
+
+- **TOPPAS (deprecated)**
+
+  A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
+
+- **SwathWizard**
+  An application for SWATH analysis. SwathWizard is used to analyze DIA swath data. For more information, read our [SwathWizard](openms-applications/swathwizard.md) section.
+
+
+A possible workflow would consist of the following steps:
+
+1. Generate a TOPP INI file from the [command line](command-line-interface.md).
+2. Edit the TOPP INI file in the INIFile Editor.
+3. Import data into TOPPView.
+4. Apply TOPP tool to data in TOPPView. You will need to load the TOPP INI file edited in step 1.

From 3ededfd745d2bc489e4ef50955674e9fe6a069f6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 13:48:26 +0930
Subject: [PATCH 034/183] create build from source and delete sections from
 installation guides

---
 docs/installations/build-from-source.md       | 19 +++++++++++++++++++
 .../installation-on-gnu-linux.md              |  7 -------
 docs/installations/installation-on-macos.md   |  5 -----
 docs/installations/installation-on-windows.md |  4 ----
 .../topp-tools/introduction-to-topp.md        |  4 +++-
 .../types-of-topp-tools/file-handling.md      |  3 ---
 .../types-of-topp-tools/graphical-tools.md    | 19 -------------------
 .../visualize-with-openms.md                  | 10 +++++-----
 8 files changed, 27 insertions(+), 44 deletions(-)
 create mode 100644 docs/installations/build-from-source.md
 delete mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md

diff --git a/docs/installations/build-from-source.md b/docs/installations/build-from-source.md
new file mode 100644
index 00000000..91152627
--- /dev/null
+++ b/docs/installations/build-from-source.md
@@ -0,0 +1,19 @@
+Build From Source
+=================
+
+## GNU Linux
+
+To build OpenMS from source on a GNU Linux machine, follow the build instructions for [Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_linux.html).
+
+Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
+GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
+
+
+## macOS
+
+To build OpenMS from source on a macOS machine, follow the build instructions for [macOS](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_mac.html).
+
+
+## Windows
+
+To build OpenMS from source on a Windows machine, follow the build instructions for [Windows](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_win.html).
diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index cc76cabe..dffa9f1e 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -115,10 +115,3 @@ docker pull openms/library
 docker pull openms/executables
 docker pull openms/pyopenms
 ```
-
-## Build OpenMS from source
-
-To build OpenMS from source, follow the build instructions for [Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_linux.html).
-
-Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
-GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 8abfd65e..7afcdc7c 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -41,11 +41,6 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 Follow the [instructions](installation-on-gnu-linux.md#install-via-conda) .
 
-
-## Build OpenMS from source
-
-To build OpenMS from source, follow the build instructions for [macOS](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_mac.html).
-
 ## Known Issues
 
 1. OpenMS software landing in quarantine since macOS Catalina after installation of the `.dmg`.
diff --git a/docs/installations/installation-on-windows.md b/docs/installations/installation-on-windows.md
index 0767164c..a9abf508 100644
--- a/docs/installations/installation-on-windows.md
+++ b/docs/installations/installation-on-windows.md
@@ -14,10 +14,6 @@ The windows binary version works with most versions of windows from Win7 to Win1
   still work but are untested).
 ```
 
-## Build OpenMS from source
-
-To build OpenMS from source, follow the build instructions for [Windows](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_win.html).
-
 ## Known issues
 
 1. During installation, an error message pops up, saying:
diff --git a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
index 7942ba09..5f4e4579 100644
--- a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
+++ b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
@@ -11,7 +11,7 @@ Before you choose one of the above options, there are few concepts that need to
 
 ## File formats
 
-OpenMS only accepts files in the following formats:
+OpenMS only accepts files in certain formats, including but not limited to:
 
 - **mzML**: The HUPO-PSI standard format for mass spectrometry data.
 - **featureXML**: The OpenMS format for quantitation results.
@@ -64,3 +64,5 @@ FeatureXML files can be created from mzML files using OpenMS’s feature detecti
 A consensus feature is a special type of LC-MS feature that is quantified across multiple experiments. A consensus feature is formed by linking or grouping features with similar mass-to-charge ratios and intensities from various experiment runs. Each consensus feature references the features used to form the consensus feature.
 
 Similar to a feature map, a consensus map is a container for consensus features. One consensus map can contain many consensus features.
+
+ConsensusXML files can be created from featureXML files using OpenMS's feature grouping algorithms.
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
index b19a115b..4097cdc3 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
@@ -1,9 +1,6 @@
 File Handling
 =============
 
-File Handling
-============
-
 ## General information about peak and feature maps
 
 For general information about a peak or feature map, use the **FileInfo** tool.
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md
deleted file mode 100644
index eeb1dd78..00000000
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md
+++ /dev/null
@@ -1,19 +0,0 @@
-Graphical Tools
-===============
-
-OpenMS provides a suite of graphical applications, designed for users who want easy access to TOPP tools. These applications include:
-- [INIFileEditor](graphical-topp-tools/ini-file-editor.md)
-
-  A GUI application used to edit INI files. INI files are files with the extension .ini and are a common input file for mass spectrometry data.
-- TOPP shell
-
-  A Command Line Interface (CLI) that provides easy access to tools. Users don’t need to use TOPP shell; instead, they can configure their own CLI to directly use TOPP tools.
-- [TOPPView](graphical-topp-tools/toppview.md)
-
-  A GUI application used to inspect, visualize and compare mass spectrometry data. Read more in-depth documentation about TOPPView.
-- [TOPPAS (deprecated)](graphical-topp-tools/toppas.md)
-
-  A GUI application used to apply multiple tools sequentially on mass spectrometry data. Applying multiple tools in a sequence is referred to as a workflow or a pipeline. OpenMS no longer supports TOPPAS and instead recommends the use of [KNIME](https://www.knime.com/), for which we provide a community plugin.
-- [SwathWizard](graphical-topp-tools/swathwizard.md)
-
-  An application for SWATH analysis. SwathWizard is used to analyze DIA swath data.
diff --git a/docs/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md
index eee3e1d0..379abc74 100644
--- a/docs/openms-applications-and-tools/visualize-with-openms.md
+++ b/docs/openms-applications-and-tools/visualize-with-openms.md
@@ -29,11 +29,7 @@ Components include:
 - **Log window** to view textual output of applying TOPP tools to data.
 - **Views windows** that show tabulated information about the dataset.
 
-## Getting Started
-
-The following section details how to perform basic tasks in TOPPView.
-
-### Import a file
+## Import a file
 
 To import data into TOPPView:
 
@@ -51,6 +47,10 @@ To import data into TOPPView:
 
 You should be able to see your data in the **Viewer**.
 
+## Process data in TOPPView
+
+The following section details how to apply TOPP tools and filter data in TOPPView.
+
 ### Apply TOPP tool
 
 OpenMS provides a number of TOPP tools that can be applied to your data.

From b8698b017453ceefa52b39ba774081ab8d482740 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 14:32:44 +0930
Subject: [PATCH 035/183] restructured folders

---
 .../build-openms-from-source.md               | 21 ++++++-
 docs/installations/build-from-source.md       | 19 ------
 .../topp-tools/introduction-to-topp.md        |  2 +-
 .../topp-tools/types-of-topp-tools.md         | 20 +++++--
 .../types-of-topp-tools}/calibration.md       |  0
 .../feature-detection-on-centroided-data.md   |  0
 .../types-of-topp-tools}/feature-detection.md |  0
 .../types-of-topp-tools}/feature-grouping.md  |  0
 .../peptide-property-prediction.md            |  0
 .../types-of-topp-tools}/picking-peaks.md     |  0
 .../protein-and-peptide-identification.md     |  2 -
 .../types-of-topp-tools}/quality-control.md   |  0
 .../types-of-topp-tools/quantitation.md       |  2 -
 .../signal-processing-and-preprocessing.md    |  2 -
 .../utils-tools.md                            | 19 ++++--
 .../utils-tools/introduction-to-utils.md      |  2 -
 .../utils-tools/key-concepts-utils.md         |  2 -
 .../utils-tools/types-of-utils-tools.md       | 17 ------
 .../visualize-with-openms.md                  |  3 +
 .../data-analysis-in-toppview.md              |  0
 .../data-editing-in-toppview.md               |  0
 .../display-modes-and-view-options.md         |  0
 docs/topp-command-line-tools/file-handling.md | 58 -------------------
 docs/topp-command-line-tools/map-alignment.md | 21 -------
 24 files changed, 50 insertions(+), 140 deletions(-)
 delete mode 100644 docs/installations/build-from-source.md
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/calibration.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/feature-detection-on-centroided-data.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/feature-detection.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/feature-grouping.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/peptide-property-prediction.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/picking-peaks.md (100%)
 delete mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
 rename docs/{topp-command-line-tools => openms-applications-and-tools/topp-tools/types-of-topp-tools}/quality-control.md (100%)
 delete mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
 delete mode 100644 docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
 delete mode 100644 docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
 delete mode 100644 docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
 delete mode 100644 docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
 rename docs/{topp-command-line-tools => openms-applications-and-tools/visualize-with-openms}/data-analysis-in-toppview.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/visualize-with-openms}/data-editing-in-toppview.md (100%)
 rename docs/{topp-command-line-tools => openms-applications-and-tools/visualize-with-openms}/display-modes-and-view-options.md (100%)
 delete mode 100644 docs/topp-command-line-tools/file-handling.md
 delete mode 100644 docs/topp-command-line-tools/map-alignment.md

diff --git a/docs/develop-with-openms/build-openms-from-source.md b/docs/develop-with-openms/build-openms-from-source.md
index 83b89946..91152627 100644
--- a/docs/develop-with-openms/build-openms-from-source.md
+++ b/docs/develop-with-openms/build-openms-from-source.md
@@ -1,2 +1,19 @@
-Build OpenMS from Source
-========================
+Build From Source
+=================
+
+## GNU Linux
+
+To build OpenMS from source on a GNU Linux machine, follow the build instructions for [Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_linux.html).
+
+Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
+GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
+
+
+## macOS
+
+To build OpenMS from source on a macOS machine, follow the build instructions for [macOS](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_mac.html).
+
+
+## Windows
+
+To build OpenMS from source on a Windows machine, follow the build instructions for [Windows](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_win.html).
diff --git a/docs/installations/build-from-source.md b/docs/installations/build-from-source.md
deleted file mode 100644
index 91152627..00000000
--- a/docs/installations/build-from-source.md
+++ /dev/null
@@ -1,19 +0,0 @@
-Build From Source
-=================
-
-## GNU Linux
-
-To build OpenMS from source on a GNU Linux machine, follow the build instructions for [Linux](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_linux.html).
-
-Dockerfiles to build different kind of images (corresponding to build instructions, e.g. on ArchLinux) can be found on
-GitHub in [OpenMS/dockerfiles](https://github.com/OpenMS/dockerfiles) repository.
-
-
-## macOS
-
-To build OpenMS from source on a macOS machine, follow the build instructions for [macOS](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_mac.html).
-
-
-## Windows
-
-To build OpenMS from source on a Windows machine, follow the build instructions for [Windows](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/install_win.html).
diff --git a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
index 5f4e4579..33e416ad 100644
--- a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
+++ b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
@@ -20,7 +20,7 @@ OpenMS only accepts files in certain formats, including but not limited to:
 
 Documented schemas of the OpenMS formats can be found [here](https://github.com/OpenMS/OpenMS/tree/develop/share/OpenMS/SCHEMAS).
 
-If your data is not in the above formats, you may need to use one of a file conversion TOPP tool.
+If your data is not in the above formats, you may need to use a file conversion TOPP tool.
 
 ## TOPP INI files
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
index a5e8b188..295ed4e3 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -13,38 +13,46 @@ The following tools are offered:
 
 - **File handling**
 
-  TOPP file handling tools are largely used to extract or merge data.
+  TOPP file handling tools are largely used to extract or merge data. For more information, view the [File handling](types-of-topp-tools/file-handling.md).
 
 - **Centroiding**
 
-  The conversion of the "raw" ion count data acquired by the machine into peak lists for further processing is usually called peak picking or centroiding. The choice of the algorithm should mainly depend on the resolution of the data. OpenMS provides different algorithms for centroiding depending on the resolution of the data.
+  The conversion of the "raw" ion count data acquired by the machine into peak lists for further processing is usually called peak picking or centroiding. The choice of the algorithm should mainly depend on the resolution of the data. OpenMS provides different algorithms for centroiding depending on the resolution of the data. For more information, view the [Picking peaks](types-of-topp-tools/picking-peaks.md) section.
+
 - **Spectrum processing**
 
   A number of spectrum processing tools are available. These include peak filtering and peak normalization tools, as well as other miscellaneous tools.
 
 - **Mass correction and calibration**
 
-  To ensure that your data is sound, OpenMS have provided a number of mass correction and calibration tools. The types of tools used will depend on the type of equipment you have employed.
+  To ensure that your data is sound, OpenMS have provided a number of mass correction and calibration tools. The types of tools used will depend on the type of equipment you have employed. For more information, view the [Calibration](types-of-topp-tools/calibration.md) section.
+
 - **Spectrum clustering**
 
   Spectrum clustering is the grouping of spectra that have many peaks in common. OpenMS provides tools for spectrum clustering to identify molecules in large datasets more efficiently.
 
 - **Map alignment**
 
-  When looking to identify molecules, it is common to run multiple experiments, where each experiment produces a set of data. In OpenMS, every set of data is represented by a feature map. Before combining feature maps to create a consensus map, it is advised to use OpenMS’s map alignment tools so that all your datasets are comparable and based on a common retention time axis.
+  When looking to identify molecules, it is common to run multiple experiments, where each experiment produces a set of data. In OpenMS, every set of data is represented by a feature map. Before combining feature maps to create a consensus map, it is advised to use OpenMS’s map alignment tools so that all your datasets are comparable and based on a common retention time axis. For more information, view the [Map alignment](types-of-topp-tools/map-alignment.md) section.
+
 - **Feature linking**
 
-  OpenMS provides a number of algorithms for feature grouping or linking.
+  OpenMS provides a number of algorithms for feature grouping or linking. For more information, view the [Feature grouping](types-of-topp-tools/feature-grouping.md) section.
 - **Quantitation**
 
-  A number of tools are available that allow for the identification and quantification of features. The tools you use will depend on the type of mass spectrometry experiment you have set up, and the type of molecules you wish to identify.
+  A number of tools are available that allow for the identification and quantification of features. The tools you use will depend on the type of mass spectrometry experiment you have set up, and the type of molecules you wish to identify. For more information, view the [Feature detection](types-of-topp-tools/feature-detection.md) and [Feature detection on centroided data](types-of-topp-tools/feature-detection-on-centroided-data.md) sections.
+  
 - **Protein/Peptide identification**
 - **Protein/Peptide processing**
 - **Targeted experiments and OpenSWATH**
 - **Peptide property prediction**
+
+  For more information, view the [Peptide property prediction](types-of-topp-tools/peptide-property-prediction.md) section.
 - **Cross-linking**
 
   Cross-linking is a technique where substances are chemically treated to create covalent bonds between different molecules. The strength of the covalent bonds can be quantified to indicate the proximity of certain molecules within a 3D structure.
 - **Quality control**
 
+  OpenMS provides tools to measure the quality of LC-MS data. For more information, view the [Quality control](types-of-topp-tools/quality-control.md) section.
+
 For the full list of TOPP tools, visit the [API website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.8.0/html/TOPP_documentation.html).
diff --git a/docs/topp-command-line-tools/calibration.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md
similarity index 100%
rename from docs/topp-command-line-tools/calibration.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md
diff --git a/docs/topp-command-line-tools/feature-detection-on-centroided-data.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
similarity index 100%
rename from docs/topp-command-line-tools/feature-detection-on-centroided-data.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
diff --git a/docs/topp-command-line-tools/feature-detection.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md
similarity index 100%
rename from docs/topp-command-line-tools/feature-detection.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md
diff --git a/docs/topp-command-line-tools/feature-grouping.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
similarity index 100%
rename from docs/topp-command-line-tools/feature-grouping.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
diff --git a/docs/topp-command-line-tools/peptide-property-prediction.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
similarity index 100%
rename from docs/topp-command-line-tools/peptide-property-prediction.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
diff --git a/docs/topp-command-line-tools/picking-peaks.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
similarity index 100%
rename from docs/topp-command-line-tools/picking-peaks.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
deleted file mode 100644
index 71d60818..00000000
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Protein and Peptide Identification
-==================================
diff --git a/docs/topp-command-line-tools/quality-control.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
similarity index 100%
rename from docs/topp-command-line-tools/quality-control.md
rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
deleted file mode 100644
index aacd5212..00000000
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Quantitation
-============
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
deleted file mode 100644
index bb58b12d..00000000
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Signal Processing and Preprocessing
-===================================
diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md
index 4bd48f03..e9d0ece6 100644
--- a/docs/openms-applications-and-tools/utils-tools.md
+++ b/docs/openms-applications-and-tools/utils-tools.md
@@ -1,10 +1,17 @@
 Utils Tools
 ===========
 
-```{toctree}
-:maxdepth: 1
+There are also a number of tools in the beta stage called UTILS. They include but are not limited to:
 
-utils-tools/introduction-to-utils.md
-utils-tools/key-concepts-utils.md
-utils-tools/types-of-utils-tools.md
-```
+- Signal processing and preprocessing
+- File handling
+- Algorithm evaluation
+- Protein/peptide identification
+- Cross-linking
+- Quantitation
+- Metabolite identification
+- Targeted experiments and OpenSWATH
+- RNA
+- Quality control
+
+For the full list of UTILS tools, visit the [API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html) website.
diff --git a/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md b/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
deleted file mode 100644
index c19205ac..00000000
--- a/docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Introduction to UTILS
-=====================
diff --git a/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md b/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
deleted file mode 100644
index 6126fa8b..00000000
--- a/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md
+++ /dev/null
@@ -1,2 +0,0 @@
-Key Concepts (Utils)
-====================
diff --git a/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md b/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
deleted file mode 100644
index 1f2999f0..00000000
--- a/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md
+++ /dev/null
@@ -1,17 +0,0 @@
-Types of UTILS Tools
-====================
-
-There are also a number of tools in the beta stage called UTILS. They include but are not limited to:
-
-- Signal processing and preprocessing
-- File handling
-- Algorithm evaluation
-- Protein/peptide identification
-- Cross-linking
-- Quantitation
-- Metabolite identification
-- Targeted experiments and OpenSWATH
-- RNA
-- Quality control
-
-For the full list of UTILS tools, visit the [API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html) website.
diff --git a/docs/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md
index 379abc74..8670aca1 100644
--- a/docs/openms-applications-and-tools/visualize-with-openms.md
+++ b/docs/openms-applications-and-tools/visualize-with-openms.md
@@ -115,5 +115,8 @@ You might want to check out the following topics:
 :maxdepth: 1
 
 visualize-with-openms/views-in-toppview.md
+visualize-with-openms/display-modes-and-view-options.md
+visualize-with-openms/data-analysis-in-toppview.md
+visualize-with-openms/data-editing-in-toppview.md
 visualize-with-openms/hotkeys-table.md
 ```
diff --git a/docs/topp-command-line-tools/data-analysis-in-toppview.md b/docs/openms-applications-and-tools/visualize-with-openms/data-analysis-in-toppview.md
similarity index 100%
rename from docs/topp-command-line-tools/data-analysis-in-toppview.md
rename to docs/openms-applications-and-tools/visualize-with-openms/data-analysis-in-toppview.md
diff --git a/docs/topp-command-line-tools/data-editing-in-toppview.md b/docs/openms-applications-and-tools/visualize-with-openms/data-editing-in-toppview.md
similarity index 100%
rename from docs/topp-command-line-tools/data-editing-in-toppview.md
rename to docs/openms-applications-and-tools/visualize-with-openms/data-editing-in-toppview.md
diff --git a/docs/topp-command-line-tools/display-modes-and-view-options.md b/docs/openms-applications-and-tools/visualize-with-openms/display-modes-and-view-options.md
similarity index 100%
rename from docs/topp-command-line-tools/display-modes-and-view-options.md
rename to docs/openms-applications-and-tools/visualize-with-openms/display-modes-and-view-options.md
diff --git a/docs/topp-command-line-tools/file-handling.md b/docs/topp-command-line-tools/file-handling.md
deleted file mode 100644
index 9394d040..00000000
--- a/docs/topp-command-line-tools/file-handling.md
+++ /dev/null
@@ -1,58 +0,0 @@
-File Handling
-============
-
-## General information about peak and feature maps
-
-For general information about a peak or feature map, use the **FileInfo** tool.
-
-- It can print RT, m/z and intensity ranges, the overall number of peaks, and the distribution of MS levels.
-- It can print a statistical summary of intensities.
-- It can print some meta information.
-- It can validate XML files against their schema.
-- It can check for corrupt data in peak files See the `FileInfo –help` for details.
-
-## Problems with input files
-
-If you are experiencing problems while processing an XML file, check if the file does validate against the XML schema:
-
-`FileInfo -v -in infile.mzML`
-
-Validation is available for several file formats including mzML, mzData, mzXML, featureXML and idXML.
-
-Another frequently-occurring problem is corrupt data. You can check for corrupt data in peak files with `FileInfo` as well:
-
-`FileInfo -c -in infile.mzML`
-
-## Converting your files to mzML
-
-The TOPP tools work only on the HUPO-PSI `mzML` format. If you need to convert *mzData*, *mzXML* or *ANDI/MS* data to
-*mzML*, use the FileConverter, e.g.
-
-`FileConverter -in infile.mzXML -out outfile.mzML`
-
-For format names as file extension, the tool derives the format from the extension. For other extensions, the file
-formats of the input and output file can be given explicitly.
-
-## Converting between DTA and mzML
-
-Sequest DTA files can be extracted from a mzML file using the `DTAExtractor`:
-
-`DTAExtractor -in infile.mzML -out outfile`
-
-The retention time of a scan, the precursor mass-to-charge ratio (for MS/MS scans) and the file extension are appended
-to the output file name.
-
-To combine several files (e.g. DTA files) to an `mzML` file use the `FileMerger`:
-
-`FileMerger -in infile_list.txt -out outfile.mzML`
-
-The retention times of the scans can be generated, taken from the `infile_list.txt` or can be extracted from the DTA
-file names. See the FileMerger documentation for details.
-
-## Extracting part of the data from a file
-
-To extract part of the data from an `mzML` file, use the `FileFilter` tool. It allows filtering for RT, `m/z` and
-intensity range or for MS level. To extract the MS/MS scans between retention time `100` and `1500`, use the following
-command:
-
-`FileFilter -in infile.mzML -levels 2 -rt 100:1500 -out outfile.mzML`
diff --git a/docs/topp-command-line-tools/map-alignment.md b/docs/topp-command-line-tools/map-alignment.md
deleted file mode 100644
index c88dc781..00000000
--- a/docs/topp-command-line-tools/map-alignment.md
+++ /dev/null
@@ -1,21 +0,0 @@
-Map Alignment
-============
-
-## Map alignment
-
-The goal of map alignment is to transform different HPLC-MS maps (or derived maps) to a common retention time axis. It
-corrects for shifted and scaled retention times, which may result from changes of the chromatography.
-
-The different **MapAligner** tools take `n` input maps, de-warp them and store the `n` de-warped maps. The following
-image shows the general procedure:
-
-![TOPP Alignment](../../images/tutorials/topp/TOPP_alignment.png)
-
-There are different map alignment tools available. The following table gives a rough overview of them:
-
-| Tool | Applicable To | Description |
-|-------------|---------------|-------------|
-| `MapAlignerPoseClustering` | feature maps, peak maps | This algorithm does a star-wise alignment of the input data. The center of the star is the map with most data points. All other maps are then aligned to the center map by estimating a linear transformation (shift and scaling) of retention times. The transformation is estimated using a pose clustering approach as described in doi:10.1093/bioinformatics/btm209 |
-| `MapAlignerIdentification` | feature maps, consensus maps, identifications | This algorithm utilizes peptide identifications, and is thus applicable to files containing peptide IDs (idXML, annotated featureXML/consensusXML). It finds peptide sequences that different input files have in common and uses them as points of correspondence. From the retention times of these peptides, transformations are computed that convert each file to a consensus time scale. |
-| `MapAlignerSpectrum` | peak maps | This *experimental* algorithm uses a dynamic-programming approach based on spectrum similarity for the alignment. The resulting retention time mapping of dynamic-programming is then smoothed by fitting a spline to the retention time pairs. |
-| `MapRTTransformer` | peak maps, feature maps, consensus maps, identifications | This algorithm merely *applies* a set of transformations that are read from files (in TransformationXML format). These transformations might have been generated by a previous invocation of a MapAligner tool. For example, compute a transformation based on identifications and then apply it to the features or raw data. The transformation file format is not very complicated, so it is relatively easy to write (or generate) the transformation files |

From d0fe98e1fff169b55e740f9c84cd6d2272257c6f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 14:45:35 +0930
Subject: [PATCH 036/183] remove redundant files and add proteomicslfq.md file
 to main suite

---
 .../topp-tools/types-of-topp-tools.md         |  10 +-
 .../utils-tools.md                            |   4 +-
 .../topp-and-utils/adding-new-tool-to-topp.md | 100 ------------------
 docs/topp-and-utils/proteomicslfq.md          |   1 -
 docs/topp-and-utils/topp-and-utils.md         |  44 --------
 5 files changed, 5 insertions(+), 154 deletions(-)
 delete mode 100644 docs/topp-and-utils/adding-new-tool-to-topp.md
 delete mode 100644 docs/topp-and-utils/topp-and-utils.md

diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
index 295ed4e3..1e2933e0 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md
@@ -5,11 +5,7 @@ The following tools are offered:
 
 - **File conversion**
 
-  TOPP file conversion tools can be used to convert files into a supported format. Supported formats include:
-  - mzML
-  - featureXML
-  - consensusXML
-  - idXML
+  TOPP file conversion tools can be used to convert files into a supported format.
 
 - **File handling**
 
@@ -41,7 +37,7 @@ The following tools are offered:
 - **Quantitation**
 
   A number of tools are available that allow for the identification and quantification of features. The tools you use will depend on the type of mass spectrometry experiment you have set up, and the type of molecules you wish to identify. For more information, view the [Feature detection](types-of-topp-tools/feature-detection.md) and [Feature detection on centroided data](types-of-topp-tools/feature-detection-on-centroided-data.md) sections.
-  
+
 - **Protein/Peptide identification**
 - **Protein/Peptide processing**
 - **Targeted experiments and OpenSWATH**
@@ -55,4 +51,4 @@ The following tools are offered:
 
   OpenMS provides tools to measure the quality of LC-MS data. For more information, view the [Quality control](types-of-topp-tools/quality-control.md) section.
 
-For the full list of TOPP tools, visit the [API website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.8.0/html/TOPP_documentation.html).
+For the full list of TOPP tools, visit the [API reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html) website.
diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md
index e9d0ece6..b6794393 100644
--- a/docs/openms-applications-and-tools/utils-tools.md
+++ b/docs/openms-applications-and-tools/utils-tools.md
@@ -1,4 +1,4 @@
-Utils Tools
+UTILS Tools
 ===========
 
 There are also a number of tools in the beta stage called UTILS. They include but are not limited to:
@@ -14,4 +14,4 @@ There are also a number of tools in the beta stage called UTILS. They include bu
 - RNA
 - Quality control
 
-For the full list of UTILS tools, visit the [API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html) website.
+Additional information for the [ProteomicsLFQ](../topp-and-utils/proteomicslfq.md) Quantitation UTILS tool is provided. For the full list of UTILS tools, visit the [API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html) website.
diff --git a/docs/topp-and-utils/adding-new-tool-to-topp.md b/docs/topp-and-utils/adding-new-tool-to-topp.md
deleted file mode 100644
index 36b9082c..00000000
--- a/docs/topp-and-utils/adding-new-tool-to-topp.md
+++ /dev/null
@@ -1,100 +0,0 @@
-Adding New Tool to The TOPP suite
-=====================================
-
-## The OpenMS pipeline (TOPP)
-
-Any tool that is written with the OpenMS library can easily be made into a TOPP tool by simply using the OpenMS command
-line parser which is able to parse ParamXML, a powerful XML based description of the tool. Hence most analysis algorithms
-in OpenMS are available as a stand-alone tool which can be called on the command line or integrated into workflow engines
-via the CTD mechanism. A current list of TOPP tools can be found in [the documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_documentation.html).
-
-## What do I have to do to add a new TOPP tool?
-
-The recommended way is to inherit from the class TOPPBase as in existing TOPP tools (sources available in /src/topp/). This will add command line parsing functionality to your tool as described in the TOPP section of this page.
-
-- Add the code to `src/topp/` and register it in `src/topp/executables.cmake`
-- Add your tool (with the correct category) to `getTOPPToolList()` in `src/openms/source/APPLICATIONS/ToolHandler.cpp`.
-  This creates a doxygen page with the `–help` output of the tool (using `TOPPDocumenter`). This page must be included
-  at the end of the doxygen documentation of your tool (see other tools for an example).
-- Add it to the TOPP docu page (in `doc/doxygen/public/TOPP.doxygen`)
-- Add the name to `src/topp/executables.cmake`
-- Write a TOPP test (add it to `src/tests/topp/CMakeLists.txt`)
-
-```{warning}
-Handle any kind of input files to your TOPP tool via command line flags and use the `${DATA_DIR_TOPP}` prefix. Use
-ini-files to specify output-files, but not input-files. Doing otherwise will break out-of-source builds.
-```
-
-```{hint}
-add `-test` to the call of your TOPP tool and also create the expected output that you put in `src/tests/topp` with that
-flag active. The flag ensures that UniqueId's,  dates etc are equal no matter where and when the tool is run.
-```
-
-## What do I have to do to add a new UTILS tool?
-
-- Add the code to `src/utils/` and register it in `src/utils/executables.cmake`.
-- Add your tool to `getUtilList()` in `src/openms/source/APPLICATIONS/ToolHandler.cpp`. This creates a doxygen page with
-  the `–help` output of the tool (using `TOPPDocumenter`). This page must be included at the end of the doxygen
-  documentation of your tool (see other tools for an example).
-- Add it to the UTILS docu page (in `doc/doxygen/public/UTILS.doxygen`)
-- Write a test (this is optional for UTILS). See TOPP tools above and add the test to the bottom of `src/tests/topp/CMakeLists.txt`.
-
-## I want to implement a new file adapter. What is to be done?
-
-First, add a file adapter class to the `include/OpenMS/FORMAT/` and `source/FORMAT/` folders. The file adapter should
-implement a default constructor, a load method and a store method. Make sure your code conforms to the OpenMS Coding
-conventions. For automatic file type recognition, you need to
-
-- register your new file type at the Type enum in `/include/OpenMS/FORMAT/FileTypes.h`,
-- flag the file type as supported in the isSupported method of `/source/FORMAT/FileHandler.C`
-- register the file extension in the getTypeByFileName method of `/source/FORMAT/FileHandler.C`
-
-If the new file is a peak or feature file format you should also add it to loadExperiment or loadFeatures, respectively,
-of the FileHandler class. To add the file format to the TOPPView open dialog, you have to modify the file
-`/source/APPLICATIONS/TOPPViewBase.C`.
-
-- Add the file extensions to the filter_all and filter_single variables of the getFileList_ method.
-
-To add your format to TOPP applications:
-
-- add the file extension to the extensions list of the respective parameter:
-  ```
-  e.g. setValidStrings_("in_type", StringList::create("mzData,mzXML,mzML")); in FileInfo
-  ```
-
-## How to create an icon file for a TOPP tool under Windows?
-
-- Create an .ico file: first, you need some graphics program (The GIMP is recommended) think of a motive and remind
-  yourself that you have limited space. Create at least a 16x16, 32x32, 48x48 and 64x64 pixel version and save each of
-  them in a separate layer of the respective size. Do not add any larger sized layers, since Win XP will not display any
-  icon then. When saving the image as type `.ico` the GIMP will ask you for the color depth of each layer. As it is
-  recommended to have multiple color depths of each icon-size, go back to the layers and duplicate each layer twice.
-  That should give you 12 layers. Now, save the image as `.ico` (e.g. TOPPView.ico) file, giving each group of equal
-  sized layers a 32 bit (8 bit transparency), 8 bit (1 bit transparency), 4 bit (1 bit transparency) color depth.
-
-```{attention}
-Make sure to assign the higher color depth to the upper layers as Windows will not pick the highest possible color
-otherwise.
-```
-
-- Create a resource file: Create a text file named `.rc` (e.g. TOPPView.rc) Insert the following line: 101 ICON
-  "TOPPView.ico" , replacing TOPPView with your binary name. Put both files in `OpenMS/source/APPLICATIONS/TOPP/`
-  (similar files for other TOPP tools already present). Re-run cmake and re-link your TOPP tool. 
-
-Voila. You should have an iconized TOPP tool.
-
-## Develop your Tool in an external project using OpenMS
-
-To include the OpenMS library in one of your projects, we recommend to have a look at a small emulated external project
-in our repository. We strongly suggest to use CMake for building your project together with OpenMS to  make use of the
-macros and environment information generated during the build of the OpenMS library.
-
-## The Common Tool Description (CTD)
-
-The CTD is a format developed from the OpenMS team to allow the user to use TOPP tools also in other workflow engines.
-Each tool can output a CTD description of itself (the XML scheme for the CTD can be found here), which can then be used
-by a node generator program to generate nodes for different workflow engines. The CTD mechanism is shared by OpenMS with
-other mature libraries like SeqAn and BALL. An example for a node generation program are the Generic KNIME Nodes. The
-most complete description on how to generate your own Generic KNIME Nodes based on a CTD (e.g. from your freshly
-developed command line tool), can be found on the SeqAn documentation. We are working on a tutorial specifically
-tailored to OpenMS.
diff --git a/docs/topp-and-utils/proteomicslfq.md b/docs/topp-and-utils/proteomicslfq.md
index 55bd1122..80394fa0 100644
--- a/docs/topp-and-utils/proteomicslfq.md
+++ b/docs/topp-and-utils/proteomicslfq.md
@@ -1,7 +1,6 @@
 ProteomicsLFQ
 =============
 
-
 ProteomicsLFQ performs label-free quantification of peptides and proteins.
 
 ## Input
diff --git a/docs/topp-and-utils/topp-and-utils.md b/docs/topp-and-utils/topp-and-utils.md
deleted file mode 100644
index 23f0d78e..00000000
--- a/docs/topp-and-utils/topp-and-utils.md
+++ /dev/null
@@ -1,44 +0,0 @@
-TOPP
-====
-
-**TOPP - The OpenMS Proteomics Pipeline** is a pipeline for the analysis of HPLC-MS data. It consists of several small
-applications that can be chained to create analysis pipelines tailored for a specific problem.
-
-The TOPP tools are divided into several subgroups, like graphical tools, file handling, signal processing and
-preprocessing, quantitation, map alignment, protein/peptide identification, protein/peptide processing, targeted
-experiments and OpenSWATH, peptide property prediction, cross-linking, quality-control, among a few.
-
-Few of the graphical tools are explained below:
-
-```{toctree}
-:maxdepth: 1
-
-toppview
-toppas
-ini-file-editor
-swathwizard
-```
-
-For advanced documentation on every TOPP tool, see the [OpenMS TOPP API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html).
-
-UTILS
-=====
-
-Besides {term}`TOPP`, OpenMS offers range of other tools. They are not included in {term}`TOPP` as they are not part of
-typical analysis pipelines. A set of command line utilities, similar to {term}`TOPP tools`, mostly used during pipeline
-construction or parameter optimization.
-
-
-```{seealso}
-
-[UTILS documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html)
-
-```
-
-Let's explore one such utitliy tool:
-
-```{toctree}
-:maxdepth: 1
-
-proteomicslfq
-```

From 1b0983f5b90bfe444925d9d21a04925c2cae896f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 14:46:16 +0930
Subject: [PATCH 037/183] added a message on the developer tutorial saying it
 is under construction

---
 docs/develop-with-openms/developer-tutorial.md | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/docs/develop-with-openms/developer-tutorial.md b/docs/develop-with-openms/developer-tutorial.md
index df47ade2..783425a7 100644
--- a/docs/develop-with-openms/developer-tutorial.md
+++ b/docs/develop-with-openms/developer-tutorial.md
@@ -1,2 +1,4 @@
 Developer Tutorial
 ==================
+
+This page is under construction.

From 18f29029e0108d55f84e64ac54692ec4faf88ac3 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 14:54:49 +0930
Subject: [PATCH 038/183] removed TOPPAS tutorial and OMSSA references

---
 docs/downloads.md                             |   1 -
 docs/index.rst                                |   3 +-
 .../peptide-property-prediction.md            |   2 +-
 docs/quick-reference/glossary.md              |   4 -
 .../consensus-peptide-identification.md       |   6 +-
 docs/tutorials/TOPPAS/TOPPAS-tutorial.md      |  19 --
 docs/tutorials/TOPPAS/examples.md             |  83 ---------
 docs/tutorials/TOPPAS/general-introduction.md |  20 ---
 docs/tutorials/TOPPAS/user-interface.md       | 166 ------------------
 9 files changed, 5 insertions(+), 299 deletions(-)
 delete mode 100644 docs/tutorials/TOPPAS/TOPPAS-tutorial.md
 delete mode 100644 docs/tutorials/TOPPAS/examples.md
 delete mode 100644 docs/tutorials/TOPPAS/general-introduction.md
 delete mode 100644 docs/tutorials/TOPPAS/user-interface.md

diff --git a/docs/downloads.md b/docs/downloads.md
index 647f8de7..70f94f64 100644
--- a/docs/downloads.md
+++ b/docs/downloads.md
@@ -13,7 +13,6 @@
 | Workflow | Description | Download Link |
 |----------|-------------|---------------|
 |`ProteomicsLFQ_tool_and_MSstats_postprocessing` | Label-free identification and quantification using the comet search engine, the ProteomicsLFQ tool and statistical down-stream processing using MSstats. Compared to the other proteomics LFQ workflows, it is less complex as it combines quantification and inference steps in a single ProtemicLFQ tool. | [Download](https://github.com/OpenMS/Tutorials/blob/master/Workflows/ProteomicsLFQ_tool_and_MSstats_postprocessing.knwf?raw=true) |
-|`basic_peptide_identification` | Label-free identification using the omssa search engine. | [Download](https://github.com/OpenMS/Tutorials/blob/master/Workflows/basic_peptide_identification.knwf?raw=true) |
 |`DIAMetAlyzer` | Metabolomics assay library construction with decoy generation from DDA data and targeted DIA analysis using OpenSWATH and pyprophet for statistical validation. | [Download](https://github.com/OpenMS/Tutorials/blob/master/Workflows/DIAMetAlyzer.knwf?raw=true) |
 |`Identification_quantification_with_inference_isobaric_epifany_MSstatsTMT` | Identification and quantification for isobaric experiments using MSGFPlus as search engine, epifany for inference and MSstatsTMT for statistical down-stream analysis. | [Download](https://github.com/OpenMS/Tutorials/blob/master/Workflows/Identification_quantification_with_inference_isobaric_epifany_MSstatsTMT.knwf?raw=true) |
 |`labelfree_with_protein_quantification` | Label-free with protein quantification steps implemented using individual OpenMS tools | [Download](https://github.com/OpenMS/Tutorials/blob/master/Workflows/labelfree_with_protein_quantification.knwf?raw=true) |
diff --git a/docs/index.rst b/docs/index.rst
index 04bb6241..b43d3d69 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -15,8 +15,7 @@ OpenMS offers analyses for various quantitation protocols, including label-free
 quantitation, :term:`SILAC`, :term:`iTRAQ`, :term:`TMT`, :term:`SRM`, :term:`SWATH`, etc.
 
 It provides built-in algorithms for de-novo identification and database search,
-as well as adapters to other state-of-the art tools like X!Tandem, :term:`Mascot`,
-OMSSA, etc. It supports easy integration of OpenMS built tools into workflow
+as well as adapters to other state-of-the art tools like X!Tandem, :term:`Mascot`, etc. It supports easy integration of OpenMS built tools into workflow
 engines like :term:`KNIME`, Galaxy, WS-Pgrade, and :term:`TOPPAS` via the :term:`TOPP tools` concept and
 a unified parameter handling via a 'common tool description' (CTD) scheme.
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
index c46ec173..7895522b 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
@@ -13,7 +13,7 @@ The predicted retention time can be used in `IDFilter` to filter out false ident
 identification runs:
 
 1. Align the data using MapAligner.
-2. Use the various identification wrappers like `MascotAdapter`, `OMSSAAdapter`, ... to get the identifications.
+2. Use the various identification wrappers like `MascotAdapter` to get the identifications.
 3. To train a model using `RTModel` use `IDFilter` for one of the runs to get the high scoring identifications (40 to 200
    distinct peptides should be enough).
 4. Use `RTModel` as described in the documentation to train a model for these spectra. With this model, use `RTPredict`
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index cabd225c..58876f39 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -135,10 +135,6 @@ ProteoWizard
   ProteoWizard is a set of open-source, cross-platform tools and libraries for proteomics data analyses. It provides a
   framework for unified mass spectrometry data file access and performs standard chemistry and LCMS dataset computations.
 
-OMSSA
-  The Open Mass Spectrometry Search Algorithm (OMSSA) is an efficient search engine for identifying {term}`MS/MS`
-  {term}`peptide` {term}`spectra` by searching libraries of known protein sequences.
-
 PepNovo
   PepNovo is a de novo sequencing algorithm for {term}`MS/MS` {term}`spectra`.
 
diff --git a/docs/topp-command-line-tools/consensus-peptide-identification.md b/docs/topp-command-line-tools/consensus-peptide-identification.md
index 74658911..94764bde 100644
--- a/docs/topp-command-line-tools/consensus-peptide-identification.md
+++ b/docs/topp-command-line-tools/consensus-peptide-identification.md
@@ -3,13 +3,13 @@ Consensus Peptide Identification
 
 In order to compute a consensus identification for a HPLC-MS\MS experiment use several identification engines.
 
-OpenMS offers adapters for the following commercial and free peptide identification engines: Sequest, Mascot, OMSSA,
+OpenMS offers adapters for the following commercial and free peptide identification engines: Sequest, Mascot,
 PepNovo, XTandem and Inspect. The adapters allow setting the input parameters and data for the identification engine
 and return the result in the OpenMS idXML format.
 
 In order to improve the identification accuracy, several identification engines can be used and a consensus
-identification can be calculated from the results. The image below shows an example where Mascot and OMSSA results are
-fed to the **ConsensusID** tool (ConsensusID is currently usable for Mascot, OMSSA and XTandem).
+identification can be calculated from the results. The image below shows an example where Mascot results are
+fed to the **ConsensusID** tool (ConsensusID is currently usable for Mascot and XTandem).
 
 ![TOPP Consensus ID](../../images/tutorials/topp/TOPP_consensus_id.png)
 
diff --git a/docs/tutorials/TOPPAS/TOPPAS-tutorial.md b/docs/tutorials/TOPPAS/TOPPAS-tutorial.md
deleted file mode 100644
index 123a699b..00000000
--- a/docs/tutorials/TOPPAS/TOPPAS-tutorial.md
+++ /dev/null
@@ -1,19 +0,0 @@
-TOPPAS Tutorial
-==============
-
-**TOPPAS** is a GUI tool that is used to create, edit, open, save, and run TOPP workflows. Pipelines can be created
-conveniently  in a GUI. The parameters of all involved tools can be edited within TOPPAS and are also saved as part of
-the pipeline definition in the `.toppas` file.
-
-```{important}
-Active development of TOPPAS is stopped. In near future, TOPPAS will be completely deprecated. Please migrate to using
-OpenMS KNIME integration.
-```
-
-```{toctree}
-:maxdepth: 1
-
-general-introduction
-user-interface
-examples
-```
diff --git a/docs/tutorials/TOPPAS/examples.md b/docs/tutorials/TOPPAS/examples.md
deleted file mode 100644
index ecec532d..00000000
--- a/docs/tutorials/TOPPAS/examples.md
+++ /dev/null
@@ -1,83 +0,0 @@
-Examples
-========
-
-The following sections explain the example pipelines TOPPAS comes with. Open them by selecting **File** > **Open example file**.
-All input files and parameters are already specified, so you can just hit **Pipeline** > **Run** (or press <kbd>F5</kbd>) and see what happens.
-
-## Profile data processing
-
-The file `peakpicker_tutorial.toppas` contains  a simple pipeline representing a common use case: starting with profile
-data, the noise is eliminated and the baseline is subtracted. Then, PeakPickerWavelet is used to find all peaks in the
-noise-filtered and baseline-reduced profile data. This workflow is also described in the section
-[Profile data processing](../TOPP/profile-data-processing.md). The individual steps are explained in more detail in the
-TOPPView tutorial: [Smoothing raw data](../TOPP/smoothing-raw-data.md), [Subtracting a baseline from a spectrum](../TOPP/subtracting-a-baseline-from-a-spectrum.md), and [Picking peaks](../TOPP/picking-peaks.md).
-
-![TOPPAS Example Profile Data Processing](../../images/tutorials/toppas/TOPPAS_example_profile_data_processing.png)
-
-## Identification of E. coli peptides
-
-This section describes an example identification pipeline contained in the example directory, `Ecoli_Identification.toppas`.
-The pipeline is shipped together with a reduced example mzML file containing 139 MS2 spectra from an E. coli run on an
-Orbitrap instrument as well as an E. coli target-decoy database.
-
-Use the search engine OMSSA (Geer et al., 2004) for peptide identification. Therefore, OMSSA must be installed and the
-path to the OMSSA executable (omssacl) must be set in the parameters of the OMSSAAdapter node.
-
-- Node #1 accepts mzML files containing MS2 spectra.
-- Node #2 provides the database and is set to **recycling mode** to allow the database to be reused when there is more
-  than one input file in node #1.
-- OMSSAAdapter calls OMSSA which performs the actual search.
-- PeptideIndexer annotates for each search result whether it is a target or a decoy hit.
-- FalseDiscoveryRate computes q-values for the IDs.
-- Finally, IDFilter selects only those IDs with a q-value of less than 1%.
-
-![TOPPAS Ecoli Identification](../../images/tutorials/toppas/TOPPAS_Ecoli_Identification.png)
-
-Extensions to this pipeline would be to do the annotation of the spectra with multiple search engines and combine the
-results afterwards, using the **ConsensusID** TOPP tool.
-
-The results may be exported using the **TextExporter** tool, for further analysis with different tools.
-
-## Quantitation of BSA runs
-
-The simple pipeline described in this section (`BSA_Quantitation.toppas`) can be used to quantify peptides that occur
-on different runs. The example dataset contains three different bovine serum albumin (BSA) runs. First, **FeatureFinderCentroided** is called since the dataset is centroided. The results of the feature finding are then annotated with (existing) identification results. For convenience, we provide these search results from OMSSA with peptides with an FDR of 5% in the BSA directory.
-
-![TOPPAS BSA Quantitation](../../images/tutorials/toppas/TOPPAS_BSA_Quantitation.png)
-
-Identifications are mapped to features by the **IDMapper**. The last step is performed by **FeatureLinkerUnlabeled** which links
-corresponding features. The results can be used to calculate ratios, for example. The data could also be exported to a
-text based format using the TextExporter for further processing (e.g., in Microsoft Excel).
-
-The results can be opened in TOPPView. The next figures show the results in 2D and 3D view, together with the feature
-intermediate results.
-
-```{tip}
-The intensities and retention times are slightly different between the runs. To correct for retention
-times shift, a map alignment could be done, either on the spectral data or on the feature data.
-```
-
-![TOPPAS BSA Results 2D](../../images/tutorials/toppas/TOPPAS_BSA_results_2d.png)
-
-![TOPPAS BSA Results 3D](../../images/tutorials/toppas/TOPPAS_BSA_results_3d.png)
-
-## Merger and Collect nodes
-
-The following example is trivial but demonstrates how merger and collector nodes can be used in a pipeline. Have a look
-at `merger_tutorial.toppas`:
-
-![TOPPAS Example Merger](../../images/tutorials/toppas/TOPPAS_example_merger.png)
-
-A Merger merges its incoming file lists, i.e., files of all incoming edges are appended into new
-lists (which have as many elements as the merger has incoming connections). All tools this merger has outgoing
-connections to are called with these merged lists as input files. All incoming connections should pass the same number
-of files (unless the corresponding preceding tool is in recycling mode).
-
-A collector node, on the other hand, waits for all rounds to finish before concatenating all files from all incoming
-connections into one single list. It then calls the next tool with this list of files as input. This will happen exactly
-once during the entire pipeline run.
-
-In order to track what is happening, open the example file and run it. When the pipeline execution has finished, have a
-look at all input and output files (e.g., select **Open in TOPPView** in the context menu of the input/output nodes). The
-input files are named `rt_1.mzML`, `rt_2.mzML`, ... and each contains a single spectrum with RT as indicated by the filename,
-which helps to understand which files have been merged together.
diff --git a/docs/tutorials/TOPPAS/general-introduction.md b/docs/tutorials/TOPPAS/general-introduction.md
deleted file mode 100644
index afd02cf2..00000000
--- a/docs/tutorials/TOPPAS/general-introduction.md
+++ /dev/null
@@ -1,20 +0,0 @@
-General Introduction
-====================
-
-**TOPPAS**  allows you to create, edit, open, save, and run TOPP workflows. Pipelines can be created conveniently in a
-GUI. The parameters of all involved tools can be edited within TOPPAS and are also saved as part of the pipeline
-definition in the `.toppas` file. Furthermore, **TOPPAS** interactively performs validity checks during the pipeline
-editing process and before execution (i.e., a dry run of the entire pipeline), in order to prevent the creation of
-invalid workflows. Once set up and saved, a workflow can also be run without the GUI using `ExecutePipeline -in <file>.`
-
-The following figure shows a simple example pipeline that has just been created and executed successfully:
-
-![TOPPAS Simple Example](../../images/tutorials/toppas/TOPPAS_simple_example.png)
-
-To create a new TOPPAS file, do any of the following:
-
-- Open TOPPAS without providing any existing workflow - an empty workflow will be opened automatically.
-- In a running TOPPAS program, choose: **File** > **New**.
-- Create an empty file in your file browser (explorer) with the suffix `.toppas` and double-click it (on Windows systems
-  all `.toppas` files are associated with TOPPAS automatically during installation of OpenMS, on Linux, and macOS you
-  might need to manually associate the extension).
diff --git a/docs/tutorials/TOPPAS/user-interface.md b/docs/tutorials/TOPPAS/user-interface.md
deleted file mode 100644
index d7956d03..00000000
--- a/docs/tutorials/TOPPAS/user-interface.md
+++ /dev/null
@@ -1,166 +0,0 @@
-User Interface
-=============
-
-## Introduction
-
-The following figure shows the **TOPPAS** main window and a pipeline which is just being created. The user has added
-some tools by drag and dropping them from the TOPP tool list on the left onto the central window. Additionally, the user
-has added nodes for input and output files.
-
-Next, the user has drawn some connections between the tools which determine the data flow of the pipeline. Connections
-an be drawn by first *deselecting* the desired source node (by clicking anywhere but not on another node) and then
-dragging the mouse from the source to the target node (if a *selected* node is dragged, it is moved on the canvas
-instead). When a connection is created and the source (the target) has more than one output (input) parameter, an
-input/output parameter mapping dialog shows up and lets the user select the output parameter of the source node and the
-input parameter of the target node for this data flow, shown here for the connection between PeptideIndexer and
-FalseDiscoveryRate. If the file types of the selected input and output parameters are not compatible with each other,
-**TOPPAS** will refuse to add the connection. It will also refuse to add a connection if it would create a cycle in the
-workflow, or if it just would not make sense, e.g. if its target is an input file node. The connection between the input
-file node (#1) and the OMSSAAdapter (#5) tool is painted yellow which indicates it is not ready yet, because no input
-files have been specified.
-
-![TOPPAS Edges](../../images/tutorials/toppas/TOPPAS_edges.png)
-
-The input/output mapping of connections can be changed at any time during the editing process by double-clicking an
-connections or by selecting **Edit I/O mapping** from the context menu which appears when a connection is right-clicked.
-All visible items (i.e. connections and the different kinds of nodes) have such a context menu. For a detailed list of
-the different menus and their entries, see [Menus](user-interface.md#menus).
-
-The following figure shows a possible next step: the user has double-clicked one of the tool nodes in order to configure
-its parameters. By default, the standard parameters are used for each tool. Again, this can also be done by selecting
-**Edit parameters** from the context menu of the tool.
-
-![TOPPAS Parameters](../../images/tutorials/toppas/TOPPAS_parameters.png)
-
-Once the pipeline has been set up, specify the input files before executing the pipeline. This is done by double-clicking
-an input node and selecting the desired files in the dialog that appears. Input nodes have a special mode named
-**recycling mode**, i.e., if the input node has fewer files than the following node has rounds (as it might have two incoming
-connections) then the files are recycled until all rounds are satisfied. This might be useful if one input node specifies a
-single database file (for a Search-Adapter like Mascot) and another input node has the actual MS2 experiments (which is
-usually more than one). Then the database input node would be set to `recycle` the database file, i.e. use it for every run of
-the MascotAdapter node. The input list can be recycled an arbitrary number of times, but the recycling has to be `complete`,
-i.e. the number of rounds of the downstream node have to be a multiple of the number of input files. Recycling mode can be
-activated by right-clicking the input node and selecting the according entry from the context menu. Finally, if you have input
-and output nodes at every end of your pipeline and all connections are green, select **Pipeline** > **Run** in the menu bar or
-just press <kbd>F5</kbd>.
-
-![TOPPAS Run Options](../../images/tutorials/toppas/TOPPAS_run_options.png)
-
-When asked for an output file directory `TOPPAS_out` as sub-directory, will be created. This directory will
-contain the output files. Specify the number of jobs TOPPAS is allowed to run in parallel. If a number greater than 1 is
-selected, TOPPAS will parallelize the pipeline execution in the following scenarios:
-
-- A tool has to process more than one file. In this case, multiple files can be processed in parallel.
-- The pipeline contains multiple branches that are independent of each other. In this case, multiple tools can run in
-  parallel.
-
-```{caution}
-Be careful with this setting, however, as some of the TOPP tools require large amounts of RAM (depending on the size of
-the dataset). Running too many parallel jobs on a machine with not enough memory will cause problems. Also, do not
-confuse this setting with the `threads` parameter of the individual TOPP tools: every TOPP tool has this parameter
-specifying the maximum number of threads the tool is allowed to use (although only a subset of the TOPP tools make use
-of this parameter, since there are tasks that cannot be computed in parallel). Be especially careful with combinations
-of both parameters! For a pipeline containing the `FeatureFinderCentroided`, as an example, and set its `threads`
-parameter to 8, and additionally set the number of parallel jobs in **TOPPAS** to 8, then you end up using 64 threads.
-```
-
-In addition to `TOPPAS_out`, a `TOPPAS_tmp` directory will be created in the OpenMS temp path (call the `OpenMSInfo`
-tool to see where exactly). It will contain all temporary files that are passed from tool to tool within the pipeline.
-Both folders contain further sub-directories which are named after the number in the top-left corner of the node they
-belong to (plus the name of the tool for temporary files). During pipeline execution, the status lights in the top-right
-corner of every tool show how many files have already been processed and the overall number of files to be processed by
-this tool. When the execution has finished, check the generated output files of every node quickly by selecting
-**Open files in TOPPView** or **Open containing folder** from the context menu (right click on the node).
-
-## Mouse and keyboard
-
-Using the mouse:
-
-- drag and drop tools from the TOPP tool list onto the workflow window (you can also double-click them instead)
-- select items (by clicking)
-- select multiple items (by holding down <kbd>CTRL</kbd> while clicking)
-- select multiple items (by holding down <kbd>CTRL</kbd> and dragging the mouse in order to "catch" items with a selection
-  rectangle)
-- move all selected items (by dragging one of them)
-- draw a new connection from one node to another (by dragging; source must be deselected first)
-- specify input files (by double-clicking an input node)
-- configure parameters of tools (by double-clicking a tool node)
-- specify the input/output mapping of connections (by double-clicking a connection)
-- translate the view (by dragging anywhere but on an item)
-- zoom in and out (using the mouse wheel)
-- make the context menu of an item appear (by right-clicking it)
-
-Using the keyboard:
-
-- delete all selected items (<kbd>DEL</kbd> or <kbd>BACKSPACE</kbd>)
-- zoom in and out (<kbd>+</kbd> / <kbd>-</kbd>)
-- run the pipeline (<kbd>F5</kbd>)
-- open this tutorial (<kbd>F1</kbd>)
-
-Using the mouse + keyboard:
-
-- copy a node's parameters to another node (only parameters with identical names will be copied, e.g.,
-  `fixed_modifications`) (<kbd>CTRL</kbd> while creating an edge) The edge will be colored as dark magenta to indicate parameter
-  copying.
-
-## Menus
-
-### Menu bar
-
-In the **File** menu:
-
-- create a new, empty workflow (**New**)
-- open an existing one (**Open**)
-- open an example file (**Open example file**)
-- include an existing workflow to the current workflow (**Include**)
-- visit the online workflow repository (**Online repository**)
-- save a workflow (**Save**/**Save as**)
-- export the workflow as image (**Export as image**)
-- refresh the parameter definitions of all tools contained in the workflow (**Refresh parameters**)
-- close the current window (**Close**)
-- load and save TOPPAS resource files (`.trf`) (**Load**/**Save OPPAS resource file**)
-
-In the **Pipeline** menu:
-
-- run a pipeline (**Run**)
-- abort a currently running pipeline (**Abort**)
-
-In the **Windows** menu:
-
-- make the TOPP tool list window on the left, the description window on the right, and the log message at the bottom
-  (in)visible.
-
-In the **Help** menu:
-
-- go to the OpenMS website (**OpenMS website**)
-- open this tutorial (**TOPPAS tutorial**)
-
-### Context menus
-
-In the context menu of an `input node`:
-
-- specify the input files
-- open the specified files in TOPPView
-- open the input files' folder in the window manager (explorer)
-- toggle the **recycling** mode
-- copy, cut, and remove the node
-
-In the context menu of a `tool`:
-
-- configure the parameters of the tool
-- resume the pipeline at this node
-- open its temporary output files in TOPPView
-- open the temporary output folder in the file manager (explorer)
-- toggle the **recycling** mode
-- copy, cut, and remove the node
-
-In the context menu of a `Merger` or `Collector`:
-
-- toggle the **recycling** mode
-- copy, cut, and remove the node
-
-In the context menu of an `output node`:
-
-- open the output files in TOPPView
-- open the output files folder in the window manager (explorer)
-- copy, cut, and remove the node

From 9e58d8b37a56a3fa7bc18c76028e62a6174da783 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 15:20:00 +0930
Subject: [PATCH 039/183] add full stop

---
 docs/tutorials-and-quickstart-guides/tutorials.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index 7b4b2799..5ecda296 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -8,7 +8,7 @@ There are four ways to use OpenMS to complete a task. For example, say you want
 - **Using TOPP shell** to run a shell script or execute a command directly.
 - **Using pyOpenMS** and creating and running a python script.
 - **Using TOPPView**, a graphical user interface provided by OpenMS.
-- **Constructing a workflow in KNIME**, which can be saved and executed on multiple input files
+- **Constructing a workflow in KNIME**, which can be saved and executed on multiple input files.
 
 The following sections explain how to read a file and store the information in an output file using these four different methods.
 

From 219f5dbc28f232748311d88bede1fc8734ec5ad0 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 9 Jul 2022 15:25:01 +0930
Subject: [PATCH 040/183] deleted some files, added a under constructed message
 for nextflow, and polished the galaxy section

---
 .../openms-in-nextflow.md                     |   8 +-
 .../openms-on-galaxy.md                       |   2 +
 docs/tutorials/TOPP/TOPP-tutorial.md          |  80 ----------
 docs/tutorials/TOPP/general-introduction.md   | 141 ------------------
 .../TOPP/topp-and-openms-introduction.md      |  16 --
 .../tutorials/TOPP/topp-for-advanced-users.md |  35 -----
 docs/tutorials/TOPP/toppview-introduction.md  |  85 -----------
 7 files changed, 3 insertions(+), 364 deletions(-)
 delete mode 100644 docs/tutorials/TOPP/TOPP-tutorial.md
 delete mode 100644 docs/tutorials/TOPP/general-introduction.md
 delete mode 100644 docs/tutorials/TOPP/topp-and-openms-introduction.md
 delete mode 100644 docs/tutorials/TOPP/topp-for-advanced-users.md
 delete mode 100644 docs/tutorials/TOPP/toppview-introduction.md

diff --git a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md
index 960e423e..582641b7 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md
@@ -1,10 +1,4 @@
 OpenMS in Nextflow
 ==================
 
-```{toctree}
-:maxdepth: 1
-
-openms-in-nextflow/getting-started.md
-openms-in-nextflow/installation.md
-openms-in-nextflow/workflows.md
-```
+This page is under construction.
diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
index 530ed8d8..59db8d2e 100644
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
@@ -14,3 +14,5 @@ To use TOPP tools on Galaxy:
 5. You will see a list of TOPP tools.
 
   ![topp tool list](../images/run-workflows-with-openms-tools/galaxy/topp-tool-list.png)
+
+Choose one of the TOPP tools from the list. You will be able to run it in isolation or use it to create a workflow.
diff --git a/docs/tutorials/TOPP/TOPP-tutorial.md b/docs/tutorials/TOPP/TOPP-tutorial.md
deleted file mode 100644
index 10e6ec9b..00000000
--- a/docs/tutorials/TOPP/TOPP-tutorial.md
+++ /dev/null
@@ -1,80 +0,0 @@
-TOPP Tutorial
-============
-
-The following tutorial is an introduction to {term}`TOPP` and {term}`TOPPView`. Let's start with understanding the intent and
-concept of {term}`TOPP` compared to OpenMS. Later, we will move to the handling of {term}`TOPPView` which is our central
-GUI. Apart from viewing data, {term}`TOPPView` can also be used to analyze it using selected {term}`TOPP tools`; how-to
-is explained in the third part of the tutorial.
-
-Finally, the tutorial lists the command line interfaces for all TOPP tools contained in the release.
-
-# Concepts
-
-Let's understand the intent of [TOPP and OpenMS](topp-and-openms-introduction.md).
-
-```{toctree}
-:maxdepth: 1
-
-topp-and-openms-introduction
-```
-
-# TOPPView Main Interface
-
-In the following section, we will learn about the main features of {term}`TOPPView` and its basic uses.
-
-```{toctree}
-:maxdepth: 1
-
-toppview-introduction
-views-in-toppview
-display-modes-and-view-options
-data-analysis-in-toppview
-data-editing-in-toppview
-hotkeys-table
-```
-
-# Calling TOPP tools from TOPPView
-
-The following part of the tutorial illustrates how to interactively analyse {term}`proteomics` data using {term}`TOPP tools` from
-within {term}`TOPPView`.
-
-```{toctree}
-:maxdepth: 1
-
-smoothing-raw-data
-subtracting-a-baseline-from-a-spectrum
-picking-peaks
-feature-detection-on-centroided-data
-```
-
-# Advanced Users: Tips & Tricks
-
-Read [TOPP for Advanced Users](topp-for-advanced-users.md) to know more about how to use advanced functionalities,
-increasing productivity.
-
-```{toctree}
-:maxdepth: 1
-
-topp-for-advanced-users
-```
-
-# Scripting with TOPP
-
-This part of the tutorial gives a detailed overview of the most important {term}`TOPP tools`. First, some basics needed
-for every {term}`TOPP tool` are explained, then several example pipelines are shown.
-
-```{toctree}
-:maxdepth: 1
-
-general-introduction
-file-handling
-profile-data-processing
-calibration
-map-alignment
-feature-detection
-feature-grouping
-consensus-peptide-identification
-peptide-property-prediction
-quality-control
-conversion-between-openms-xml-formats-and-text-formats
-```
diff --git a/docs/tutorials/TOPP/general-introduction.md b/docs/tutorials/TOPP/general-introduction.md
deleted file mode 100644
index 12266c7d..00000000
--- a/docs/tutorials/TOPP/general-introduction.md
+++ /dev/null
@@ -1,141 +0,0 @@
-General Introduction
-====================
-
-This tutorial will gives a brief overview of the most important **TOPP** tools. First, some basics that are required for
-every TOPP tool, then there are several example pipelines explained.
-
-## File formats
-
-The TOPP tools use the HUPO-PSI standard format mzML 1.1.0 as input format. In order to convert other open formats
-(mzData, mzXML, DTA, ANDI/MS) to mzML, a file converter is provided by TOPP.
-
-Proprietary MS machine formats are not supported. To convert these formats to mzML, mzData or mzXML, please have a look
-at the [SASHIMI project page](http://tools.proteomecenter.org/wiki/index.php) or contact your MS machine vendor.
-
-mzML covers only the output of a mass spectrometry experiment. For further analysis of the data several other file
-formats are needed. The main file formats used by TOPP are:
-
-1. **mzML**: The HUPO-PSI standard format for mass spectrometry data.
-2. **featureXML**: The OpenMS format for quantitation results.
-3. **consensusXML**: The OpenMS format for grouping features in one map or across several maps.
-4. **idXML**: The OpenMS format for protein and peptide identification.
-
-Documented schemas of the OpenMS formats can be found [here](https://github.com/OpenMS/OpenMS/tree/develop/share/OpenMS/SCHEMAS).
-
-`idXML` files and `consensusXML`  files created by OpenMS can be visualized in a web browser. XSLT stylesheets are used to
-transform the XML to HTML code. The stylesheets are contained in the `OpenMS/share/OpenMS/XSLT/` folder of your OpenMS
-installation.
-
-To view the file on the computer with the OpenMS installation, open it in your browser.
-
-To copy the file to another computer, copy the XSLT stylesheet to that computer and change the second line in the XML
-file. The following example shows how to change the stylesheet location for an idXML file. Change the `PATH` in the
-line as:
-
-```
-<?xml-stylesheet type="text/xsl" href="file:///*PATH*idXML.xsl"?>
-```
-
-to the folder where the stylesheet resides.
-
-## Common arguments of the TOPP tools
-
-The command line and INI file parameters of the TOPP tools vary due to the different tasks of the TOPP tools. However,
-all TOPP tools share this common interface:
-
-1. **-ini** `<file>`: Use the given TOPP INI file.
-2. **-log** `<file>`: Location of the log file (default: `TOPP.log`).
-3. **-instance** `<n>`: Instance number in the TOPP INI file (default: `1`).
-4. **-debug** `<n>`: Sets the debug level (default: `0`).
-5. **-write_ini** `<file>`: Writes an example INI file.
-6. **-no_progress**: Disables progress logging to command line.
-7. **–help**: Shows a help page for the command line and INI file options.
-8. **–helphelp**: Shows a detailed (including advanced parameters) help page for the command line and INI file options.
-
-## TOPP INI files
-
-Each TOPP tool has its own set of parameters which can be specified at the command line. However, a more convenient
-(and persistent) way to handle larger sets of parameters is to use TOPP INI files. TOPP INI files are XML-based and
-can contain the configuration of one or several TOPP tools.
-
-The following examples will give an overview of how TOPP tools can be chained in order to create analysis pipelines. INI
-files are the recommended way to store all settings of such a pipeline in a single place.
-
-```{attention}
-The issue of finding suitable parameters for the tools is not addressed here. For problems during the
-execution of the example pipelines on the data, adapt the parameters. Have a look at the documentation of the
-corresponding TOPP tool in that case.
-```
-
-### Parameter documentation
-
-General documentation of a TOPP tool and documentation for the command line parameters, can be displayed using the
-command line flag `-help`. Some TOPP tools also have subsections of parameters that are internally handed to an
-algorithm. The documentation of these subsections is not displayed with `–help`. It is however displayed in
-**INIFileEditor**.
-
-![INIFileEditor](../../images/tutorials/topp/INIFileEditor.png)
-
-In the [INIFileEditor](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_INIFileEditor.html), click on the respective parameter, the documentation of the parameters is displayed in the window at the bottom.
-
-### Updating an INI file for a TOPP tool or a whole TOPPAS pipeline
-
-For an old INI file which does not work for a newer [OpenMS]() version (due to renamed/removed or new) parameters, you
-can rescue parameters whose name did not change into the new version by using [INIUpdater](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_INIUpdater.html) tool by calling it with (a list of) outdated
-INI and/or TOPPAS files. See the INIUpdater tool description for details. This will remove invalid parameters and add
-new parameters (if available) while retaining values for unchanged parameters. As an alternative to the INIUpdater, use
-the command line by calling the TOPP tool from which the ini originated and combining `-write_ini` and `-ini`, e.g.,
-
-```
-FileInfo -ini old_fi.ini -write_ini fi.ini
-```
-
-This will transfer all values of parameters from `old_fi.ini` which are still valid to the `fi.ini`.
-
-### General structure of an INI file
-
-An INI file is always enclosed by the `<PARAMETERS>` tag. Inside this tag, a tree-like hierarchy is created with `<NODE>`
-tags that represent *sections* and `<ITEM>` tags, each of which stores one of the parameters. The first two level of the
-hierarchy have a special meaning.
-
-**Example**: Below is the content of an INI file for **FileFilter**.
-
-Several parameter sets for a TOPP tool can be specified in a *tool* section. The tool section is always named after the
-program itself, in this case `FileFilter`.
-
-- In order to make storing several parameter sets for the same tool in one INI file possible, , the tool section
-contains one or several *numbered instance subsections* ('1', '2', ...). These numbers are the instance numbers which
-can be specified using the `-instance` command line argument. (Remember the default is `1`).
-- Within each instance section, the actual parameters of the TOPP tool are given. INI files for complex tools can
-contain nested subsections in order to group related parameters.
-- If a parameter is not found in the instance section, the *tool-specific common section* is considered.
-- Finally, we look if the *general common section* contains a value for the parameter.
-
-As an example, let's call the `FileFilter` tool with the INI file given below and instance number `2`. The `FileFilter`
-parameters `rt` and `mz` are looked up by the tool. *mz* can be found in section **FileFilter** - `2`. `rt` is not
-specified in this section, thus the `common` **FileFilter** section is checked first, where it is found in our example.
-When looking up the `debug` parameter, the tool would search the instance section and tool-specific common section
-without finding a value. Finally, the *general common section* would be checked, where the debug level is specified.
-
-```xml
-<PARAMETERS>
-
-  <NODE name="FileFilter">
-    <NODE name="1">
-      <ITEM name="rt" value="0:1200" type="string"/>
-    </NODE>
-    <NODE name="2">
-      <ITEM name="mz" value="700:1000" type="string"/>
-    </NODE>
-  </NODE>
-
-  <NODE name="common">
-    <NODE name="FileFilter">
-      <ITEM name="rt" value=":" type="string"/>
-      <ITEM name="mz" value=":" type="string"/>
-    </NODE>
-    <ITEM name="debug" value="2" type="int"/>
-  </NODE>
-
-</PARAMETERS>
-```
diff --git a/docs/tutorials/TOPP/topp-and-openms-introduction.md b/docs/tutorials/TOPP/topp-and-openms-introduction.md
deleted file mode 100644
index bbd018e2..00000000
--- a/docs/tutorials/TOPP/topp-and-openms-introduction.md
+++ /dev/null
@@ -1,16 +0,0 @@
-TOPP and OpenMS
-==============
-
-{term}`TOPP`, the OpenMS Proteomics Pipeline provides a set of computational tools that can be easily combined into analysis
-pipelines even by non-experts and then be used in proteomics workflows. These applications range from useful utilities
-file format conversion, peak picking over wrapper applications for known applications (e.g.{term}`Mascot`) to completely new
-algorithmic techniques for data reduction and data analysis. {term}`TOPP` is based on the OpenMS library and as more
-functionality is added to new OpenMS releases, {term}`TOPP` will naturally contain new or updated tools.
-
-In addition to offering a toolbox, {term}`TOPP` contains {term}`TOPPView` - the central graphical user interface - which
-allows the user to view, inspect and manipulate {term}`proteomics` data. {term}`TOPPView` reads standard formats and
-allows the user not only to view the data, but also to interactively call {term}`TOPP tools` and display the results.
-As such it is a powerful tool for interactive data manipulation.
-
-In this tutorial, let's understand in detail the capabilities of {term}`TOPPView` and the {term}`TOPP tools` using real
-data sets and standard analysis tasks.
diff --git a/docs/tutorials/TOPP/topp-for-advanced-users.md b/docs/tutorials/TOPP/topp-for-advanced-users.md
deleted file mode 100644
index 770ec5f6..00000000
--- a/docs/tutorials/TOPP/topp-for-advanced-users.md
+++ /dev/null
@@ -1,35 +0,0 @@
-TOPP for Advanced Users
-======================
-
-This tutorials has some advanced concepts of TOPP, which will increase productivity and easy usage.
-
-## Global database for search engine adapters
-
-In your `$HOME` directory find an `OpenMS.ini` in the `.OpenMS` subfolder. This INI file contains global parameters
-which are used by many/all TOPP tools, depending on what the parameters refer to. The `id_db_dir` parameter allows to
-specify one or more directories where FASTA files (or related, e.g., `.psq` files) are placed. Specified filename
-(without path) in an ID engine adapter, will be looked up in the current working directory. If its not found, the
-directories specified in `id_db_dir` will be searched. This allows to build scripts and/or TOPPAS pipelines which are
-portable across several computers, just adapt the OpenMS.ini once on each machine.
-
-```{tip}
-When using TOPPAS: Use an "input file" node to specify the FASTA file for several engines simultaneously.
-However, when selecting the file, TOPPAS will use the absolute pathname and the dialog will not allow to name a
-non-existing file. After selecting the file you can however edit the filename and remove the path (this will issue a
-warning which can be ignored).
-```
-
-```{note}
-This approach does not work for OpenMS MascotAdapters, as each Mascot instance has its own database
-managed internally. Make sure that the database is present on all mascot servers you're going to use, thus making the
-INI settings portable.
-```
-
-## Using external tools in workflows
-
-OpenMS supports the wrapping of external tools (like msconvert from {term}`ProteoWizard`), thus allowing to build scripts and/or
-TOPPAS pipelines containing external tools.
-
-```{seealso}
-`share/OpenMS/TOOLS/EXTERNAL/ReadMe.txt` in your local installation for details.
-```
diff --git a/docs/tutorials/TOPP/toppview-introduction.md b/docs/tutorials/TOPP/toppview-introduction.md
deleted file mode 100644
index 9a266acf..00000000
--- a/docs/tutorials/TOPP/toppview-introduction.md
+++ /dev/null
@@ -1,85 +0,0 @@
-TOPPView Introduction
-=====================
-
-{term}`TOPPView` is a viewer for {term}`MS` and {term}`HPLC-MS` data. It can be used to inspect files in {term}`mzML`,
-{term}`mzData`, {term}`mzXML` and several other text-based file formats.
-
-In each view, several datasets can be displayed using the layer concept. This allows visual comparison of several
-datasets as well as displaying input data and output data of an algorithm together.
-
-{term}`TOPPView` is intended for visual inspection of the data by experimentalists as well as for analysis software by
-developers.
-
-![TOPPView Parts](../../images/tutorials/topp/TOPPView_parts.png)
-
-The above example image shows a 2D view of TOPPView (blue rectangle) and the corresponding [Display modes and view options](display-modes-and-view-options.md) (red rectangle). The right dock area, shows the [Layers](#layers) (yellow rectangle), the [Spectrum browser](#spectrum-browser) (magenta rectangle) and the [Data filtering](data-filtering) (green rectangle). Switch between open windows can
-be done using the tab bar (black rectangle).
-
-## Layers
-
-Each view of TOPPView supports several datasets, called layers. In the *layer manager* (dock window in the upper right
-corner), layers can be hidden and shown using the check box in front of each layer name.
-
-By clicking on a layer, this layer is selected, which is indicated by a blue background. The selected layer can be
-manipulated using the *Tools* menu.
-
-Layers can be copied by dragging them to the tab bar. If the layer is dropped on a tab, it is added to the corresponding
-window. If the layer is dropped on the tab bar but not on a tab, a new window with that layer is added.
-
-## Spectrum browser
-
-The spectra contained in a peak map can be browsed in the *spectrum browser*. It displays a tree view of all spectra in
-the current layer, where a spectrum with MS level *n* is a child of the spectrum with MS level *n - 1* that contains its
-corresponding precursor peak. For each spectrum in the list, the retention time and (for spectra with MS level > 1) the
-m/z value of the precursor peak are also shown.
-
-If a 2D or 3D window is active, double-clicking a spectrum will open it in a new 1D window. If the active window is a 1D
-view, the spectra can be browsed and the currently selected spectrum will be shown.
-
-## Data filtering
-
-TOPPView allows filtering of the displayed peak data and feature data. Peak data can be filtered according to intensity
-and meta data. Meta data is arbitrary data the peak is annotated with. Feature data can be filtered according to
-intensity, charge, quality and meta data.
-
-Data filters are managed by a dock window. Filters can be added, removed and edited through the context menu (right
-button mouse click) of the data filters window. For convenience, filters can also be edited by double-clicking them.
-
-## Command line options
-
-Several files can be opened in one layer from the command line by putting a '+' character between the file names. The
-following command opens three files in three layers of the same window:
-
-```bash
-TOPPView file1.mzML + file2.mzML + file3.mzML
-```
-
-Without the '+' the files would be opened in three different tabs.
-
-The color gradient used to display a file can be changed by adding one of several '@' commands. The following command
-opens the file with a white-to-black gradient:
-
-```bash
-TOPPView file1.mzML @bw
-```
-
-Automatic annotation of a layer with ID data (.osw files etc) can be performed by using the '!' character. This will
-treat the next filename as annotation to the previous layer. The following command opens two layers in the same tab,
-with the first layer being annotated:
-
-```bash
-TOPPView file1.mzML ! file1.idXML + file2.mzML
-```
-
-For more information on command line parameters call:
-
-```bash
-TOPPView --help
-```
-
-## Looking for help?
-
-You can display a short help text for each button and dock window of TOPPView by clicking on it in *What's this?* mode.
-*What's this?* mode can be entered using the *Help* menu.
-
-![](../../images/tutorials/topp/TOPPView_help.png)

From 07fb9e6064b4753a506f53478cb6b1875195598b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 11 Jul 2022 21:12:19 +0930
Subject: [PATCH 041/183] minor correction in glossary. added image to how
 openms works

---
 .../introduction/openms-architecture.png      | Bin 107781 -> 111816 bytes
 docs/introduction/background.md               |   2 +-
 docs/introduction/how-openms-works.md         |   2 ++
 docs/quick-reference/glossary.md              |   2 +-
 4 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/docs/images/introduction/openms-architecture.png b/docs/images/introduction/openms-architecture.png
index 2f4b925df1716a353eb38ad442132c53b6aff7dc..f775e596e4760e9499835096ba4ffcd34faf010c 100644
GIT binary patch
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diff --git a/docs/introduction/background.md b/docs/introduction/background.md
index bfd913f7..0e2dbf1f 100644
--- a/docs/introduction/background.md
+++ b/docs/introduction/background.md
@@ -26,6 +26,6 @@ Mass spectrometry is an analytical technique used to determine the abundance of
 ![mass spectrometry](../images/introduction/introduction_MS.png)
 
 ## Liquid Chromatography - Mass Spectrometry
-Liquid chromatography is often coupled with mass spectrometry in order to reduce complexity in the mass spectra. The separated analytes from the liquid chromatography setup are directly injected into the ion source from the mass spectrometry setup. Multiple analytes that elute at the same time are separated by mass using the mass spectrometer.
+Liquid chromatography is often coupled with mass spectrometry to reduce complexity in the mass spectra. The separated analytes from the liquid chromatography setup are directly injected into the ion source from the mass spectrometry setup. Multiple analytes that elute at the same time are separated by mass using the mass spectrometer.
 
 ![lc-ms setup](../images/introduction/hplc-mass-spectrometry-setup.png)
diff --git a/docs/introduction/how-openms-works.md b/docs/introduction/how-openms-works.md
index 9073d2d2..26c43fa9 100644
--- a/docs/introduction/how-openms-works.md
+++ b/docs/introduction/how-openms-works.md
@@ -3,6 +3,8 @@ How OpenMS Works
 
 OpenMS has been structured so that users from a wide range of fields can access what they need to solve their particular problem, depending on their skillset.
 
+![openms architecture](../images/introduction/openms-architecture.png)
+
 The following entry points for OpenMS and its TOPP tools are available for users:
 - **Build the OpenMS C++ core library from source**
 
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 58876f39..4169b814 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -83,7 +83,7 @@ TOPP Tools
 
 UTILS
   Besides TOPP, OpenMS offers a range of other tools. They are not included in TOPP as they are not part of typical
-  analysis pipelines. More information is present in [OpenMS UTILS Documentation)(https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html).
+  analysis pipelines. More information is present in [OpenMS UTILS Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html).
 
 TOPPView
   TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.md).

From e0cd677cd90e4854a2b2b5c0c631d043d4735805 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 11 Jul 2022 21:20:52 +0930
Subject: [PATCH 042/183] add link to KNIME tutorial

---
 docs/run-workflows-with-openms-tools/openms-in-knime.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-in-knime.md b/docs/run-workflows-with-openms-tools/openms-in-knime.md
index eeb5c645..1a67833b 100644
--- a/docs/run-workflows-with-openms-tools/openms-in-knime.md
+++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md
@@ -24,4 +24,4 @@ To start using OpenMS in KNIME:
 
   ![OpenMS tools loaded in node repository](../images/run-workflows-with-openms-tools/knime/node-repository.png)
 
-For a more specific example of how to use KNIME, [view our tutorial](../tutorials-and-quickstart-guides/tutorials.md#constructing-a-workflow-in-knime).
+For information about, [view our tutorial](../tutorials/KNIME/KNIME-tutorial.md).

From ef38ff35889fe63b6eead5098f623093ba69a3fe Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 12 Jul 2022 18:56:34 +0930
Subject: [PATCH 043/183] added note in how openms works, added construction
 message to core library page and added link to openms api reference

---
 .../openms-core-cplusplus-library.md          |  4 ++
 docs/index.rst                                |  3 +-
 docs/introduction/how-openms-works.md         | 14 +++----
 .../tutorials.md                              | 42 +++++++++++++++++--
 4 files changed, 52 insertions(+), 11 deletions(-)
 create mode 100644 docs/develop-with-openms/openms-core-cplusplus-library.md

diff --git a/docs/develop-with-openms/openms-core-cplusplus-library.md b/docs/develop-with-openms/openms-core-cplusplus-library.md
new file mode 100644
index 00000000..c76fa72a
--- /dev/null
+++ b/docs/develop-with-openms/openms-core-cplusplus-library.md
@@ -0,0 +1,4 @@
+OpenMS C++ Core Library
+=======================
+
+This page is under construction.
diff --git a/docs/index.rst b/docs/index.rst
index b43d3d69..4e116cf4 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -81,7 +81,8 @@ Contents
    :maxdepth: 2
    :caption: Develop with OpenMS
 
-   OpenMS C++ Core Library <https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html>
+   develop-with-openms/openms-core-cplusplus-library.md
+   OpenMS API Reference <https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html>
    pyOpenMS <https://pyopenms.readthedocs.io/en/latest/>
    develop-with-openms/build-openms-from-source.md
    develop-with-openms/link-external-code-to-openms.md
diff --git a/docs/introduction/how-openms-works.md b/docs/introduction/how-openms-works.md
index 26c43fa9..bcaa2b5a 100644
--- a/docs/introduction/how-openms-works.md
+++ b/docs/introduction/how-openms-works.md
@@ -17,14 +17,14 @@ The following entry points for OpenMS and its TOPP tools are available for users
 
   All TOPP tools can be executed from a Command Line Interface (CLI) directly or using a shell script. By using a CLI, users can easily automate tasks and create workflows that can be saved, stored and used on multiple datasets. Command line interfaces include, but are not limited to PowerShell in Windows or Terminal in Linux or macOS. [View the command-line usage quick start guide here](../openms-applications-and-tools/command-line-interface.md).
 
-- **Use OpenMS graphical applications**
+- **Use OpenMS graphical user interfaces**
 
-  When OpenMS is installed, a number of graphical user interfaces are available. Life science experts that want to quickly process their mass spectrometry data with the TOPP tools available can use this option. View the instructions to install OpenMS:
-
-  - [For GNU Linux](../installations/installation-on-gnu-linux.md)
-  - [For macOS](../installations/installation-on-macos.md)
-  - [For Windows](../installations/installation-on-windows.md)
+  When OpenMS is installed, a number of graphical user interfaces are available. Life science experts that want to quickly process their mass spectrometry data with the TOPP tools available can use this option.
 
 - **Use a supported workflow editor**
 
-  Suppose you want to run the same sequence of TOPP tools on a number of data sets. You can use applications such as KNIME and Galaxy (where TOPP tools are available as a plugin), to apply predefined workflows or custom workflows you have designed on your data. KNIME and Galaxy are recommended over TOPPAS, which can also be used to create workflows however is no longer supported.
+  Suppose you want to run the same sequence of TOPP tools on a number of data sets. You can use applications such as KNIME and Galaxy (where TOPP tools are available as a plugin), to apply predefined workflows or custom workflows you have designed on your data.
+   
+  ```{note}
+  KNIME and Galaxy are recommended over TOPPAS, which can also be used to create workflows however is no longer supported.
+  ```
diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index 5ecda296..63af6aa1 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -9,8 +9,9 @@ There are four ways to use OpenMS to complete a task. For example, say you want
 - **Using pyOpenMS** and creating and running a python script.
 - **Using TOPPView**, a graphical user interface provided by OpenMS.
 - **Constructing a workflow in KNIME**, which can be saved and executed on multiple input files.
+- **Running a Nextflow script**
 
-The following sections explain how to read a file and store the information in an output file using these four different methods.
+The following sections explain how to read a file and store the information in an output file using these five different methods.
 
 ## Using TOPP shell
 
@@ -105,7 +106,7 @@ You can replicate the functionality of the `FileInfo` TOPP tool in pyOpenMS, usi
 
 ## Using TOPPView
 
-If you want a graphical interface to interact with, then use TOPPView. Follow these steps to read the file information using TOPPView:
+If you want a graphical user interface to interact with, then use TOPPView. Follow these steps to read the file information using TOPPView:
 
 1. Go to **File** > **Open file** and open a file by following the prompts.
 2. Go to **Tools** > **Apply TOPP tool (whole layer)**.
@@ -118,7 +119,7 @@ If you want a graphical interface to interact with, then use TOPPView. Follow th
 
 ## Constructing a workflow in KNIME
 
-KNIME is available for those who want a graphical application to create and use workflows. Here is an example of how to report file information on an input file to an output file using KNIME.
+KNIME is available for those who want a graphical user interface to create and use workflows. Here is an example of how to report file information on an input file to an output file using KNIME.
 
 **1. Install OpenMS plugin**.
    <ol type="a">
@@ -162,3 +163,38 @@ KNIME is available for those who want a graphical application to create and use
    <li>You should produce an output file at the specified location. Here is an example of what can be produced:</li>
    <img src="https://raw.githubusercontent.com/OpenMS/OpenMS-docs/staging/docs/images/tutorials/knime/output-file.png"></img>
    </ol>
+
+## Running a Nextflow script
+
+Nextflow is a scripting language based on the Groovy programming language.
+
+The following is a Nextflow script that executes the `FileInfo` TOPP tool on an input file.
+
+```java
+params.input_file = 'path/to/input_file'
+
+process runFileInfo {
+  output:
+    stdout
+
+  """
+  FileInfo -in ${params.input_file}
+  """
+}
+
+workflow {
+  runFileInfo | view { it }
+}
+```
+
+The above script can be executed from the command line by entering:
+
+```bash
+nextflow run file_info.nf
+```
+
+You can also specify a file path from the command line by using:
+
+```bash
+nextflow run file_info.nf --input_file path/to/file
+```

From c9ef74a5407eb1cabc6260a7cc5c5a53208a871b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 12 Jul 2022 19:18:08 +0930
Subject: [PATCH 044/183] build custom knime plugin

---
 docs/contribute-to-openms/advanced.md                         | 2 +-
 .../advanced/build-custom-knime-plugin.md                     | 4 ++++
 2 files changed, 5 insertions(+), 1 deletion(-)
 create mode 100644 docs/contribute-to-openms/advanced/build-custom-knime-plugin.md

diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md
index 01c02c09..50b1de97 100644
--- a/docs/contribute-to-openms/advanced.md
+++ b/docs/contribute-to-openms/advanced.md
@@ -5,5 +5,5 @@ Advanced
 
 advanced/developer-guidelines-for-adding-new-dependent-libraries.md
 advanced/custom-compilation.md
-
+advanced/build-custom-knime-plugin.md
 ```
diff --git a/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md b/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
new file mode 100644
index 00000000..61508a4e
--- /dev/null
+++ b/docs/contribute-to-openms/advanced/build-custom-knime-plugin.md
@@ -0,0 +1,4 @@
+Build Custom KNIME Plugin
+=========================
+
+This page is under construction. 

From 98528ad646187182f7ac437e9131fc51efdbdbea Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 12 Jul 2022 19:24:10 +0930
Subject: [PATCH 045/183] change galaxy website link

---
 docs/run-workflows-with-openms-tools/openms-on-galaxy.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
index 59db8d2e..6b569045 100644
--- a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
+++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md
@@ -7,7 +7,7 @@ TOPP tools have been integrated into Galaxy to facilitate the creation and execu
 
 To use TOPP tools on Galaxy:
 
-1. Go to the [website](usegalaxy.org.au).
+1. Go to the [website](https://usegalaxy.eu/).
 2. Create an account.
 3. Go to **Tools** on the far left and scroll down.
 4. Search for "OpenMS".

From 3bbe5a6bc764fa09252e2359f75f0a9717d8cfd9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 12 Jul 2022 19:26:50 +0930
Subject: [PATCH 046/183] change galaxy website link

---
 docs/tutorials-and-quickstart-guides/tutorials.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index 63af6aa1..b3b43f95 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -170,7 +170,7 @@ Nextflow is a scripting language based on the Groovy programming language.
 
 The following is a Nextflow script that executes the `FileInfo` TOPP tool on an input file.
 
-```java
+```groovy
 params.input_file = 'path/to/input_file'
 
 process runFileInfo {

From e0591ff0d4fc388efc9878eb74d90bf829b0bac6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 12 Jul 2022 19:36:26 +0930
Subject: [PATCH 047/183] added full stop and description to tutorials section
 (nextflow)

---
 docs/tutorials-and-quickstart-guides/tutorials.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index b3b43f95..c2f82395 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -9,7 +9,7 @@ There are four ways to use OpenMS to complete a task. For example, say you want
 - **Using pyOpenMS** and creating and running a python script.
 - **Using TOPPView**, a graphical user interface provided by OpenMS.
 - **Constructing a workflow in KNIME**, which can be saved and executed on multiple input files.
-- **Running a Nextflow script**
+- **Running a script** using Nextflow, a language based on the Groovy programming language.
 
 The following sections explain how to read a file and store the information in an output file using these five different methods.
 

From fd20c3048f8a68e2fd9efab0a0143ae3171584d6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 18:00:41 +0930
Subject: [PATCH 048/183] initialized structure of tutorial

---
 .../openms-user-tutorial.md                   | 222 ++++++++++++++++++
 1 file changed, 222 insertions(+)
 create mode 100644 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
new file mode 100644
index 00000000..e42a8b08
--- /dev/null
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -0,0 +1,222 @@
+OpenMS User Tutorial
+====================
+
+## General Remarks
+
+## Getting Started
+
+### Installation
+
+#### Installation from the OpenMS USB stick
+
+#### Installation from the internet
+
+### Data conversion
+
+#### MSConvertGUI
+
+#### msconvert
+
+#### ThermoRawFileParser
+
+### Data visualization using TOPPView
+
+### Introduction to KNIME/OpenMS
+
+#### Plugin and dependency installation
+
+#### KNIME concepts
+
+#### Overview of the graphical user interface
+
+#### Creating workflows
+
+#### Sharing workflows
+
+#### Duplicating workflows
+
+#### A minimal workflow
+
+#### Digression: Working with chemical structures
+
+#### Advanced topic: Metanodes
+
+#### Advanced topic: R integration
+
+## Label-free quantification of peptides
+
+### Introduction
+
+### Peptide identification
+
+#### Bonus task: Identification using several search engines
+
+### Quantification
+
+### Combining quantitative information across several label-free experiments
+
+#### Basic data analysis in KNIME
+
+### Identification and quantification of the iPRG2015 data with subsequent MSstats analysis
+
+#### Excursion MSstats
+
+#### Dataset
+
+#### Identification and quantification
+
+#### Experimental design
+
+#### Conversion and downstream analysis
+
+#### Result
+
+## Protein inference
+
+### Extending the LFQ workflow by protein inference and quantification
+
+### Statistical validation of protein inference results
+
+#### Data preparation
+
+#### ROC curve of protein ID
+
+#### Posterior probability and FDR of protein IDs
+
+## Isobaric analysis
+
+### Isobaric analysis workflow
+
+### Excursion MSstatsTMT
+
+### Dataset and experimental design
+
+#### MSstatsTMT analysis
+
+### Note
+
+## Label-free quantification of metabolites
+
+### Introduction
+
+### Basics of non-targeted metabolomics data analysis
+
+### Basic metabolite identification
+
+#### Convert your data into a KNIME table
+
+#### Adduct grouping
+
+#### Visualizing data
+
+#### Spectral library search
+
+#### Manual validation
+
+#### De novo identification
+
+### Downstream data analysis and reporting
+
+#### Signal processing and data preparation for identification
+
+#### Data preparation for quantification
+
+#### Statistical analysis
+
+#### Interactive visualization
+
+#### Advanced visualization
+
+#### Data preparation for reporting
+
+## OpenSWATH
+
+### Introduction
+
+### Installation of OpenSWATH
+
+### Installation of mProphet
+
+### Generating the Assay Library
+
+#### Generating TraML from transition lists
+
+#### Appending decoys to a TraML file
+
+### OpenSWATH KNIME
+
+### From the example dataset to real-life applications
+
+## OpenSWATH for Metabolomics
+
+### Introduction
+
+### Workflow
+
+### Prerequisites
+
+#### Windows
+
+#### macOS
+
+#### Linux
+
+### Benchmark data
+
+### Example workflow
+
+### Run the workflow
+
+### Important parameters
+
+## An introduction to pyOpenMS
+
+### Introduction
+
+### Installation
+
+#### Windows
+
+#### macOS
+
+#### Linux
+
+#### IDE with Anaconda integration
+
+### Build instructions
+
+### Scripting with pyOpenMS
+
+### Tool development with pyOpenMS
+
+#### Basics
+
+#### Loading data structures with pyOpenMS
+
+#### Putting things together
+
+#### Bonus task
+
+## Quality control
+
+### Introduction
+
+### Building a qcML file per run
+
+### Adding brand new QC metrics
+
+### Set QC metrics
+
+## Troubleshooting guide
+
+### FAQ
+
+#### How to debug KNIME and/or the OpenMS nodes?
+
+#### General
+
+#### Platform-specific problems
+
+#### Nodes
+
+### Sources of support

From e0a806698047b158a7daface7aa7c9e193b691bc Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 18:31:48 +0930
Subject: [PATCH 049/183] testing first note

---
 .../openms-user-tutorial.md                   | 36 +++++++++++++++++++
 1 file changed, 36 insertions(+)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index e42a8b08..c5430b14 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -3,12 +3,46 @@ OpenMS User Tutorial
 
 ## General Remarks
 
+- This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package [1].
+
+- OpenMS [2, 3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+
+- In order to facilitate workflow construction, OpenMS was integrated into KNIME [5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView [6].
+
+- This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
+
+- All sample data referenced in this tutorial can be found in the
+`C: / Example_Data` folder, on the USB stick that came with this tutorial, or released online on our GitHub repository `OpenMS/Tutorials`.
+
 ## Getting Started
 
 ### Installation
 
+Before we get started, we will install OpenMS and KNIME. If you take part in a training session you will have likely received an USB stick from us that contains the required data and software. If we provide laptops with the software you may of course skip the installation process and continue reading the next section.
+
 #### Installation from the OpenMS USB stick
 
+Please choose the directory that matches your operating system and execute the installer.
+
+For Windows, you call:
+
+- The OpenMS installer: `Windows / OpenMS-2.7.0-Win64.exe`
+- The KNIME installer: `Windows / KNIME-4.4.1-Installer-64bit.exe`
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows / OpenMS-2.7-prerequisites-installer.exe`).
+
+On macOS, you call:
+
+- The OpenMS installer: `Mac / OpenMS-2.7.0-macOS.dmg`
+- The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
+
+Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
+
+```{note}
+Due to increasing security measures for downloaded apps (e.g. path
+randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
+open, you might need to move them from **Applications** > **OpenMS-2.7.0** to e.g. your Desktop and back.
+```
+
 #### Installation from the internet
 
 ### Data conversion
@@ -220,3 +254,5 @@ OpenMS User Tutorial
 #### Nodes
 
 ### Sources of support
+
+## References

From 9ddc079a0676d84f2569b5121eb19034d1ea65ef Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 18:35:05 +0930
Subject: [PATCH 050/183] adding user tutorial to index

---
 docs/index.rst                                    | 1 +
 docs/tutorials-and-quickstart-guides/tutorials.md | 4 ++--
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/docs/index.rst b/docs/index.rst
index 4e116cf4..9d242711 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -74,6 +74,7 @@ Contents
    :maxdepth: 2
    :caption: Tutorials and Quick Start Guides
 
+   tutorails-and-quickstart-guides/openms-user-tutorial.md
    tutorials-and-quickstart-guides/tutorials.md
    tutorials-and-quickstart-guides/quickstart-guides.md
 
diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index c2f82395..374f86ac 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -1,5 +1,5 @@
-Tutorials
-=========
+Tutorials: How to Read File Information
+=======================================
 
 The following tutorials provide the opportunity to complete a real-world example while also seeing the different methods OpenMS makes available to complete the same task.
 

From 5c98f202f682ce637ed23b4b1ddd76e8d4b667a0 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 18:44:46 +0930
Subject: [PATCH 051/183] correct mistake in file path in index.rst

---
 docs/index.rst | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/index.rst b/docs/index.rst
index 9d242711..88c07d14 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -74,7 +74,7 @@ Contents
    :maxdepth: 2
    :caption: Tutorials and Quick Start Guides
 
-   tutorails-and-quickstart-guides/openms-user-tutorial.md
+   tutorials-and-quickstart-guides/openms-user-tutorial.md
    tutorials-and-quickstart-guides/tutorials.md
    tutorials-and-quickstart-guides/quickstart-guides.md
 

From b3c0bbc5399e81c768eb1e48bd9ea7ee83e4c869 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 20:04:44 +0930
Subject: [PATCH 052/183] added images and a footnote

---
 .../introduction/3dview.png                   | Bin 0 -> 136054 bytes
 .../introduction/TOPPView.png                 | Bin 0 -> 192158 bytes
 .../introduction/profilecentroided.png        | Bin 0 -> 17747 bytes
 .../introduction/proteowizard.png             | Bin 0 -> 27640 bytes
 .../openms-user-tutorial.md                   | 105 ++++++++++++++++++
 5 files changed, 105 insertions(+)
 create mode 100644 docs/images/openms-user-tutorial/introduction/3dview.png
 create mode 100644 docs/images/openms-user-tutorial/introduction/TOPPView.png
 create mode 100644 docs/images/openms-user-tutorial/introduction/profilecentroided.png
 create mode 100644 docs/images/openms-user-tutorial/introduction/proteowizard.png

diff --git a/docs/images/openms-user-tutorial/introduction/3dview.png b/docs/images/openms-user-tutorial/introduction/3dview.png
new file mode 100644
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c5430b14..0ff3f58e 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -42,19 +42,124 @@ Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
 open, you might need to move them from **Applications** > **OpenMS-2.7.0** to e.g. your Desktop and back.
 ```
+On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under www.openms.de/documentation.
 
+```{note}
+If you have installed OpenMS on Linux or macOS via your package
+manager (for instance by installing the `OpenMS-2.7.0-Linux.deb` package),
+then you need to set the `OPENMS_DATA_PATH` variable to the directory containing the shared data (normally `/usr/share/OpenMS`). This must be done prior to running any TOPP tool.
+```
 #### Installation from the internet
 
+If you are working through this tutorial at home, you can get the installers under the following links:
+
+- OpenMS: https://www.openms.de/download/openms-binaries
+- KNIME: https://www.knime.org/downloads/overview
+- OpenMS prerequisites (Windows-only): After installation, before your first use
+of the OpenMS plugin in KNIME you will be asked to download it automatically
+if certain requirements are not found in your Windows registry. Alternatively,
+you can get a bundled version here.
+
+Choose the installers for the platform you are working on.
+
 ### Data conversion
 
+Each MS instrument vendor has one or more formats for storing the acquired data.
+Converting these data into an open format (preferably mzML) is the very first step
+when you want to work with open-source mass spectrometry software. A freely available conversion tool is MSConvert, which is part of a `ProteoWizard` installation. All files
+used in this tutorial have already been converted to mzML by us, so you do not need
+to perform the data conversion yourself. However, we provide a small raw file so you
+can try the important step of raw data conversion for yourself.
+
+```{note}
+The OpenMS installation package for Windows automatically installs
+ProteoWizard, so you do not need to download and install it separately. Due
+to restrictions from the instrument vendors, file format conversion for most
+formats is only possible on Windows systems. In practice, performing the
+conversion to mzML on the acquisition PC connected to the instrument is
+usually the most convenient option.
+```
+To convert raw data to mzML using `ProteoWizard` you can either use MSConvertGUI (a
+graphical user interface) or `msconvert` (a simple command line tool).
+
+|![msconvertgui](../images/openms-user-tutorial/introduction/proteowizard.png)|
+|:--:|
+|Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
+
+Both tools are
+available in: `C: / Program Files / OpenMS-2.7.0 / share / OpenMS / THIRDPARTY / pwiz-bin`.
+
+You can find a small RAW file on the USB stick `C: / Example_Data Introduction
+datasets/raw`.
+
 #### MSConvertGUI
 
+`MSConvertGUI` (see Fig. 1) exposes the main parameters for data conversion in a convenient graphical user interface.
+
 #### msconvert
 
+The `msconvert` command line tool has no user interface but offers more options than the application `MSConvertGUI`. Additionally, since it can be used within a batch script, it allows converting large numbers of files and can be much more easily automatized.
+To convert and pick the file `raw_data_file.RAW` you may write:
+
+```bash
+msconvert raw_data_file.RAW --filter ”peakPicking true 1-”
+```
+
+in your command line.
+
+|![profile centroided](../images/openms-user-tutorial/introduction/profilecentroided.png)|
+|:--:|
+|Figure 2: The amount of data in a spectra is reduced by peak picking. Here a profile spectrum (blue) is converted to centroided data (green). Most algorithms from this point on will work with centroided data.|
+
+To convert all RAW files in a folder may write:
+
+```bash
+msconvert *.RAW -o my_output_dir
+```
+
+```{note}
+To display all options you may type `msconvert --help` . Additional information is available on the `ProteoWizard` web page.
+```
+
 #### ThermoRawFileParser
 
+Recently the open-source platform independent ThermoRawFileParser tool has been developed. While Proteowizard and MSConvert are only available for Windows systems this new tool allows to also convert raw data on Mac or Linux.
+
+```{note}
+To learn more about the ThermoRawFileParser and how to use it in
+KNIME see Section 2.4.7
+```
 ### Data visualization using TOPPView
 
+Visualizing the data is the first step in quality control, an essential tool in understanding the data, and of course an essential step in pipeline development. OpenMS provides a convenient viewer for some of the data: TOPPView. We will guide you through some of the basic features of TOPPView. Please familiarize yourself with the key controls and visualization methods. We will make use of these later throughout the tutorial. Let’s start with a first look at one of the files of
+our tutorial data set. Note that conceptually, there are no differences in visualizing metabolomic or proteomic data. Here, we inspect a simple proteomic measurement:
+
+|![TOPPView](../images/openms-user-tutorial/introduction/TOPPView.png)|
+|:--:|
+|Figure 3: TOPPView, the graphical application for viewing mass spectra and analysis results. Top window shows a small region of a peak map. In this 2D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities. The lower window displays an extracted spectrum (=scan) from the peak map. On the right side, the list of spectra can be browsed.|
+
+|![TOPPView](../images/openms-user-tutorial/introduction/3dview.png)|
+|:--:|
+|Figure 4: 3D representation of the measured spectra, signals of eluting peptides arecolored according to the raw peak intensities.|
+
+- Start TOPPView (see Windows' Start-Menu or **Applications** > **OpenMS-2.7.0** on macOS)
+
+- Go to **File** > **Open File**, navigate to the directory where you copied the contents
+of the USB stick to, and select **Example_Data** > **Introduction** > **datasets** > **small** > **velos005614.mzML**. This file contains only a reduced LC-MS map [^1] of a label-free
+proteomic platelet measurement recorded on an Orbitrap velos. The other two
+mzML files contain technical replicates of this experiment. First, we want to
+obtain a global view on the whole LC-MS map - the default option Map view 2D
+is the correct one and we can click the <kbd>Ok</kbd> button.
+
+[^1]: only a selected RT and m/z range was extracted using the TOPP tool `FileFilter`
+
+- Play around.
+
+- Three basic modes allow you to interact with the displayed data: scrolling, zooming and measuring:
+  - **Scroll mode** is activated by default (though each loaded spectra file is displayed
+zoomed out first, so you do not need to scroll).
+
+
 ### Introduction to KNIME/OpenMS
 
 #### Plugin and dependency installation

From e39cbb4256adf8199973096e0178b99914920dfb Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 15 Jul 2022 20:27:55 +0930
Subject: [PATCH 053/183] added more content including fig 5

---
 .../introduction/ms2_introduction.png         | Bin 0 -> 55206 bytes
 .../openms-user-tutorial.md                   |  44 ++++++++++++++++--
 2 files changed, 40 insertions(+), 4 deletions(-)
 create mode 100644 docs/images/openms-user-tutorial/introduction/ms2_introduction.png

diff --git a/docs/images/openms-user-tutorial/introduction/ms2_introduction.png b/docs/images/openms-user-tutorial/introduction/ms2_introduction.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 0ff3f58e..c3d11f98 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -151,14 +151,46 @@ mzML files contain technical replicates of this experiment. First, we want to
 obtain a global view on the whole LC-MS map - the default option Map view 2D
 is the correct one and we can click the <kbd>Ok</kbd> button.
 
-[^1]: only a selected RT and m/z range was extracted using the TOPP tool `FileFilter`
-
 - Play around.
 
 - Three basic modes allow you to interact with the displayed data: scrolling, zooming and measuring:
-  - **Scroll mode** is activated by default (though each loaded spectra file is displayed
+  - **Scroll mode**
+    - Is activated by default (though each loaded spectra file is displayed
 zoomed out first, so you do not need to scroll).
-
+    - Allows you to browse your data by moving around in RT and m/z range.
+    - When zoomed in, you can scroll through the spectra. Click-drag on the current view.
+    - Arrow keys can be used to scroll the view as well.
+  - **Zoom mode**
+    - Zooming into the data; either mark an area in the current view with
+your mouse while holding the left mouse button plus the <kbd>Ctrl</kbd> key to
+zoom to this area or use your mouse wheel to zoom in and out.
+    - All previous zoom levels are stored in a zoom history. The zoom history
+can be traversed using <kbd>Ctrl</kbd> + <kbd>+</kbd> or <kbd>Ctrl</kbd> + <kbd>-</kbd> or the mouse wheel (scroll up and down).
+    - Pressing backspace <kbd>←</kbd> zooms out to show the full LC-MS map (and
+also resets the zoom history).
+  - **Measure mode**
+    - It is activated using the <kbd>⇧</kbd>(shift) key.
+    - Press the left mouse button down while a peak is selected and drag
+the mouse to another peak to measure the distance between peaks.
+    - This mode is implemented in the 1D and 2D mode only.
+- Right click on your 2D map and select **Switch to 3D mode** and examine your data in 3D mode (see Fig. 4).
+- Go back to the 2D view. In 2D mode, visualize your data in different intensity normalization modes, use linear , percentage, snap and log-view (icons on
+the upper left tool bar). You can hover over the icons for additional information.
+
+  ```{note}
+  On macOS, due to a bug in one of the external libraries used by
+  OpenMS, you will see a small window of the 3D mode when switching
+  to 2D. Close the 3D tab in order to get rid of it.
+  ```
+- In TOPPView you can also execute TOPP tools. Go to **Tools** > **Apply tool (whole layer)**
+and choose a TOPP tool (e.g., `FileInfo`) and inspect the results.
+
+Dependent on your data MS/MS spectra can be visualized as well (see Fig.5) . You can
+do so, by double-click on the MS/MS spectrum shown in scan view
+
+|![ms2 spectrum](../images/openms-user-tutorial/introduction/ms2_introduction.png)|
+|:--:|
+|Figure 5: MS/MS spectrum|
 
 ### Introduction to KNIME/OpenMS
 
@@ -361,3 +393,7 @@ zoomed out first, so you do not need to scroll).
 ### Sources of support
 
 ## References
+
+## Footnotes
+
+[^1]: only a selected RT and m/z range was extracted using the TOPP tool `FileFilter`

From 079aac9fff3666e1572d26e83bf0cf512fee7e7e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 12:19:41 +0930
Subject: [PATCH 054/183] try to render R code

---
 .../openms-user-tutorial.md                   | 59 ++++++++++++++++++-
 1 file changed, 56 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c3d11f98..f2e9d417 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -42,7 +42,7 @@ Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
 open, you might need to move them from **Applications** > **OpenMS-2.7.0** to e.g. your Desktop and back.
 ```
-On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under www.openms.de/documentation.
+On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
 
 ```{note}
 If you have installed OpenMS on Linux or macOS via your package
@@ -53,8 +53,8 @@ then you need to set the `OPENMS_DATA_PATH` variable to the directory containing
 
 If you are working through this tutorial at home, you can get the installers under the following links:
 
-- OpenMS: https://www.openms.de/download/openms-binaries
-- KNIME: https://www.knime.org/downloads/overview
+- [OpenMS](https://www.openms.de/download/openms-binaries)
+- [KNIME](https://www.knime.org/downloads/overview)
 - OpenMS prerequisites (Windows-only): After installation, before your first use
 of the OpenMS plugin in KNIME you will be asked to download it automatically
 if certain requirements are not found in your Windows registry. Alternatively,
@@ -194,8 +194,61 @@ do so, by double-click on the MS/MS spectrum shown in scan view
 
 ### Introduction to KNIME/OpenMS
 
+Using OpenMS in combination with KNIME, you can create, edit, open, save, and run workflows that combine TOPP tools with
+the powerful data analysis capabilities of KNIME. Workflows can be created conveniently in a graphical user interface.
+The parameters of all involved tools can be edited within the application and are also saved as part of the workflow.
+Furthermore, KNIME interactively performs validity checks during the workflow editing process, to make it more
+difficult to create an invalid workflow. Throughout most parts of this tutorial, you will use KNIME to create and execute
+workflows. The first step is to become familiar with KNIME. Additional information on the basic usage of KNIME can be
+found on the KNIME [Getting Started page](https://www.knime.com/getting-started-guide). However, the most important
+concepts will also be reviewed in this tutorial.
+
 #### Plugin and dependency installation
 
+Before we can start with the tutorial, we need to install all the required extensions for KNIME. Since KNIME 3.2.1, the
+program automatically detects missing plugins when you open a workflow but to make sure that the right source for the
+OpenMS plugin is chosen, please follow the instructions here. First, we install some additional extensions that are
+required by our OpenMS nodes or used in the Tutorials e.g. for visualization and file handling.
+
+1. Click on **Help** > **Install New Software**.
+2. From the **Work with**: drop-down list select http://update.knime.com/analytics- platform/4.4.
+3. Now select the following plugins from the KNIME & Extensions category
+   - KNIME Base Chemistry Types & Nodes
+   - KNIME Chemistry Add-Ons
+   - KNIME File Handling Nodes (required for OpenMS nodes in general)
+   - KNIME Interactive R Statistics Integration
+   - KNIME Report Designer
+   - KNIME SVG Support
+4. Click on **Next** and follow the instructions (you may but don’t need to restart KNIME now).
+5. Click again on **Help** > **Install New Software**
+6. From the **Work with**: drop-down list select http://update.knime.com/community -contributions/trusted/4.4
+7. Now select the following plugin from the ”KNIME Community Contributions - Cheminformatics” category
+   - RDKit KNIME integration
+8. Click on **Next**  and follow the instructions and after a restart of KNIME the dependencies will be installed.
+
+In addition, we need to install R for the statistical downstream analysis. Choose the directory that matches your
+operating system, double-click the R installer and follow the instructions. We recommend to use the default settings
+whenever possible. On macOS you also need to install XQuartz from the same directory.
+
+Afterwards open your R installation. If you use Windows, you will find an ”R x64 3.6.X” icon on your desktop. If you use
+macOS, you will find R in your Applications folder. In R type the following lines (you might also copy them from the file
+**R** > **install_R_packages.R** folder on the USB stick):
+
+```RConsole
+install.packages('Rserve',,"http://rforge.net/",type="source")
+install.packages("Cairo")
+
+install.packages("devtools")
+install.packages("ggplot2")
+install.packages("ggfortify")
+
+if (!requireNamespace("BiocManager", quietly = TRUE))
+  install.packages("BiocManager")
+
+BiocManager::install()
+BiocManager::install(c("MSstats"))
+```
+
 #### KNIME concepts
 
 #### Overview of the graphical user interface

From eba9d532f31aca0c007a7be996f4443de1ad099b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 12:28:42 +0930
Subject: [PATCH 055/183] try to render R code

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index f2e9d417..c3fd17ca 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -234,7 +234,7 @@ Afterwards open your R installation. If you use Windows, you will find an ”R x
 macOS, you will find R in your Applications folder. In R type the following lines (you might also copy them from the file
 **R** > **install_R_packages.R** folder on the USB stick):
 
-```RConsole
+```rconsole
 install.packages('Rserve',,"http://rforge.net/",type="source")
 install.packages("Cairo")
 

From 3c03f2aa6dacabb588d77b0270e9b4b7217138bf Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 13:36:39 +0930
Subject: [PATCH 056/183] added knime-setup images, adding references

---
 .../Minimal_RawFileConverter_Loop.svg         | 826 ++++++++++++++++++
 .../knime-setup/knime_configure_dialog.png    | Bin 0 -> 85375 bytes
 .../knime-setup/knime_workbench_marked.png    | Bin 0 -> 285318 bytes
 .../knime-setup/minimal_FileInfo.svg          | 673 ++++++++++++++
 .../openms-user-tutorial.md                   | 287 +++++-
 5 files changed, 1778 insertions(+), 8 deletions(-)
 create mode 100644 docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.svg
 create mode 100644 docs/images/openms-user-tutorial/knime-setup/knime_configure_dialog.png
 create mode 100644 docs/images/openms-user-tutorial/knime-setup/knime_workbench_marked.png
 create mode 100644 docs/images/openms-user-tutorial/knime-setup/minimal_FileInfo.svg

diff --git a/docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.svg b/docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.svg
new file mode 100644
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--- /dev/null
+++ b/docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.svg
@@ -0,0 +1,826 @@
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c3fd17ca..8c026b6f 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -3,11 +3,11 @@ OpenMS User Tutorial
 
 ## General Remarks
 
-- This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package [1].
+- This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package [^1].
 
-- OpenMS [2, 3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS [^2, ^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
-- In order to facilitate workflow construction, OpenMS was integrated into KNIME [5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView [6].
+- In order to facilitate workflow construction, OpenMS was integrated into KNIME [^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView [^6].
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
@@ -145,9 +145,7 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 - Start TOPPView (see Windows' Start-Menu or **Applications** > **OpenMS-2.7.0** on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
-of the USB stick to, and select **Example_Data** > **Introduction** > **datasets** > **small** > **velos005614.mzML**. This file contains only a reduced LC-MS map [^1] of a label-free
-proteomic platelet measurement recorded on an Orbitrap velos. The other two
-mzML files contain technical replicates of this experiment. First, we want to
+of the USB stick to, and select **Example_Data** > **Introduction** > **datasets** > **small** > **velos005614.mzML**. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
 obtain a global view on the whole LC-MS map - the default option Map view 2D
 is the correct one and we can click the <kbd>Ok</kbd> button.
 
@@ -248,21 +246,283 @@ if (!requireNamespace("BiocManager", quietly = TRUE))
 BiocManager::install()
 BiocManager::install(c("MSstats"))
 ```
+In KNIME, click on **KNIME** > **Preferences**, select the category **KNIME** > **R** and set the ”Path to R Home” to
+your installation path. You can use the following settings, if you installed R as described above:
+
+- Windows: `C: \Program Files \R \R-3.6.X (where X is the version you used to install the above libraries)`
+- macOS: `/Library/Frameworks/R.framework/Versions/3.6/Resources`
+
+You are now ready to install the OpenMS nodes.
+- Open KNIME.
+- Click on **Help** > **Install New Software**
+
+We included a custom KNIME update site to install the OpenMS KNIME plugins from the USB stick. If you do not have a stick
+available, please see below.
+
+- In the now open dialog choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
+  opening dialog enter the following details.
+
+  Name: OpenMS 2.7 UpdateSite
+  Location: `file:/KNIMEUpdateSite/2.7.0/`
+- After pressing **OK** KNIME will show you all the contents of the added Update Site.
+
+```{note}
+From now on, you can use this repository for plugins in the **Work with**: drop-down list.
+```
+
+- Select the OpenMS nodes in the ”Uncategorized” category and click **Next**.
+- Follow the instructions and after a restart of KNIME the OpenMS nodes will be available in the Node repository under
+  “Community Nodes”.
+
+Alternatively, you can try these steps that will install the OpenMS KNIME plugins from the internet. Note that download
+can be slow.
+
+- In the now open dialog, choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
+  opening dialog enter the following details.
+
+  Name: OpenMS 2.5 UpdateSite
+  Location: https://abibuilder.informatik.uni- tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
+- After pressing **OK** KNIME will show you all the contents of the added Update Site.
+
+```{note}
+From now on, you can use this repository for plugins in the **Work with:** drop-drown list.
+```
+- Select the OpenMS nodes in the ”Uncategorized” category and click **Next**.
+- Follow the instructions and after a restart of KNIME the OpenMS nodes will be available in the Node repository under
+  "Community Nodes".
 
 #### KNIME concepts
 
+A workflow is a sequence of computational steps applied to a single or multiple input data to process and analyze the
+data. In KNIME such workflows are implemented graphically by connecting so-called nodes. A node represents a single
+analysis step in a workflow. Nodes have input and output ports where the data enters the node or the results are provided
+for other nodes after processing, respectively. KNIME distinguishes between different port types, representing different
+types of data. The most common representation of data in KNIME are tables (similar to an excel sheet). Ports that accept
+tables are marked with a small triangle. For OpenMS nodes, we use a different port type, so called file ports, representing
+complete files. Those ports are marked by a small blue box. Filled blue boxes represent mandatory inputs and empty blue
+boxes optional inputs. The same holds for output ports, despite you can deactivate them in the configuration dialog
+(double-click on node) under the **OutputTypes** tab. After execution, deactivated ports will be marked with a red cross and
+downstream nodes will be inactive (not configurable).
+
+A typical OpenMS workflow in KNIME can be divided in two conceptually different parts:
+
+- Nodes for signal and data processing, filtering and data reduction. Here, files are passed between nodes. Execution
+  times of the individual steps are typically longer for these types of nodes as they perform the main computations.
+- Downstream statistical analysis and visualization. Here, tables are passed between nodes and mostly internal KNIME
+  nodes or nodes from third-party statistics plugins are used. The transfer from files (produced by OpenMS) and tables
+  usually happens with our provided Exporter and Reader nodes (e.g. MzTabExporter followed by MzTabReader).
+
+Nodes can have three different states, indicated by the small traffic light below the node.
+- Inactive, failed, and not yet fully configured nodes are marked red.
+- Configured but not yet executed nodes are marked yellow.
+- Successfully executed nodes are marked green.
+
+If the node execution fails, the node will switch to the red state. Other anomalies and warnings like missing information
+or empty results will be presented with a yellow exclamation mark above the traffic light. Most nodes will be configured
+as soon as all input ports are connected. Some nodes need to know about the output of the predecessor and may stay red
+until the predecessor was executed. If nodes still remain in a red state, probably additional parameters have to be
+provided in the configuration dialog that can neither be guessed from the data nor filled with sensible defaults. In
+this case, or if you want to customize the default configuration in general, you can open the configuration dialog of a
+node with a double-click on the node. For all OpenMS nodes you will see a configuration dialog like the one shown in
+below figure.
+
+|![Node configuration dialog of an OpenMS node](../images/openms-user-tutorial/knime-setup/knime_configure_dialog.png)|
+|:--:|
+|Figure 6: Node configuration dialog of an OpenMS node|
+
+```{tip}
+OpenMS distinguishes between normal parameters and advanced parameters. Advanced parameters are by default hidden from
+the users since they should only rarely be customized. In case you want to have a look at the parameters or need to
+customize them in one of the tutorials you can show them by clicking on the checkbox **Show advanced parameter**
+in the lower part of the dialog. Afterwards the parameters are shown in a light gray color.
+```
+
+The dialog shows the individual parameters, their current value and type, and, in the lower part of the dialog, the
+documentation for the currently selected parameter. Please also note the tabs on the top of the configuration dialog.
+In the case of OpenMS nodes, there will be another tab called OutputTypes. It contains dropdown menus for every output
+port that let you select the output filetype that you want the node to return (if the tool supports it). For optional
+output ports you can select Inactive such that the port is crossed out after execution and the associated generation of
+the file and possible additional computations are not performed. Note that this will deactivate potential downstream
+nodes connected to this port.
+
 #### Overview of the graphical user interface
 
+|![The KNIME workbench](../images/openms-user-tutorial/knime-setup/knime_workbench_marked.png)|
+|:--:|
+|Figure 7: The KNIME workbench|
+
+The graphical user interface (GUI) of KNIME consists of different components or so-called panels that are shown in
+above image. We will briefly introduce the individual panels and their purposes below.
+
+##### Workflow Editor
+
+The workflow editor is the central part of the KNIME GUI. Here you assemble the workflow by adding nodes from the Node
+Repository via ”drag & drop”. For quick creation of a workflow, note that double-clicking on a node in the repository
+automatically connects it to the selected node in the workbench (connecting all the inputs with as many fitting outputs
+of the last node). Manually, nodes can be connected by clicking on the output port of one node and dragging the edge
+until releasing the mouse at the desired input port of the next node. Deletions are possible by selecting nodes and/or
+edges and pressing <kbd>DEL</kbd> or <kbd>Fn</kbd> + <kbd>Backspace</kbd> depending on your OS and settings. Multiselection
+happens via dragging rectangles with the mouse or adding elements to the selection by clicking them while holding down
+<kbd>Ctrl</kbd>.
+
+##### KNIME Explorer
+
+Shows a list of available workflows (also called workflow projects). You can open a workflow by double-clicking it. A
+new workflow can be created with a right-click in the Workflow Explorer followed by choosing **New KNIME Workflow**
+from the appearing context menu. Remember to save your workflow often with the <kbd>Ctrl</kbd> + <kbd>S</kbd> shortcut.
+
+##### Workflow Coach (since KNIME 3.2.1)
+
+Shows a list of suggested following nodes, based on the last added/clicked nodes. When you are not sure which node to
+choose next, you have a reasonable suggestion based on other users behavior there. Connect them to the last node with a
+double-click.
+
+##### Node Repository
+
+Shows all nodes that are available in your KNIME installation. Every plugin you install will provide new nodes that can
+be found here. The OpenMS nodes can be found in **Community Node** > **OpenMS** Nodes for managing files (e.g., Input
+Files or Output Folders) can be found in **Community Nodes** > **GenericKnimeNode**. You can search the node repository
+by typing the node name into the small text box in the upper part of the node repository.
+
+##### Outline
+
+The Outline panel contains a small overview of the complete workflow. While of limited use when working on a small
+workflow, this feature is very helpful as soon as the workflows get bigger. You can adjust the zoom level of the explorer
+by adjusting the percentage in the toolbar at the top of KNIME.
+
+##### Console
+
+In the console panel, warning and error messages are shown. This panel will provide helpful information if one of the
+nodes failed or shows a warning sign.
+
+##### Node Description
+
+As soon as a node is selected, the Node Description window will show the documentation of the node including
+documentation for all its parameters and especially their in- and outputs, such that you know what types of data nodes
+may produce or expect. For OpenMS nodes you will also find a link to the tool page of the online documentation.
+
 #### Creating workflows
 
+Workflows can easily be created by a right click in the Workflow Explorer followed by clicking on **New KNIME workflow**.
+
 #### Sharing workflows
 
+To be able to share a workflow with others, KNIME supports the import and export of complete workflows. To export a
+workflow, select it in the Workflow Explorer and select **File** > **Export KNIME Workflow**. KNIME will export
+workflows as a _knwf_ file containing all the information on nodes, their connections, and their parameter configuration.
+
+Those *knwf* files can again be imported by selecting:
+
+**File** > **Import KNIME Workflow**
+
+```{note}
+For your convenience we added all workflows discussed in this tutorial to the **Workflows** folder on the USB Stick.
+ Additionally, the workflow files can be found on [workflow downloads](../downloads.md#workflows). If you want to check
+ your own workflow by comparing it to the solution or got stuck, simply import the full workflow from the corresponding
+ *knwf* file and after that double-click it in your KNIME Workflow repository to open it.
+```
+
 #### Duplicating workflows
 
+In this tutorial, a lot of the workflows will be created based on the workflow from a previous task. To keep the
+intermediate workflows, we suggest you create copies of your workflows so you can see the progress. To create a copy of
+your workflow, save it, close it and follow the next steps.
+
+- Right click on the workflow you want to create a copy of in the Workflow Explorer and select **Copy**.
+- Right click again somewhere on the workflow explorer and select **Paste**.
+- This will create a workflow with same name as the one you copied with a (2) appended.
+- To distinguish them later on you can easily rename the workflows in the Workflow Explorer by right clicking on the
+  workflow and selecting **Rename**.
+
+```{note}
+To rename a workflow it has to be closed, too.
+```
+
 #### A minimal workflow
 
+Let us now start with the creation of a simple workflow. As a first step, we will gather some basic
+information about the data set before starting the actual development of a data analysis workflow. This minimal workflow
+can also be used to check if all requirements are met and that your system is compatible.
+
+- Create a new workflow.
+- Add an Input File node and an Output Folder node (to be found in **Community Nodes** > **GenericKnimeNodes** > **IO**
+  and a FileInfo node (to be found in the category **Community Node** > **OpenMS** > **File Handling**)  to the workflow.
+- Connect the Input File node to the FileInfo node, and the first output port of the FileInfo node to the Output Folder
+  node.
+
+```{tip}
+In case you are unsure about which node port to use, hovering the cursor over the port in question will display the port
+name and what kind of input it expects.
+```
+The complete workflow is shown in below image. `FileInfo` can produce two different kinds of output files.
+
+|![A minimal workflow calling FileInfo on a single file.](../images/openms-user-tutorial/knime-setup/minimal_FileInfo.svg)|
+|:--:|
+|Figure 8: A minimal workflow calling `FileInfo` on a single file.|
+
+- All nodes are still marked red, since we are missing an actual input file. Double-click the Input File node and select
+  **Browse**. In the file system browser select **Example_Data** > **Introduction** > **datasets** > **tiny** > **velos005614.mzML**
+  and click **Open**. Afterwards close the dialog by clicking **Ok**.
+
+```{note}
+Make sure to use the “tiny” version this time, not “small”, for the sake of faster workflow execution.
+```
+- The **Input File** node and the **FileInfo** node should now have switched to yellow, but the **Output Folder** node is still red.
+  Double-click on the **Output Folder** node and click on **Browse** to select an output directory for the generated data.
+- Great! Your first workflow is now ready to be run. Press <kbd>&uarr;</kbd> + <kbd>F7</kbd> (shift key + F7; or the
+  button with multiple green triangles in the KNIME Toolbar) to execute the complete workflow. You can also right click
+  on any node of your workflow and select <kbd>Execute</kbd> from the context menu.
+- The traffic lights tell you about the current status of all nodes in your workflow. Currently running tools show either
+  a progress in percent or a moving blue bar, nodes waiting for data show the small word “queued”, and successfully
+  executed ones become green. If something goes wrong (e.g., a tool crashes), the light will become red.
+- In order to inspect the results, you can just right-click the Output Folder node and select **View: Open the output folder**
+  You can then open the text file and inspect its contents.  You will find some basic information of the data contained
+  in the mzML file, e.g., the total number of spectra and peaks, the RT and m/z range, and how many MS1 and MS2 spectra
+  the file contains.
+
+Workflows are typically constructed to process a large number of files automatically. As a simple example, consider you
+would like to convert multiple Thermo Raw files into the mzML format. We will now modify the workflow to compute the
+same information on three different files and then write the output files to a folder.
+
+- We start from the previous workflow.
+- First we need to replace our single input file with multiple files. Therefore we add the Input Files node from the
+  category **Community Nodes** > **GenericKnimeNodes** > **IO**.
+- To select the files we double-click on the Input Files node and click on **Add**. In the filesystem browser we select
+  all three files from the directory **Example_Data** > **Introduction** > **datasets** > **tiny**. And close the dialog
+  with **Ok**.
+- We now add two more nodes: the **ZipLoopStart** and the **ZipLoopEnd** node from the category
+  **Community Nodes** > **GenericKnimeNodFlow** > **Flow**.
+- Afterwards we connect the **Input Files** node to the first port of the **ZipLoopStart** node, the first port of the **ZipLoopStart**
+  node to the **FileConverter** node, the first output port of the **FileConverter** node to the first input port of the
+  **ZipLoopEnd** node, and the first output port of the **ZipLoopEnd** node to the **Output Folder** node (NOT to the Output File).
+
+The complete workflow is shown in below figure.
+
+|![A minimal workflow calling the FileConverter on multiple Thermo Raw files in a loop](../images/openms-user-tutorial/knime-setup/minimal_RawFileConverter_Loop.svg)|
+|:--:|
+|Figure 9: A minimal workflow calling the FileConverter on multiple Thermo Raw files in a loop|
+
+Execute the workflow and inspect the output as before.
+
+In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** do, here is a brief explanation:
+
+- The **Input Files** node passes a list of files to the ZipLoopStart node.
+- The ZipLoopStart node takes the files as input, but passes the single files sequentially (that is: one after the other)
+  to the next node.
+- The ZipLoopEnd collects the single files that arrive at its input port. After all files have been processed, the collected
+  files are passed again as file list to the next node that follows.
+
 #### Digression: Working with chemical structures
 
+Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[7]
+or CDK[8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
+In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
+Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification),
+a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine
+can be written as the SMILES string C[C@H](N)C(O)=O. As we will discuss later, all OpenMS tools that perform metabolite
+identification will report SMILES as part of their result, which can then be further processed and visualized using RDKit
+and KNIME.
+
 #### Advanced topic: Metanodes
 
 #### Advanced topic: R integration
@@ -447,6 +707,17 @@ BiocManager::install(c("MSstats"))
 
 ## References
 
-## Footnotes
+[^1]: OpenMS, OpenMS home page [online].
+
+[^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
+O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, OpenMS - an opensource software framework for mass spectrometry., BMC bioinformatics 9(1)
+(2008), doi:10.1186/1471-2105-9-163. 7, 83
+
+[^3]: H. L. Röst, T. Sachsenberg, S. Aiche, C. Bielow, H. Weisser, F. Aicheler, S. Andreotti,
+H.-C. Ehrlich, P. Gutenbrunner, E. Kenar, et al., OpenMS: a flexible open-source
+software platform for mass spectrometry data analysis, Nature Methods 13(9),
+741–748 (2016). 7
 
-[^1]: only a selected RT and m/z range was extracted using the TOPP tool `FileFilter`
+[^4]: O. Kohlbacher, K. Reinert, C. Gröpl, E. Lange, N. Pfeifer, O. Schulz-Trieglaff, and
+M. Sturm, TOPP–the OpenMS proteomics pipeline., Bioinformatics 23(2) (Jan.
+2007). 7, 83

From 27a4d5534eb1c0d0d457b3230937187b28873ee9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 13:46:44 +0930
Subject: [PATCH 057/183] fix references

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8c026b6f..9b8aaf4a 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -3,11 +3,11 @@ OpenMS User Tutorial
 
 ## General Remarks
 
-- This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package [^1].
+- This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package[^1].
 
-- OpenMS [^2, ^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS[^2][^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
-- In order to facilitate workflow construction, OpenMS was integrated into KNIME [^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView [^6].
+- In order to facilitate workflow construction, OpenMS was integrated into KNIME[^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView[^6].
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 

From 03bef377899dc10551623cb8a14c16bd24c626d9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 13:52:11 +0930
Subject: [PATCH 058/183] fix references2

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 9b8aaf4a..0ef57805 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -5,7 +5,7 @@ OpenMS User Tutorial
 
 - This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package[^1].
 
-- OpenMS[^2][^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS[^2],[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
 - In order to facilitate workflow construction, OpenMS was integrated into KNIME[^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView[^6].
 

From 7517a4d6e25a01daa0da64c2d57bbffe427c0707 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 13:58:22 +0930
Subject: [PATCH 059/183] fix references3

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 0ef57805..898e6b7c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -5,7 +5,7 @@ OpenMS User Tutorial
 
 - This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package[^1].
 
-- OpenMS[^2],[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS[^2]^,^[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
 - In order to facilitate workflow construction, OpenMS was integrated into KNIME[^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView[^6].
 
@@ -515,7 +515,7 @@ In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** d
 #### Digression: Working with chemical structures
 
 Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[7]
-or CDK[8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
+or CDK[^8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
 In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
 Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification),
 a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine

From 603aefc5525e35323d43154341cbdc58c48f7944 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 14:03:39 +0930
Subject: [PATCH 060/183] fix references4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 898e6b7c..b2575634 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -5,7 +5,7 @@ OpenMS User Tutorial
 
 - This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package[^1].
 
-- OpenMS[^2]^,^[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS[^2]<sup>,</sup>[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
 - In order to facilitate workflow construction, OpenMS was integrated into KNIME[^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView[^6].
 

From bc32460097b057343dcfd9744c85d8fc86e0d50c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 14:22:44 +0930
Subject: [PATCH 061/183] add metabo image folder and added task admonition

---
 .../metabo/structures_filter_results.png      | Bin 0 -> 222842 bytes
 .../metabo/structures_filter_workflow.png     | Bin 0 -> 34042 bytes
 .../openms-user-tutorial.md                   |  62 ++++++++++++++++--
 3 files changed, 58 insertions(+), 4 deletions(-)
 create mode 100644 docs/images/openms-user-tutorial/metabo/structures_filter_results.png
 create mode 100644 docs/images/openms-user-tutorial/metabo/structures_filter_workflow.png

diff --git a/docs/images/openms-user-tutorial/metabo/structures_filter_results.png b/docs/images/openms-user-tutorial/metabo/structures_filter_results.png
new file mode 100644
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b2575634..f58ac317 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -5,7 +5,7 @@ OpenMS User Tutorial
 
 - This handout will guide you through an introductory tutorial for the OpenMS/TOPP software package[^1].
 
-- OpenMS[^2]<sup>,</sup>[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”) [^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
+- OpenMS[^2]<sup>,</sup>[^3] is a versatile open-source library for mass spectrometry data analysis. Based on this library, we offer a collection of command-line tools ready to be used by end users. These so-called TOPP tools (short for ”The OpenMS Pipeline”)[^4] can be understood as small building blocks of arbitrarily complex data analysis workflows.
 
 - In order to facilitate workflow construction, OpenMS was integrated into KNIME[^5], the Konstanz Information Miner, an open-source integration platform providing a powerful and flexible workflow system combined with advanced data analytics, visualization, and report capabilities. Raw MS data as well as the results of data processing using TOPP can be visualized using TOPPView[^6].
 
@@ -517,14 +517,68 @@ In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** d
 Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[7]
 or CDK[^8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
 In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
-Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification),
-a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine
-can be written as the SMILES string C[C@H](N)C(O)=O. As we will discuss later, all OpenMS tools that perform metabolite
+Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string C[C@H](N)C(O)=O. As we will discuss later, all OpenMS tools that perform metabolite
 identification will report SMILES as part of their result, which can then be further processed and visualized using RDKit
 and KNIME.
 
+|![ Workflow to visualize a list of SMILES strings and filter them by predefined substructures](../images/openms-user-tutorial/metabo/structures_filter_workflow.png)|
+|:--:|
+|Figure 10: Workflow to visualize a list of SMILES strings and filter them by predefined substructures|
+
+Perform the following steps to build the workflow shown in the above figure. You will use this workflow to visualize a
+list of SMILES strings and filter them by predefined substructures:
+
+- Add the node File Reader, open the node configuration dialog and select the file **smiles.csv**. This file has been
+  exported from the Human Metabolome Database (HMDB) and contains the portion of the human metabolome that has been
+  detected and quantified. The file preview on the bottom of the dialog shows that each compound is given by its HMDB
+  accession, compound name, and SMILES string. Click on the column header ’SMILES’ to change its properties. Change the
+  column type from ’string’ to ’smiles’ and close the dialog with **Ok**. Afterwards the SMILES column will be
+  visualized as chemical structures instead of text directly within all KNIME tables.
+- Add the node `RDKit From Molecule` and connect it to the `File Reader`. This node will use the provided `SMILES`
+  strings to add an additional column that is required by RDKit.
+- Add the node `RDKit Functional Group Filter` and open the node configuration dialog. You can use this dialog to filter
+  the compounds by any combination of functional groups. In this case we want to find all compounds that contain at
+  least one aromatic carboxylic acid group. To do this, set this group as active and choose ’¿=’ and ’1’.
+- Connect the first output port (Molecules passing the filter) to a `CSV Writer` node to save the filtered metabolites
+  to a file. Right click **RDKit Functional Group Filter** and select the view ’Molecules passing the filter’ to inspect
+  the selected compounds in KNIME. How many compounds pass the chosen filter, see below figure.
+
+
+The following figure shows resulting list of compounds that contains at least one aromatic carboxylic acid group.
+
+|![Resulting list of compounds that contains at least one aromatic carboxylic acid group](../images/openms-user-tutorial/metabo/structures_filter_results.png)|
+|:--:|
+|Figure 11:  Resulting list of compounds that contains at least one aromatic carboxylic acid group.|
+
 #### Advanced topic: Metanodes
 
+Workflows can get rather complex and may contain dozens or even hundreds of nodes. KNIME provides a simple way to
+improve handling and clarity of large workflows:
+
+**Metanodes** allow to bundle several nodes into a single **Metanode**.
+
+```{task}
+Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw
+a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
+```{tip}
+There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
+context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.
+The previously selected nodes are now contained in the **Metanode**. Double-clicking on the **Metanode** will display
+the contained nodes in a new tab window.
+```
+
+```{task}
+Create the Metanode to let it behave like an encapsulated single node. First select the **Metanode**, open the context
+menu (right-click) and select **Metanode** > **Wrap**. The differences between Metanodes and their wrapped counterparts
+are marginal (and only apply when exposing user inputs and workflow variables). Therefore we suggest to use standard
+Metanodes to clean up your workflow and cluster common subparts until you actually notice their limits.
+```
+
+```{task}
+Undo the packaging. First select the (**Wrapped**) **Metanode**, open the context menu (right-click) and select
+**(Wrapped) Metanode** > **Expand**.
+```
+
 #### Advanced topic: R integration
 
 ## Label-free quantification of peptides

From 0eeff8a8047345b34eebab19acd714edcdbd9d2a Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 14:48:18 +0930
Subject: [PATCH 062/183] fix render of fig 9

---
 .../Minimal_RawFileConverter_Loop.png           | Bin 0 -> 21796 bytes
 .../openms-user-tutorial.md                     |   2 +-
 2 files changed, 1 insertion(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.png

diff --git a/docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.png b/docs/images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.png
new file mode 100644
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HcmV?d00001

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index f58ac317..1f8dd742 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -498,7 +498,7 @@ same information on three different files and then write the output files to a f
 
 The complete workflow is shown in below figure.
 
-|![A minimal workflow calling the FileConverter on multiple Thermo Raw files in a loop](../images/openms-user-tutorial/knime-setup/minimal_RawFileConverter_Loop.svg)|
+|![A minimal workflow calling the FileConverter on multiple Thermo Raw files in a loop](../images/openms-user-tutorial/knime-setup/Minimal_RawFileConverter_Loop.png)|
 |:--:|
 |Figure 9: A minimal workflow calling the FileConverter on multiple Thermo Raw files in a loop|
 

From 3ea84bded413f1fc66ab2aaac2995468fb98ba6d Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 14:59:02 +0930
Subject: [PATCH 063/183] trying to fix task admonition rendering

---
 .../openms-user-tutorial.md                          | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 1f8dd742..fdc87500 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -528,12 +528,12 @@ and KNIME.
 Perform the following steps to build the workflow shown in the above figure. You will use this workflow to visualize a
 list of SMILES strings and filter them by predefined substructures:
 
-- Add the node File Reader, open the node configuration dialog and select the file **smiles.csv**. This file has been
+- Add the node File Reader, open the node configuration dialog and select the file `smiles.csv`. This file has been
   exported from the Human Metabolome Database (HMDB) and contains the portion of the human metabolome that has been
   detected and quantified. The file preview on the bottom of the dialog shows that each compound is given by its HMDB
-  accession, compound name, and SMILES string. Click on the column header ’SMILES’ to change its properties. Change the
-  column type from ’string’ to ’smiles’ and close the dialog with **Ok**. Afterwards the SMILES column will be
-  visualized as chemical structures instead of text directly within all KNIME tables.
+  accession, compound name, and SMILES string. Click on the column header **SMILES** to change its properties. Change the
+  column type from **string** to **smiles** and close the dialog with **Ok**. Afterwards the **SMILES** column will be
+  visualized as chemical structures instead of text directly within all **KNIME** tables.
 - Add the node `RDKit From Molecule` and connect it to the `File Reader`. This node will use the provided `SMILES`
   strings to add an additional column that is required by RDKit.
 - Add the node `RDKit Functional Group Filter` and open the node configuration dialog. You can use this dialog to filter
@@ -558,8 +558,8 @@ improve handling and clarity of large workflows:
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
 ```{task}
-Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw
-a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
+Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
+```
 ```{tip}
 There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
 context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.

From d5a8d1e5b7ac942e9f3dcc831af49334d8d26b16 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 15:10:20 +0930
Subject: [PATCH 064/183] added html admonitions to conf.py
 myst-enable-extensions. Structured task admonition

---
 conf.py                                                     | 1 +
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 ++++--
 2 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/conf.py b/conf.py
index 8554f1d9..7ffb2807 100644
--- a/conf.py
+++ b/conf.py
@@ -44,6 +44,7 @@
   "linkify",
   "replacements",
   "linkify_fuzzy_links",
+  "html_admonition",
 ]
 
 autosummary_generate = True
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index fdc87500..f0763e92 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -557,9 +557,11 @@ improve handling and clarity of large workflows:
 
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
-```{task}
+<div class="admonition task" name="html-admonition">
+<p class="title">Task</p>
 Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
-```
+</div>
+
 ```{tip}
 There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
 context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.

From 46a62414365e97ba68c84ad9663004e9a800c2ea Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 15:49:51 +0930
Subject: [PATCH 065/183] tried to add tip inside task admonition

---
 .../openms-user-tutorial.md                   | 20 ++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index f0763e92..c40ab92f 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -558,28 +558,30 @@ improve handling and clarity of large workflows:
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
 <div class="admonition task" name="html-admonition">
-<p class="title">Task</p>
+<p class="title"><b>Task</b></p>
 Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
-</div>
-
-```{tip}
+<div class="admonition tip" name="html-admonition">
+<p class="title"><b></b></p>
 There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
 context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.
 The previously selected nodes are now contained in the **Metanode**. Double-clicking on the **Metanode** will display
 the contained nodes in a new tab window.
-```
+</div>
+</div>
 
-```{task}
+<div class="admonition task" name="html-admonition">
+<p class="title"><b>Task</b></p>
 Create the Metanode to let it behave like an encapsulated single node. First select the **Metanode**, open the context
 menu (right-click) and select **Metanode** > **Wrap**. The differences between Metanodes and their wrapped counterparts
 are marginal (and only apply when exposing user inputs and workflow variables). Therefore we suggest to use standard
 Metanodes to clean up your workflow and cluster common subparts until you actually notice their limits.
-```
+</div>
 
-```{task}
+<div class="admonition task" name="html-admonition">
+<p class="title"><b>Task</b></p>
 Undo the packaging. First select the (**Wrapped**) **Metanode**, open the context menu (right-click) and select
 **(Wrapped) Metanode** > **Expand**.
-```
+</div>
 
 #### Advanced topic: R integration
 

From acadc9b212d2f630884d99ecaa5566e04bdcff84 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 15:58:07 +0930
Subject: [PATCH 066/183] fix rendering of bold text and title for tip
 admonition inside task admonition

---
 .../openms-user-tutorial.md                               | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c40ab92f..b644ab6c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -561,10 +561,10 @@ improve handling and clarity of large workflows:
 <p class="title"><b>Task</b></p>
 Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
 <div class="admonition tip" name="html-admonition">
-<p class="title"><b></b></p>
-There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
-context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.
-The previously selected nodes are now contained in the **Metanode**. Double-clicking on the **Metanode** will display
+<p class="title"><b>Tip</b></p>
+There is a <b>Select Loop</b> option when you right-click a node in a loop, that does exactly that for you. Then, open the
+context menu (right-click on a node in the selection) and select <b>Create Metanode</b>. Enter a caption for the <b>Metanode</b>.
+The previously selected nodes are now contained in the <b>Metanode</b>. Double-clicking on the <b>Metanode</b> will display
 the contained nodes in a new tab window.
 </div>
 </div>

From aacbb9ca085a9609b5aecfccf72af0761c9c65cc Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 16:03:43 +0930
Subject: [PATCH 067/183] trying to make title in admonition more visible

---
 _static/css/custom.css                                       | 4 ++++
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 50ef9f6b..38fa8cd1 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -1,3 +1,7 @@
 div.highlight {
   background-color: #f6f8fa;
 }
+
+.task {
+  background-color: #c000c81a;
+}
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b644ab6c..87a47ec4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -558,10 +558,10 @@ improve handling and clarity of large workflows:
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
 <div class="admonition task" name="html-admonition">
-<p class="title"><b>Task</b></p>
+<p class="admonition-title"><b>Task</b></p>
 Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
 <div class="admonition tip" name="html-admonition">
-<p class="title"><b>Tip</b></p>
+<p class="admonition-title"><b>Tip</b></p>
 There is a <b>Select Loop</b> option when you right-click a node in a loop, that does exactly that for you. Then, open the
 context menu (right-click on a node in the selection) and select <b>Create Metanode</b>. Enter a caption for the <b>Metanode</b>.
 The previously selected nodes are now contained in the <b>Metanode</b>. Double-clicking on the <b>Metanode</b> will display

From 9e4cd92ab3b396c4fb12d53eef6e0dc7e38644e4 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 16 Jul 2022 17:06:03 +0930
Subject: [PATCH 068/183] added labelfree images

---
 .../labelfree/PepConsensusId.png              | Bin 0 -> 3138911 bytes
 .../labelfree/PepIdFDR.png                    | Bin 0 -> 22034 bytes
 .../openms-user-tutorial.md                   | 205 +++++++++++++++++-
 3 files changed, 198 insertions(+), 7 deletions(-)
 create mode 100644 docs/images/openms-user-tutorial/labelfree/PepConsensusId.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/PepIdFDR.png

diff --git a/docs/images/openms-user-tutorial/labelfree/PepConsensusId.png b/docs/images/openms-user-tutorial/labelfree/PepConsensusId.png
new file mode 100644
index 0000000000000000000000000000000000000000..d48a817ee2ac660d9201a98231a8d207caaedf63
GIT binary patch
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 87a47ec4..3a9653bf 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -570,31 +570,222 @@ the contained nodes in a new tab window.
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="title"><b>Task</b></p>
-Create the Metanode to let it behave like an encapsulated single node. First select the **Metanode**, open the context
-menu (right-click) and select **Metanode** > **Wrap**. The differences between Metanodes and their wrapped counterparts
+<p class="admonition-title"><b>Task</b></p>
+Create the Metanode to let it behave like an encapsulated single node. First select the <b>Metanode</b>, open the context
+menu (right-click) and select <b>Metanode</b> > <b>Wrap</b>. The differences between Metanodes and their wrapped counterparts
 are marginal (and only apply when exposing user inputs and workflow variables). Therefore we suggest to use standard
 Metanodes to clean up your workflow and cluster common subparts until you actually notice their limits.
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="title"><b>Task</b></p>
-Undo the packaging. First select the (**Wrapped**) **Metanode**, open the context menu (right-click) and select
-**(Wrapped) Metanode** > **Expand**.
+<p class="admonition-title"><b>Task</b></p>
+Undo the packaging. First select the (<b>Wrapped</b>) <b>Metanode</b>, open the context menu (right-click) and select <b>(Wrapped) Metanode</b> > <b>Expand</b>.
 </div>
 
 #### Advanced topic: R integration
 
+KNIME provides a large number of nodes for a wide range of statistical analysis, machine learning, data processing, and
+visualization. Still, more recent statistical analysis methods, specialized visualizations or cutting edge algorithms
+may not be covered in KNIME. In order to expand its capabilities beyond the readily available nodes, external scripting
+languages can be integrated. In this tutorial, we primarily use scripts of the powerful statistical computing language R.
+Note that this part is considered advanced and might be difficult to follow if you are not familiar with R. In this case
+you might skip this part.
+
+**R View (Table)** allows to seamlessly include R scripts into KNIME. We will demonstrate on a minimal. We will
+demonstrate on a minimal example how such a script is integrated.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the
+default settings and execute the node. The table contains four columns, each containing random coordinates and one column
+containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect
+the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and
+configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
+or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> >
+<b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin
+directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).
+
+If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R
+installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In windows
+explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
+
+If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and
+second coordinates and color them according to their cluster number. In R this can be done in a single line. In the
+<b>R view (Table)</b> text editor, enter the following code:
+
+<code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code>
+
+**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name
+<code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first
+specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function
+we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b>
+(denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the
+plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case
+it is the <code>Cluster Membership</code> column).
+
+Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+</div>
+
+```{note}
+Note that we needed to put some extra quotes around `Cluster Membership`. If we omit those, R would interpret the column
+name only up to the first space `(knime.in$Cluster)` which is not present in the table and leads to an error. Quotes are
+regularly needed if column names contain spaces, tabs or other special characters like $ itself.
+```
+
 ## Label-free quantification of peptides
 
 ### Introduction
 
+In the following chapter, we will build a workflow with OpenMS / KNIME to quantify a label-free experiment. Label-free
+quantification is a method aiming to compare the relative amounts of proteins or peptides in two or more samples. We will
+start from the minimal workflow of the last chapter and, step-by-step, build a label-free quantification workflow.
+
 ### Peptide identification
 
+As a start, we will extend the minimal workflow so that it performs a peptide identification using the OMSSA[^9] search
+engine. Since OpenMS version 1.10, OMSSA is included in the OpenMS installation, so you do not need to  download and
+install it yourself.
+
+Let’s start by replacing the input files in our **Input Files** node by the three mzML files in
+**Example Data** > **Labelfree** > **datasets** > **lfqxspikeinxdilutionx1-3.mzML**. This is a reduced toy dataset where
+each of the three runs contains a constant background of S. `pyogenes` peptides as well as human spike-in peptides in
+different concentrations. [^10]
+
+- Instead of FileInfo, we want to perform OMSSA identification, so we simply replace the `FileInfo` node with the
+  `OMSSAAdapter` node **Community Nodes** > **OpenMS** > **Identification**, and we are almost done. Just make sure you
+  have connected the `ZipLoopStart` node with the `in` port of the `OMSSAAdapter` node.
+- OMSSA, like most mass spectrometry identification engines, relies on searching the input spectra against sequence
+  databases. Thus, we need to introduce a search database input. As we want to use the same search database for all of
+  our input files, we can just add a single `Input File` node to the workflow and connect it directly with the
+  `OMSSAAdapter database` port. KNIME will automatically reuse this Input node each time a new ZipLoop iteration is
+  started. In order to specify the database,
+  **Example_Data** > **Labelfree** > **databases** > select **s_pyo_sf370_potato_human_target_decoy_with_contaminants.fasta**,
+  and we have a very basic peptide identification workflow.
+
+  ```{note}
+  You might also want to save your new identification workflow under a different name. Have a look at [duplicating workflows](#duplicating-workflows)
+  for information on how to create copies of workflows.
+  ```
+- The result of a single OMSSA run is basically a number of peptide-spectrum-matches (PSM) with a score each, and these
+  will be stored in an idXML file. Now we can run the pipeline and after execution is finished, we can have a first look
+  at the the results: just open the input files folder with a file browser and from there open an mzML file in **TOPPView**.
+- Here, annotate this spectrum data file with the peptide identification results. Choose **Tools** > **Annonate with identification**
+  from the menu and select the idXML file that **OMSSAAdapter** generated (it is located within the output directory that
+  you specified when starting the pipeline).
+- On the right, select the tab **Identification view**. All identified peptides can be seen using this view. User can also
+  browse the corresponding MS2 spectra.
+
+  ```{note}
+  Opening the output file of `OMSSAAdapter` (the idXML file) directly is also possible, but the direct visusalisation of
+  an idXML files is less useful.
+  ```
+- The search results stored in the idXML file can also be read back into a KNIME table for inspection and subsequent
+  analyses: Add a `TextExporter` node from **Community Nodes** > **OpenMS** > **File Handling** to your workflow and
+  connect the output port of your `OMSSAAdapter` (the same port `ZipLoopEnd` is connected to) to its input port. This
+  tool will convert the idXML file to a more human-readable text file which can also be read into a KNIME table using
+  the `IDTextReader` node. Add an `IDTextReader` node(**Community Nodes** > **OpenMS** > **Conversion**) after
+  **TextExporter** and execute it. Now you can right click `IDTextReader` and select **ID Table** to browse your peptide
+  identifications.
+- From here, you can use all the tools KNIME offers for analyzing the data in this table. As a simple example, add a
+  `Histogram (local)` node (from category **Views - Local (Swing)**) node after `IDTextReader`, double-click it, select
+  `peptide_charge` as Histogram column, hit **OK**, and execute it. Right-clicking and selecting
+  **Interactive View: Histogram view** will open a plot showing the charge state distribution of your identifications.
+
+In the next step, we will tweak the parameters of OMSSA to better reflect the instrument’s accuracy. Also, we will
+extend our pipeline with a false discovery rate (FDR) filter to retain only those identifications that will yeild an
+FDR of < 1 %.
+
+- Open the configuration dialog of `OMSSAAdapter`. The dataset was recorded using an LTQ Orbitrap XL mass spectrometer,
+  set the precursor mass tolerance to a smaller value, say 5 ppm. Set `precursor_mass_tolerance` to 5 and
+  `precursor_error_units` to `ppm`.
+
+  ```{note}
+  Whenever you change the configuration of a node, the node as well as all its successors will be reset to the Configured
+  state (all node results are discarded and need to be recalculated by executing the nodes again).
+  ```
+
+- Set `max_precursor_charge` to 5, in order to also search for peptides with charges up to 5.
+- Add `Carbamidomethyl (C)` as fixed modification and `Oxidation(M)` as variable modification.
+
+  ```{note}
+  To add a modification click on the empty value field in the configuration dialog to open the list editor dialog. In the
+  new dialog click **Add**. Then select the newly added modification to open the drop down list where you can select the
+  the correct modification.
+  ```
+- A common step in analysis is to search not only against a regular protein database, but to also search against a decoy
+  database for FDR estimation. The fasta file we used before already contains such a decoy database. For OpenMS to know
+  which OMSSA PSM came from which part of the file (i.e. target versus decoy), we have tso index the results. To this end,
+  extend the workflow with a `PeptideIndexer` node **Community Nodes** > **OpenMS** > **ID Processing**. This node needs
+  the idXML as input as well as the database file (see below figure).
+
+  ```{tip}
+  You can direct the files of an `Input File` node to more than just one destination port.
+  ```
+- The decoys in the database are prefixed with “DECOY_”, so we have to set `decoy_string` to `DECOY_` and `decoy_string_position`
+  to `prefix` in the configuration dialog of `PeptideIndexer`.
+- Now we can go for the FDR estimation, which the `FalseDiscoveryRate` node will calculate for us (you will find it in
+  **Community Nodes** > **OpenMS** > **ID Processing**).
+- In order to set the FDR level to 1%, we need an `IDFilter` node from **Community Nodes** > **OpenMS** > **ID Processing**.
+  Configuring its parameter score `→pep` to 0.01 will do the trick. The FDR calculations (embedded in the idXML) from
+  the `FalseDiscoveryRate` node will go into the *in* port of the `IDFilter` node.
+- Execute your workflow and inspect the results using `IDTextReader` like you did before. How many peptides did you
+  identify at this FDR threshold?
+
+  ```{note}
+  The finished identification workflow is now sufficiently complex that we might want to encapsulate it in a Metanode.
+  For this, select all nodes inside the ZipLoop (including the **Input File** node) and right-click to select
+  **Collapse into Metanode** and name it ID. Metanodes are useful when you construct even larger workflows and want to
+  keep an overview.
+
+  ```
+
+  The below images shows OMSSA ID pipeline including FDR filtering.
+
+  |![OMSSA ID pipeline including FDR filtering](../images/openms-user-tutorial/labelfree/PepIDFDR.png)|
+  |:--:|
+  |Figure 12: OMSSA ID pipeline including FDR filtering|
+
+
 #### Bonus task: Identification using several search engines
 
+```{note}
+If you are ahead of the tutorial or later on, you can further improve your FDR identification workflow by a so-called
+consensus identification using several search engines. Otherwise, just continue with [quantification](#quantification).
+```
+
+It has become widely accepted that the parallel usage of different search engines can increase peptide identification
+rates in shotgun proteomics experiments. The ConsensusID algorithm is based on the calculation of posterior error
+probabilities (PEP) and a combination of the normalized scores by considering missing peptide sequences.
+
+- Next to the `OMSSAAdapter` and a `XTandemAdapter` **Community Nodes** > **OpenMS** > **Identification** node and set
+  its parameters and ports analogously to the `OMSSAAdapter`. In XTandem, to get more evenly distributed scores, we
+  decrease the number of candidates a bit by setting the precursor mass tolerance to 5 ppm and the fragment mass
+  tolerance to 0.1 Da.
+- To calculate the PEP, introduce each a `IDPosteriorErrorProbability` **Community Nodes** > **OpenMS** > **ID Processing**
+  node to the output of each ID engine adapter node. This will calculate the PEP to each hit and output an updated idXML.
+- To create a consensus, we must first merge these two files with a `FileMerger` node **Community Nodes** >
+  **GenericKnimeNode** > **Flow** so we can then merge the corresponding IDs with a `IDMerger` **Community Nodes** >
+  **OpenMS** > **File Handling**.
+- Now we can create a consensus identification with the `ConsensusID` **Community Nodes** > **OpenMS** > **ID Processing**
+  node. We can connect this to the `PeptideIndexer` and go along with our existing FDR filtering.
+
+  ```{note}
+  By default, X!Tandem takes additional enzyme cutting rules into consideration (besides the specified tryptic digest).
+  Thus for the tutorial files, you have to set PeptideIndexer’s `enzyme` →specificity parameter to `none` to accept
+  X!Tandems non-tryptic identifications as well.
+  ```
+
+In the end, the ID processing part of the workflow can be collapsed into a Metanode to keep the structure clean (see below figure which shows complete consensus identification workflow).
+
+|![Complete consensus identification workflow](../images/openms-user-tutorial/labelfree/PepConsensusId.png)|
+|:--:|
+|Figure 13: Complete consensus identification workflow|
+
 ### Quantification
 
+Now that we have successfully constructed a peptide identification pipeline, we can
+add quantification capabilities to our workflow.
+
 ### Combining quantitative information across several label-free experiments
 
 #### Basic data analysis in KNIME
@@ -765,7 +956,7 @@ Undo the packaging. First select the (**Wrapped**) **Metanode**, open the contex
 
 ## References
 
-[^1]: OpenMS, OpenMS home page [online].
+[^1]: OpenMS, [OpenMS home page]((http://www.openms.de/)) [online].
 
 [^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
 O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, OpenMS - an opensource software framework for mass spectrometry., BMC bioinformatics 9(1)

From 4b800200b92aa3de2c5ee74726ae8b0ac519030f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 15:18:55 +0930
Subject: [PATCH 069/183] added a number of images to the labelfree folder and
 added more content to user-tutorial

---
 .../labelfree/MSstats.png                     | Bin 0 -> 117237 bytes
 .../labelfree/PepQuantId.png                  | Bin 0 -> 58508 bytes
 .../labelfree/PepQuantIdNoAlign.png           | Bin 0 -> 46395 bytes
 .../labelfree/data_analysis.png               | Bin 0 -> 114977 bytes
 .../labelfree/featureXML.png                  | Bin 0 -> 146034 bytes
 .../labelfree/iPRG_lfq.png                    | Bin 0 -> 297080 bytes
 .../openms-user-tutorial.md                   | 274 ++++++++++++++++++
 7 files changed, 274 insertions(+)
 create mode 100644 docs/images/openms-user-tutorial/labelfree/MSstats.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/PepQuantId.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/PepQuantIdNoAlign.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/data_analysis.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/featureXML.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/iPRG_lfq.png

diff --git a/docs/images/openms-user-tutorial/labelfree/MSstats.png b/docs/images/openms-user-tutorial/labelfree/MSstats.png
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diff --git a/docs/images/openms-user-tutorial/labelfree/data_analysis.png b/docs/images/openms-user-tutorial/labelfree/data_analysis.png
new file mode 100644
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 3a9653bf..08959e2f 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -786,22 +786,296 @@ In the end, the ID processing part of the workflow can be collapsed into a Metan
 Now that we have successfully constructed a peptide identification pipeline, we can
 add quantification capabilities to our workflow.
 
+- Add a **FeatureFinderCentroided** node from **Community Nodes** > **OpenMS** > **Quantitation**
+which gets input from the first output port of the **ZipLoopStart** node. Also, add
+an **IDMapper** node (from **Community Nodes** > **OpenMS** > **ID Processing** ) which receives
+input from the **FeatureFinderCentroided** node (Port 1) and the ID Metanode (or **IDFilter** node (Port 0) if you haven’t used the Metanode). The output of the **IDMapper** node is then connected to an in port of the **ZipLoopEnd** node.
+- `FeatureFinderCentroided` finds and quantifies peptide ion signals contained in
+the MS1 data. It reduces the entire signal, i.e., all peaks explained by one and
+the same peptide ion signal, to a single peak at the maximum of the chromatographic elution profile of the monoisotopic mass trace of this peptide ion and
+assigns an overall intensity.
+- `FeatureFinderCentroided` produces a featureXML file as output, containing only quantitative information of so-far unidentified peptide signals. In order to annotate these with the corresponding ID information, we need the **IDMapper** node.
+-  Run your pipeline and inspect the results of the **IDMapper** node in TOPPView. Open the mzML file of your data to display the raw peak intensities.
+- To assess how well the feature finding worked, you can project the features contained in the featureXML file on the raw data contained in the mzML file. To
+this end, open the featureXML file in TOPPView by clicking on File Open file and add it to a new layer ( Open in New layer ). The features are now visualized on top of your raw data. If you zoom in on a small region, you should be able to see the individual boxes around features that have been detected (see Fig. 14). If you
+hover over the the feature centroid (small circle indicating the chromatographic apex of monoisotopic trace) additional information of the feature is displayed.
+
+  |![Visualization of detected features (boxes) in TOPPView](../images/openms-user-tutorial/labelfree/featureXML.png)|
+  |:--:|
+  |Figure 14: Visualization of detected features (boxes) in TOPPView|
+
+  ```{note}
+  The chromatographic RT range of a feature is about 30-60 s and
+  its m/z range around 2.5 m/z in this dataset. If you have trouble zooming in on a feature, select the full RT range and zoom only into the
+  m/z dimension by holding down <kb>Ctrl</kb> ( <kbd>cmd ⌘</kbd> on macOS) and repeatedly
+  dragging a narrow box from the very left to the very right
+  ```
+- You can see which features were annotated with a peptide identification by first
+selecting the featureXML file in the **Layers** window on the upper right side and then clicking on the icon with the letters A, B and C on the upper icon bar. Now,
+click on the small triangle next to that icon and select **Peptide identification**.
+
+The following image shows the final constructed workflow:
+
+|![Extended workflow featuring peptide identification and quantification](../images/openms-user-tutorial/labelfree/PepQuantIdNoAlign.png)|
+|:--:|
+|Figure 15: Extended workflow featuring peptide identification and quantification|
+
 ### Combining quantitative information across several label-free experiments
 
+So far, we successfully performed peptide identification as well as quantification on
+individual LC-MS runs. For differential label-free analyses, however, we need to identify and quantify corresponding signals in different experiments and link them together to compare their intensities. Thus, we will now run our pipeline on all three
+available input files and extend it a bit further, so that it is able to find and link features across several runs.
+
+|![Complete identification and label-free quantification workflow](../images/openms-user-tutorial/labelfree/PepQuantId.png)|
+|:--:|
+|Figure 16: Complete identification and label-free quantification workflow|
+
+- To find features across several maps, we first have to align them to correct for retention time shifts between the different label-free measurements. With the **MapAlignerPoseClustering** node in **Community Nodes** > **OpenMS** > **Map Alignment**, we can align corresponding peptide signals to each other as closely as possible by applying a transformation in the RT dimension.
+
+  ```{note}
+  `MapAlignerPoseClustering` consumes several featureXML files and its output should still be several featureXML files containing the same features, but with the transformed RT values. In its configuration dialog, make sure that **OutputTypes** is set to **featureXML**.
+  ```
+- With the **FeatureLinkerUnlabeledQT** node in **Community Nodes** > **OpenMS** > **Map Alignment**, we can then perform the actual linking of corresponding features. Its output is a consensusXML file containing linked groups of corresponding features across the different experiments.
+- Since the overall intensities can vary a lot between different measurements (for example, because the amount of injected analytes was different), we apply the **ConsensusMapNormalizer** node in **Community Node** > **OpenMS** > **Map Alignment** as a last processing step. Configure its parameters with setting `algorithm_type` to `median`. It will then normalize the maps in such a way that the median intensity of all input maps is equal.
+- Finally, export the resulting normalized consensusXML file to a csv format using the **TextExporter** node. Connect its out port to a new **Output Folder** node.
+
+  ```{note}
+  You can specify the desired column separation character in the parameter settings (by default, it is set to “ ” (a space)). The output file of `TextExporter` can also be opened with external tools, e.g., Microsoft Excel, for downstream statistical analyses.
+  ```
+
 #### Basic data analysis in KNIME
 
+For downstream analysis of the quantification results within the KNIME environment, you can use the **ConsensusTextReader** node in **Community Nodes** > **OpenMS** > **Conversion** instead of the **Output Folder** node to convert the output into a KNIME table (indicated by a triangle as output port). After running the node you can view the KNIME table by right-clicking on the **ConsensusTextReader** node and selecting `Consensus Table`. Every row in this table corresponds to a so-called consensus feature, i.e., a peptide signal quantified across several runs. The first couple of columns describe the consensus feature as a whole (average RT and m/z across the maps, charge, etc.). The remaining columns describe the exact positions and intensities of the quantified features separately for all input samples (e.g., intensity_0 is the intensity of the feature in the first input file). The last 11 columns contain information on peptide identification.
+
+- Now, let’s say we want to plot the log intensity distributions of the human spike-in peptides for all input files. In addition, we will plot the intensity distributions of the background peptides.
+- As shown in Fig. 17, add a **Row Splitter** node (**Data Manipulation** > **Row** > **Filter**) after the **ConsensusTextReader** node. Double-click it to configure. The human spike-in peptides have accessions starting with “hum”. Thus, set the column to apply the test to: accessions, select pattern matching as matching criterion, enter `hum` into the corresponding text field, and check the contains wild cards box. Press **OK** and execute the node.
+- **Row Splitter** produces two output tables: the first one contains all rows from the input table matching the filter criterion, and the second table contains all other rows. You can inspect the tables by right-clicking and selecting **Filtered** and **Filtered Out**. The former table should now only contain peptides with a human accession, whereas the latter should contain all remaining peptides (including unidentified ones).
+- Now, since we only want to plot intensities, we can add a **Column Filter** node by going to **Data Manipulation** > **Column Filter**. Connect its input port to the **Filtered output** port of the **Row Filter** node, and open its configuration dialog. We could either manually select the columns we want to keep, or, more elegantly, select **Wildcard/Regex Selection** and enter `intensity_?` as the pattern. KNIME will interactively show you which columns your pattern applies to while you’re typing.
+- Since we want to plot log intensities, we will now compute the log of all intensity values in our table. The easiest way to do this in KNIME is a small piece of R code. Add an **R Snippet** node `R` after **Column Filter** and double-click to configure. In the R Script text editor, enter the following code:
+
+  ```rconsole
+  x <- knime.in       # store copy of input table in x
+
+  x[x == 0] <- NA     # replace all zeros by NA (= missing value)
+
+  x <- log10(x)       # compute log of all values
+  knime.out <- x      # write result to output table
+  ```
+- Now we are ready to plot! Add a **Box Plot (local)** node `Views -Swing (local)` after the **R Snippet** node, execute it, and open its view. If everything went well, you should see a significant fold change of your human peptide intensities across the three runs.
+- To verify that the concentration of background peptides is constant in all three runs, copy and paste the three nodes after **Row Splitter** and connect the duplicated **Column Filter** to the second output port (Filtered Out) of **Row Splitter**, as shown in Fig. 17. Execute and open the view of your second **Box Plot**.
+
+You have now constructed an entire identification and label-free quantification workflow including a simple data analysis using KNIME. The final workflow should like the workflow shown in the following image:
+
+|![Simple KNIME data analysis example for LFQ](../images/openms-user-tutorial/labelfree/data_analysis.png)|
+|:--:|
+|Figure 17: Simple KNIME data analysis example for LFQ|
+
 ### Identification and quantification of the iPRG2015 data with subsequent MSstats analysis
 
+Advanced downstream data analysis of quantitative mass spectrometry-based proteomics data can be performed using MSstats [^11]. This tool can be combined with
+an OpenMS preprocessing pipeline (e.g. in KNIME). The OpenMS experimental design is used to present the data in an MSstats-conformant way for the analysis. Here,
+we give an example how to utilize these resources when working with quantitative label-free data. We describe how to use OpenMS and MSstats for the analysis of the
+ABRF iPRG2015 dataset [^12].
+
+```{note}
+Reanalysing the full dataset from scratch would take too long. In the following tutorial, we will focus on just the conversion process and the downstream analysis.
+```
+
 #### Excursion MSstats
 
+The R package `MSstats` can be used for statistical relative quantification of proteins and peptides in mass spectrometry-based proteomics. Supported are label-free as well as labeled experiments in combination with data-dependent, targeted and data independent acquisition. Inputs can be identified and quantified entities (peptides or proteins) and the output is a list of differentially abundant entities, or summaries of their relative abundance. It depends on accurate feature detection, identification
+and quantification which can be performed e.g. by an OpenMS workflow. MSstats can be used for data processing & visualization, as well as statistical modeling & inference. Please see [^11] and the [MSstats](http://msstats.org) website for further
+information.
+
 #### Dataset
 
+The iPRG (Proteome Informatics Research Group) dataset from the study in 2015, as
+described in [^12], aims at evaluating the effect of statistical analysis software on the
+accuracy of results on a proteomics label-free quantification experiment. The data is
+based on four artificial samples with known composition (background: 200 ng *S. cerevisiae*). These were spiked with different quantities of individual digested proteins,
+whose identifiers were masked for the competition as yeast proteins in the provided
+database (see Table 1).
+
+<div class="table">
+
+
+<!-- l. 1198 --><p class="indent">   </p><figure class="float">
+
+
+<a id="x1-32001r1"></a>
+<a id="x1-32002"></a>
+<figcaption class="caption"><span class="id">Table&nbsp;1: </span><span class="content">Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins in different
+quantities [fmols].                                                                     </span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
+<div class="tabular">
+ <table class="tabular" id="TBL-1"><colgroup id="TBL-1-1g"><col id="TBL-1-1"><col id="TBL-1-2"><col id="TBL-1-3"><col id="TBL-1-4"><col id="TBL-1-5"><col id="TBL-1-6"><col id="TBL-1-7"><col id="TBL-1-8"></colgroup><tbody><tr id="TBL-1-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-1">   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-2">                      </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-3">                   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-4">                 </td><td class="td11" style="white-space:nowrap; text-align:right;" colspan="4" id="TBL-1-1-5">         <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Samples</span></div>
+</td></tr><tr id="TBL-1-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-2-1">    </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-2">        <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Name</span></div>         </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-3">       <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Origin</span></div>       </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-4"> <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Molecular Weight</span></div> </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-5">  <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">1</span></div>  </td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-6">   <span class="rm-lmr-10x-x-109">2  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-7">  <span class="rm-lmr-10x-x-109">3  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-8">   <span class="rm-lmr-10x-x-109">4  </span></td>
+</tr><tr id="TBL-1-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-3-1"> <span class="rm-lmr-10x-x-109">A  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-3-2"> <span class="rm-lmr-10x-x-109">Ovalbumin                  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-3-3"> <i>Egg White</i>             </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-3-4"> <span class="rm-lmr-10x-x-109">45 KD                </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-3-5"> <span class="rm-lmr-10x-x-109">65  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-3-6">  <span class="rm-lmr-10x-x-109">55  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-3-7"> <span class="rm-lmr-10x-x-109">15  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-3-8">   <span class="rm-lmr-10x-x-109">2  </span></td>
+</tr><tr id="TBL-1-4-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-4-1"> <span class="rm-lmr-10x-x-109">B  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-4-2"> <span class="rm-lmr-10x-x-109">Myoglobin                   </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-4-3"> <i>Equine Heart</i>          </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-4-4"> <span class="rm-lmr-10x-x-109">17 KD                </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-4-5"> <span class="rm-lmr-10x-x-109">55  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-4-6">  <span class="rm-lmr-10x-x-109">15  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-4-7">  <span class="rm-lmr-10x-x-109">2  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-4-8">  <span class="rm-lmr-10x-x-109">65  </span></td>
+</tr><tr id="TBL-1-5-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-5-1"> <span class="rm-lmr-10x-x-109">C  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-5-2"> <span class="rm-lmr-10x-x-109">Phosphorylase b           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-5-3"> <i>Rabbit Muscle</i>         </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-5-4"> <span class="rm-lmr-10x-x-109">97 KD                </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-5-5"> <span class="rm-lmr-10x-x-109">15  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-5-6">   <span class="rm-lmr-10x-x-109">2  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-5-7"> <span class="rm-lmr-10x-x-109">65  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-5-8">  <span class="rm-lmr-10x-x-109">55  </span></td>
+</tr><tr id="TBL-1-6-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-6-1"> <span class="rm-lmr-10x-x-109">D  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-6-2"> <span class="rm-lmr-10x-x-109">Beta-Glactosidase         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-6-3"> <i>Escherichia Coli</i>      </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-6-4"> <span class="rm-lmr-10x-x-109">116 KD               </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-6-5">  <span class="rm-lmr-10x-x-109">2  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-6-6">  <span class="rm-lmr-10x-x-109">65  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-6-7"> <span class="rm-lmr-10x-x-109">55  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-6-8">  <span class="rm-lmr-10x-x-109">15  </span></td>
+</tr><tr id="TBL-1-7-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-7-1"> <span class="rm-lmr-10x-x-109">E  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-7-2"> <span class="rm-lmr-10x-x-109">Bovine Serum Albumin  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-7-3"> <i>Bovine Serum</i>         </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-7-4"> <span class="rm-lmr-10x-x-109">66 KD                </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-7-5"> <span class="rm-lmr-10x-x-109">11  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-7-6"> <span class="rm-lmr-10x-x-109">0.6  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-7-7"> <span class="rm-lmr-10x-x-109">10  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-7-8"> <span class="rm-lmr-10x-x-109">500  </span></td>
+</tr><tr id="TBL-1-8-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-8-1"> <span class="rm-lmr-10x-x-109">F  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-8-2"> <span class="rm-lmr-10x-x-109">Carbonic Anhydrase     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-8-3"> <i>Bovine Erythrocytes</i>  </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-8-4"> <span class="rm-lmr-10x-x-109">29 KD                </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-8-5"> <span class="rm-lmr-10x-x-109">10  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-8-6"> <span class="rm-lmr-10x-x-109">500  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-8-7"> <span class="rm-lmr-10x-x-109">11  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-8-8"> <span class="rm-lmr-10x-x-109">0.6  </span></td>
+
+</tr></tbody></table></div>
+
+
+  </figure>
+   </div>
+
 #### Identification and quantification
 
+|![KNIME data analysis of iPRG LFQ data](../images/openms-user-tutorial/labelfree/iPRG_lfq.png)|
+|:--:|
+|Figure 18: KNIME data analysis of iPRG LFQ data.|
+
+The iPRG LFQ workflow (Fig. 18) consists of an identification and a quantification part. The identification is achieved by searching the computationally calculated MS2 spectra from a sequence database (**Input File** node, here with the given database from iPRG:
+`ExamplexData` ► `iPRG2015` ► `database` ► `iPRG2015xtargetxdecoyxnocontaminants.fasta`
+against the MS2 from the original data (**Input Files** node with all mzMLs following `ExamplexData` ► `iPRG2015` ► `datasets` ► `JDx06232014xsample*.mzML` using the `OMSSAAdapter`.
+
+```{note}
+If you want to reproduce the results at home, you have to download the iPRG data in mzML format and perform peak picking on it or convert and pick the raw data with `msconvert`.
+```
+
+Afterwards, the results are scored using the **FalseDiscoveryRate** node and filtered to obtain only unique peptides (**IDFilter**) since `MSstats` does not support shared peptides, yet. The quantification is achieved by using the **FeatureFinderCentroided** node, which performs the feature detection on the samples (maps). In the end the quantification results are combined with the filtered identification results (**IDMapper**). In addition, a linear retention time alignment is performed (**MapAlignerPoseClustering**), followed by the feature linking process (**FeatureLinkerUnlabledQT**). The **ConsensusMapNormalizer**s is used to normalize the intensities via robust regression over a set of maps and the **IDConflictResolver** assures that only one identification (best score) is associated with a feature. The output of this workflow is a consensusXML file, which can now be converted using the **MSstatsConverter** (see [Conversion and downstream analysis](openms-user-tutorial.md#conversion-and-downstream-analysis) section).
+
 #### Experimental design
 
+As mentioned before, the downstream analysis can be performed using `MSstats`. In this case, an experimental design has to be specified for the OpenMS workflow. The structure of the experimental design used in OpenMS in case of the iPRG dataset is specified in Table 2.
+
+<div class="table">
+
+
+<!-- l. 1238 --><p class="indent">   </p><figure class="float">
+
+
+<a id="x1-34001r2"></a>
+<a id="x1-34002"></a>
+<figcaption class="caption"><span class="id">Table&nbsp;2: </span><span class="content">OpenMS Experimental design for the iPRG2015 dataset.                      </span></figcaption><!-- tex4ht:label?: x1-34001r3  -->
+<div class="tabular"> <table class="tabular" id="TBL-2"><colgroup id="TBL-2-1g"><col id="TBL-2-1"><col id="TBL-2-2"><col id="TBL-2-3"><col id="TBL-2-4"><col id="TBL-2-5"></colgroup><tbody><tr id="TBL-2-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-1"> <span class="rm-lmr-10x-x-109">Fraction_Group  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-2"> <span class="rm-lmr-10x-x-109">Fraction                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-3"> <span class="rm-lmr-10x-x-109">Spectra_Filepath        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-4"> <span class="rm-lmr-10x-x-109">Label  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-5"> <span class="rm-lmr-10x-x-109">Sample  </span></td>
+</tr><tr id="TBL-2-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-1"> <span class="rm-lmr-10x-x-109">1                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-3"> <span class="rm-lmr-10x-x-109">Sample1-A                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-5"> <span class="rm-lmr-10x-x-109">1          </span></td>
+</tr><tr id="TBL-2-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-1"> <span class="rm-lmr-10x-x-109">2                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-3"> <span class="rm-lmr-10x-x-109">Sample1-B                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-5"> <span class="rm-lmr-10x-x-109">2          </span></td>
+</tr><tr id="TBL-2-4-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-4-1"> <span class="rm-lmr-10x-x-109">3                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-4-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-4-3"> <span class="rm-lmr-10x-x-109">Sample1-C                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-4-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-4-5"> <span class="rm-lmr-10x-x-109">3          </span></td>
+</tr><tr id="TBL-2-5-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-5-1"> <span class="rm-lmr-10x-x-109">4                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-5-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-5-3"> <span class="rm-lmr-10x-x-109">Sample2-A                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-5-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-5-5"> <span class="rm-lmr-10x-x-109">4          </span></td>
+</tr><tr id="TBL-2-6-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-6-1"> <span class="rm-lmr-10x-x-109">5                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-6-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-6-3"> <span class="rm-lmr-10x-x-109">Sample2-B                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-6-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-6-5"> <span class="rm-lmr-10x-x-109">5          </span></td>
+</tr><tr id="TBL-2-7-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-7-1"> <span class="rm-lmr-10x-x-109">6                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-7-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-7-3"> <span class="rm-lmr-10x-x-109">Sample2-C                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-7-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-7-5"> <span class="rm-lmr-10x-x-109">6          </span></td>
+</tr><tr id="TBL-2-8-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-8-1"> <span class="rm-lmr-10x-x-109">7                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-8-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-8-3"> <span class="rm-lmr-10x-x-109">Sample3-A                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-8-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-8-5"> <span class="rm-lmr-10x-x-109">7          </span></td>
+</tr><tr id="TBL-2-9-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-9-1"> <span class="rm-lmr-10x-x-109">8                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-9-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-9-3"> <span class="rm-lmr-10x-x-109">Sample3-B                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-9-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-9-5"> <span class="rm-lmr-10x-x-109">8          </span></td>
+</tr><tr id="TBL-2-10-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-10-1"> <span class="rm-lmr-10x-x-109">9                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-10-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-10-3"> <span class="rm-lmr-10x-x-109">Sample3-C                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-10-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-10-5"> <span class="rm-lmr-10x-x-109">9          </span></td>
+</tr><tr id="TBL-2-11-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-11-1"> <span class="rm-lmr-10x-x-109">10                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-11-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-11-3"> <span class="rm-lmr-10x-x-109">Sample4-A                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-11-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-11-5"> <span class="rm-lmr-10x-x-109">10        </span></td>
+</tr><tr id="TBL-2-12-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-12-1"> <span class="rm-lmr-10x-x-109">11                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-12-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-12-3"> <span class="rm-lmr-10x-x-109">Sample4-B                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-12-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-12-5"> <span class="rm-lmr-10x-x-109">11        </span></td>
+</tr><tr id="TBL-2-13-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-13-1"> <span class="rm-lmr-10x-x-109">12                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-13-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-13-3"> <span class="rm-lmr-10x-x-109">Sample4-C                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-13-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-13-5"> <span class="rm-lmr-10x-x-109">12        </span></td>
+</tr><tr id="TBL-2-14-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-14-1">                </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-14-2">                  </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-14-3">                    </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-14-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-14-5">        </td>
+</tr><tr id="TBL-2-15-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-15-1">                </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-15-2">                  </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-15-3">                    </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-15-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-15-5">        </td>
+</tr><tr id="TBL-2-16-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-16-1"> <span class="rm-lmr-10x-x-109">Sample              </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-16-2"> <span class="rm-lmr-10x-x-109">MSstats_Condition  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-16-3"> <span class="rm-lmr-10x-x-109">MSstats_BioReplicate  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-16-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-16-5">        </td>
+</tr><tr id="TBL-2-17-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-17-1"> <span class="rm-lmr-10x-x-109">1                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-17-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-17-3"> <span class="rm-lmr-10x-x-109">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-17-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-17-5">        </td>
+</tr><tr id="TBL-2-18-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-18-1"> <span class="rm-lmr-10x-x-109">2                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-18-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-18-3"> <span class="rm-lmr-10x-x-109">2                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-18-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-18-5">        </td>
+</tr><tr id="TBL-2-19-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-19-1"> <span class="rm-lmr-10x-x-109">3                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-19-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-19-3"> <span class="rm-lmr-10x-x-109">3                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-19-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-19-5">        </td>
+</tr><tr id="TBL-2-20-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-20-1"> <span class="rm-lmr-10x-x-109">4                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-20-2"> <span class="rm-lmr-10x-x-109">2                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-20-3"> <span class="rm-lmr-10x-x-109">4                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-20-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-20-5">        </td>
+</tr><tr id="TBL-2-21-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-21-1"> <span class="rm-lmr-10x-x-109">5                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-21-2"> <span class="rm-lmr-10x-x-109">2                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-21-3"> <span class="rm-lmr-10x-x-109">5                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-21-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-21-5">        </td>
+</tr><tr id="TBL-2-22-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-22-1"> <span class="rm-lmr-10x-x-109">6                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-22-2"> <span class="rm-lmr-10x-x-109">2                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-22-3"> <span class="rm-lmr-10x-x-109">6                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-22-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-22-5">        </td>
+</tr><tr id="TBL-2-23-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-23-1"> <span class="rm-lmr-10x-x-109">7                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-23-2"> <span class="rm-lmr-10x-x-109">3                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-23-3"> <span class="rm-lmr-10x-x-109">7                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-23-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-23-5">        </td>
+</tr><tr id="TBL-2-24-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-24-1"> <span class="rm-lmr-10x-x-109">8                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-24-2"> <span class="rm-lmr-10x-x-109">3                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-24-3"> <span class="rm-lmr-10x-x-109">8                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-24-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-24-5">        </td>
+</tr><tr id="TBL-2-25-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-25-1"> <span class="rm-lmr-10x-x-109">9                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-25-2"> <span class="rm-lmr-10x-x-109">3                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-25-3"> <span class="rm-lmr-10x-x-109">9                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-25-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-25-5">        </td>
+</tr><tr id="TBL-2-26-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-26-1"> <span class="rm-lmr-10x-x-109">10                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-26-2"> <span class="rm-lmr-10x-x-109">4                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-26-3"> <span class="rm-lmr-10x-x-109">10                            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-26-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-26-5">        </td>
+</tr><tr id="TBL-2-27-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-27-1"> <span class="rm-lmr-10x-x-109">11                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-27-2"> <span class="rm-lmr-10x-x-109">4                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-27-3"> <span class="rm-lmr-10x-x-109">11                            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-27-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-27-5">        </td>
+</tr><tr id="TBL-2-28-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-28-1"> <span class="rm-lmr-10x-x-109">12                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-28-2"> <span class="rm-lmr-10x-x-109">4                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-28-3"> <span class="rm-lmr-10x-x-109">12                            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-28-4">       </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-28-5">        </td></tr></tbody></table></div>
+
+
+   </figure>
+   </div>
+
+An explanation of the variables can be found in Table 3.
+
+<div class="table">
+
+
+<!-- l. 1275 --><p class="indent">   </p><figure class="float">
+
+
+<a id="x1-34003r3"></a>
+<a id="x1-34004"></a>
+<figcaption class="caption"><span class="id">Table&nbsp;3: </span><span class="content">Explanation of the column of the experimental design table                   </span></figcaption><!-- tex4ht:label?: x1-34003r3  -->
+
+ <table class="tabular" id="TBL-5"><colgroup id="TBL-5-1g"><col id="TBL-5-1"><col id="TBL-5-2"></colgroup><tbody><tr id="TBL-5-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-1-1"> <strong>variables</strong>        </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-1-2"> <!-- l. 1293 --><p class="noindent"><strong>value</strong>                                                                         </p></td>
+</tr><tr id="TBL-5-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-2-1"> <i>Fraction_Group</i>  </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-2-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">Index used to group fractions and source files.</span>                                </p></td>
+</tr><tr id="TBL-5-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-3-1"> <i>Fraction</i>           </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-3-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">1st, 2nd, .., fraction. Note: All runs must have the same number of
+  </span><span class="rm-lmr-10x-x-109">fractions.</span>                                                                                </p></td>
+</tr><tr id="TBL-5-4-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-4-1"> <i>Spectra_Filepath</i>  </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-4-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">Path to mzML files</span>                                                                   </p></td>
+</tr><tr id="TBL-5-5-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-5-1"> <i>Label</i>               </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-5-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">label-free: always 1</span>                                                                   </p></td>
+</tr><tr id="TBL-5-6-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-6-1"> <i></i>               </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-6-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">TMT6Plex: 1...6</span>                                                                      </p></td>
+</tr><tr id="TBL-5-7-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-7-1"> <i></i>               </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-7-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">SILAC with light and heavy: 1..2</span>                                                 </p></td>
+</tr><tr id="TBL-5-8-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-8-1"> <i>Sample</i>             </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-8-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">Index of sample measured in the specified label X, in fraction Y of
+  </span><span class="rm-lmr-10x-x-109">fraction group Z.</span>                                                                      </p></td>
+</tr><tr id="TBL-5-9-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-9-1"> <i>Conditions</i>        </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-9-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">Further specification of different conditions (e.g. MSstats_Condition;
+  </span><span class="rm-lmr-10x-x-109">MSstats_BioReplicate)</span>                                                              </p></td>
+
+</tr></tbody></table>
+
+
+   </figure>
+   </div>
+
+The conditions are highly dependent on the type of experiment and on which kind of analysis you want to perform. For the `MSstats` analysis the information which sample belongs to which condition and if there are biological replicates are mandatory. This can be specified in further condition columns as explained in Table 3. For a detailed description of the MSstats-specific terminology, see their documentation e.g. in the R vignette.
+
 #### Conversion and downstream analysis
 
+Conversion of the OpenMS-internal consensusXML format (which is an aggregation of quantified and possibly identified features across several MS-maps) to a table (in MSstats-conformant CSV format) is very easy. First, create a new KNIME workflow. Then, run the **MSstatsConverter** node with a consensusXML and the manually created (e.g. in Excel) experimental design as inputs (loaded via **Input File** nodes). The first input can be found in:
+
+`ExamplexData` ► `iPRG2015` ► `openmsLFQResults` ► `iPRGxlfq.consensusXML`
+
+This file was generated by using the `Workflows` ► `openmsLFQxiPRG2015.knwf` workflow (seen in Fig. 18). The second input is specified in:
+
+`ExamplexData` ► `iPRG2015` ► `experimentalxdesign.tsv`
+
+Adjust the parameters in the config dialog of the converter to match the given experimental design file and to use a simple summing for peptides that elute in multiple features (with the same charge state, i.e. m/z value).
+
+|**parameter**|**value**|
+|------------:|:--------|
+|*msstats_bioreplicate*|MSstats_Bioreplicate|
+|*msstats_condition*|MSstats_Condition|
+|*labeled_reference_peptides*|false|
+|*retention_time_summarization_method (advanced)*|sum|
+
+The downstream analysis of the peptide ions with `MSstats` is performed in several steps. These steps are reflected by several KNIME R nodes, which consume the output of **MSstatsConverter**. The outline of the workflow is shown in Figure 19.
+
+|![MSstats analysis using KNIME](../images/openms-user-tutorial/labelfree/MSstats.png)|
+|:--:|
+|Figure 19: MSstats analysis using KNIME. The individual steps (Preprocessing, Group Comparisons, Result Data Renaming, and Export) are split among several consecutive nodes.|
+
+We load the file resulting from **MSStatsConverter** either by saving it with an **Output File** node and reloading it with the **File Reader**.  Alternatively, for advanced users, you can use a URI Port to Variable node and use the variable in the File Reader config dialog (**V** button - located on the right of the **Browse** button) to read from the temporary file.
+
+##### Preprocessing
+
+The first node (**Table to R**) loads `MSstats` as well as the data from the previous KNIME node and performs a preprocessing step on the input data. The following inline R script ( needs to be pasted into the config dialog of the node):
+
+```rconsole
+library(MSstats)
+data <- knime.in
+quant <- OpenMStoMSstatsFormat(data, removeProtein_with1Feature = FALSE)
+```
+
+The inline R script allows further preparation of the data produced by **MSstatsConverter** before the actual analysis is performed. In this example, the lines with proteins, which were identified with only one feature, were retained. Alternatively they could be removed.
+In the same node, most importantly, the following line transforms the data into a format that is understood by `MSstats`:
+
+```rconsole
+processed.quant <- dataProcess(quant, censoredInt = 'NA')
+```
+Here, `dataProcess` is one of the most important functions that the R package provides. The function performs the following steps:
+
+1. Logarithm transformation of the intensities
+2. Normalization
+3. Feature selection
+4. Missing value imputation
+5. Run-level summarization
+
+In this example, we just state that missing intensity values are represented by the `NA` string.
+
+##### Group Comparison
+
+The goal of the analysis is the determination of differentially-expressed proteins among the different conditions C1-C4. We can specify the comparisons that we want to make in a *comparison* matrix. For this, let’s consider the following example:
+
+
+
 #### Result
 
 ## Protein inference

From e964a93adf2dfa078d97bd5d808f08daafd2dad3 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 15:35:48 +0930
Subject: [PATCH 070/183] fixed url to image 12 and caption for table 1

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 08959e2f..c5f3ef4d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -741,7 +741,7 @@ FDR of < 1 %.
 
   The below images shows OMSSA ID pipeline including FDR filtering.
 
-  |![OMSSA ID pipeline including FDR filtering](../images/openms-user-tutorial/labelfree/PepIDFDR.png)|
+  |![OMSSA ID pipeline including FDR filtering](../images/openms-user-tutorial/labelfree/PepIdFDR.png)|
   |:--:|
   |Figure 12: OMSSA ID pipeline including FDR filtering|
 
@@ -904,8 +904,8 @@ database (see Table 1).
 
 <a id="x1-32001r1"></a>
 <a id="x1-32002"></a>
-<figcaption class="caption"><span class="id">Table&nbsp;1: </span><span class="content">Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins in different
-quantities [fmols].                                                                     </span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
+<figcaption class="caption"><span class="id">Table&nbsp;1: Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins in different
+quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 <div class="tabular">
  <table class="tabular" id="TBL-1"><colgroup id="TBL-1-1g"><col id="TBL-1-1"><col id="TBL-1-2"><col id="TBL-1-3"><col id="TBL-1-4"><col id="TBL-1-5"><col id="TBL-1-6"><col id="TBL-1-7"><col id="TBL-1-8"></colgroup><tbody><tr id="TBL-1-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-1">   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-2">                      </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-3">                   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-4">                 </td><td class="td11" style="white-space:nowrap; text-align:right;" colspan="4" id="TBL-1-1-5">         <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Samples</span></div>
 </td></tr><tr id="TBL-1-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-2-1">    </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-2">        <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Name</span></div>         </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-3">       <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Origin</span></div>       </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-4"> <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Molecular Weight</span></div> </td><td class="td11" style="white-space:nowrap; text-align:center;" id="TBL-1-2-5">  <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">1</span></div>  </td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-6">   <span class="rm-lmr-10x-x-109">2  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-7">  <span class="rm-lmr-10x-x-109">3  </span></td><td class="td11" style="white-space:nowrap; text-align:right;" id="TBL-1-2-8">   <span class="rm-lmr-10x-x-109">4  </span></td>

From ef0c09ea63139cec46d29c1a3b98e8570b93c4d8 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 15:56:38 +0930
Subject: [PATCH 071/183] add handout-clean.css

---
 _static/css/custom.css                        |    2 +
 _static/css/handout-clean.css                 | 2027 +++++++++++++++++
 .../openms-user-tutorial.md                   |    6 +-
 3 files changed, 2031 insertions(+), 4 deletions(-)
 create mode 100644 _static/css/handout-clean.css

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 38fa8cd1..5761e035 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -1,3 +1,5 @@
+@import "handout-clean.css";
+
 div.highlight {
   background-color: #f6f8fa;
 }
diff --git a/_static/css/handout-clean.css b/_static/css/handout-clean.css
new file mode 100644
index 00000000..d6a55905
--- /dev/null
+++ b/_static/css/handout-clean.css
@@ -0,0 +1,2027 @@
+ 
+/* start css.sty */
+.ec-lmtt-12{ font-family: monospace,monospace;}
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c5f3ef4d..0ebf0660 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -898,10 +898,8 @@ database (see Table 1).
 
 <div class="table">
 
-
 <!-- l. 1198 --><p class="indent">   </p><figure class="float">
 
-
 <a id="x1-32001r1"></a>
 <a id="x1-32002"></a>
 <figcaption class="caption"><span class="id">Table&nbsp;1: Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins in different
@@ -950,7 +948,7 @@ As mentioned before, the downstream analysis can be performed using `MSstats`. I
 
 <a id="x1-34001r2"></a>
 <a id="x1-34002"></a>
-<figcaption class="caption"><span class="id">Table&nbsp;2: </span><span class="content">OpenMS Experimental design for the iPRG2015 dataset.                      </span></figcaption><!-- tex4ht:label?: x1-34001r3  -->
+<figcaption class="caption"><span class="id">Table&nbsp;2: OpenMS Experimental design for the iPRG2015 dataset.</span></figcaption><!-- tex4ht:label?: x1-34001r3  -->
 <div class="tabular"> <table class="tabular" id="TBL-2"><colgroup id="TBL-2-1g"><col id="TBL-2-1"><col id="TBL-2-2"><col id="TBL-2-3"><col id="TBL-2-4"><col id="TBL-2-5"></colgroup><tbody><tr id="TBL-2-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-1"> <span class="rm-lmr-10x-x-109">Fraction_Group  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-2"> <span class="rm-lmr-10x-x-109">Fraction                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-3"> <span class="rm-lmr-10x-x-109">Spectra_Filepath        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-4"> <span class="rm-lmr-10x-x-109">Label  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-1-5"> <span class="rm-lmr-10x-x-109">Sample  </span></td>
 </tr><tr id="TBL-2-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-1"> <span class="rm-lmr-10x-x-109">1                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-3"> <span class="rm-lmr-10x-x-109">Sample1-A                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-2-5"> <span class="rm-lmr-10x-x-109">1          </span></td>
 </tr><tr id="TBL-2-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-1"> <span class="rm-lmr-10x-x-109">2                      </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-2"> <span class="rm-lmr-10x-x-109">1                         </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-3"> <span class="rm-lmr-10x-x-109">Sample1-B                </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-4"> <span class="rm-lmr-10x-x-109">1       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-2-3-5"> <span class="rm-lmr-10x-x-109">2          </span></td>
@@ -994,7 +992,7 @@ An explanation of the variables can be found in Table 3.
 
 <a id="x1-34003r3"></a>
 <a id="x1-34004"></a>
-<figcaption class="caption"><span class="id">Table&nbsp;3: </span><span class="content">Explanation of the column of the experimental design table                   </span></figcaption><!-- tex4ht:label?: x1-34003r3  -->
+<figcaption class="caption"><span class="id">Table&nbsp;3: Explanation of the column of the experimental design table</span></figcaption><!-- tex4ht:label?: x1-34003r3  -->
 
  <table class="tabular" id="TBL-5"><colgroup id="TBL-5-1g"><col id="TBL-5-1"><col id="TBL-5-2"></colgroup><tbody><tr id="TBL-5-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-1-1"> <strong>variables</strong>        </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-1-2"> <!-- l. 1293 --><p class="noindent"><strong>value</strong>                                                                         </p></td>
 </tr><tr id="TBL-5-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-5-2-1"> <i>Fraction_Group</i>  </td><td class="td11" style="white-space:normal; text-align:left;" id="TBL-5-2-2"> <!-- l. 1293 --><p class="noindent"><span class="rm-lmr-10x-x-109">Index used to group fractions and source files.</span>                                </p></td>

From 5e145d161fb1aaa76e008ad0d21d4635cf104c16 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 16:10:42 +0930
Subject: [PATCH 072/183] removed purple background from task admonition

---
 _static/css/custom.css | 4 ----
 1 file changed, 4 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 5761e035..bafbda91 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -3,7 +3,3 @@
 div.highlight {
   background-color: #f6f8fa;
 }
-
-.task {
-  background-color: #c000c81a;
-}

From e15a415b40bbfbdc589a1807a70e62e51216d03e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 16:45:17 +0930
Subject: [PATCH 073/183] added matrix image. adding mathjax to render log
 equation

---
 conf.py                                       |  3 +
 .../labelfree/handout-clean129x.svg           | 58 +++++++++++++++++++
 .../openms-user-tutorial.md                   |  7 +++
 3 files changed, 68 insertions(+)
 create mode 100644 docs/images/openms-user-tutorial/labelfree/handout-clean129x.svg

diff --git a/conf.py b/conf.py
index 7ffb2807..bdebb765 100644
--- a/conf.py
+++ b/conf.py
@@ -34,6 +34,7 @@
   'notfound.extension',
   'sphinxcontrib.images',
   'sphinx_inline_tabs',
+  'sphinx.ext.mathjax'
 ]
 
 myst_enable_extensions = [
@@ -102,4 +103,6 @@
     'css/custom.css',
 ]
 
+mathjax_path = 'https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js'
+
 root_doc = 'docs/index'
diff --git a/docs/images/openms-user-tutorial/labelfree/handout-clean129x.svg b/docs/images/openms-user-tutorial/labelfree/handout-clean129x.svg
new file mode 100644
index 00000000..0e3adfab
--- /dev/null
+++ b/docs/images/openms-user-tutorial/labelfree/handout-clean129x.svg
@@ -0,0 +1,58 @@
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 0ebf0660..d458029b 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1072,6 +1072,13 @@ In this example, we just state that missing intensity values are represented by
 
 The goal of the analysis is the determination of differentially-expressed proteins among the different conditions C1-C4. We can specify the comparisons that we want to make in a *comparison* matrix. For this, let’s consider the following example:
 
+![comparison matrix](../images/openms-user-tutorial/labelfree/handout-clean129x.svg)
+
+This matrix has the following properties:
+
+- The number of rows equals the number of comparisons that we want to perform, the number of columns equals the number of conditions (here, column 1 refers to C1, column 2 to C2 and so forth).
+- The entries of each row consist of exactly one 1 and one -1, the others must be 0.
+- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate log {math} `\sigma_{1}`
 
 
 #### Result

From 49f780462627ebf98d11bd708b1a3dab9325c152 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 16:58:03 +0930
Subject: [PATCH 074/183] edited log equation

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index d458029b..ff08163a 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1078,7 +1078,7 @@ This matrix has the following properties:
 
 - The number of rows equals the number of comparisons that we want to perform, the number of columns equals the number of conditions (here, column 1 refers to C1, column 2 to C2 and so forth).
 - The entries of each row consist of exactly one 1 and one -1, the others must be 0.
-- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate log {math} `\sigma_{1}`
+- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate log \\(C2 \over C1\\)
 
 
 #### Result

From 609414c5c0f53e3fe95df2234e10e737b7bd1ce6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 17:12:37 +0930
Subject: [PATCH 075/183] use amsmath instead of mathjax

---
 conf.py                                                      | 3 ---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/conf.py b/conf.py
index bdebb765..7ffb2807 100644
--- a/conf.py
+++ b/conf.py
@@ -34,7 +34,6 @@
   'notfound.extension',
   'sphinxcontrib.images',
   'sphinx_inline_tabs',
-  'sphinx.ext.mathjax'
 ]
 
 myst_enable_extensions = [
@@ -103,6 +102,4 @@
     'css/custom.css',
 ]
 
-mathjax_path = 'https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js'
-
 root_doc = 'docs/index'
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index ff08163a..7e7fc950 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1078,7 +1078,7 @@ This matrix has the following properties:
 
 - The number of rows equals the number of comparisons that we want to perform, the number of columns equals the number of conditions (here, column 1 refers to C1, column 2 to C2 and so forth).
 - The entries of each row consist of exactly one 1 and one -1, the others must be 0.
-- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate log \\(C2 \over C1\\)
+- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate \begin{equation} \log_2 \frac{C_{2}}{C_{1}} \end{equation}
 
 
 #### Result

From 521a8826f85cfb2c1560d004d9b7d02c53b223ea Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 17:42:26 +0930
Subject: [PATCH 076/183] add math directive to equation

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 7e7fc950..8190a149 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1078,7 +1078,10 @@ This matrix has the following properties:
 
 - The number of rows equals the number of comparisons that we want to perform, the number of columns equals the number of conditions (here, column 1 refers to C1, column 2 to C2 and so forth).
 - The entries of each row consist of exactly one 1 and one -1, the others must be 0.
-- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate \begin{equation} \log_2 \frac{C_{2}}{C_{1}} \end{equation}
+- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate:
+```{math}
+ \begin{equation} \log_2 \frac{C_{2}}{C_{1}} \end{equation}
+ ```
 
 
 #### Result

From 5a3c1023c9cbebc6e7366aaacd804ac04d38b50c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 18:20:43 +0930
Subject: [PATCH 077/183] added more content up to chapter 4 protein inference

---
 .../openms-user-tutorial/labelfree/c2_c1-.png | Bin 0 -> 126911 bytes
 .../openms-user-tutorial/labelfree/c3_c2-.png | Bin 0 -> 152578 bytes
 .../openms-user-tutorial.md                   | 129 +++++++++++++++++-
 3 files changed, 128 insertions(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/labelfree/c2_c1-.png
 create mode 100644 docs/images/openms-user-tutorial/labelfree/c3_c2-.png

diff --git a/docs/images/openms-user-tutorial/labelfree/c2_c1-.png b/docs/images/openms-user-tutorial/labelfree/c2_c1-.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8190a149..6267cc38 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1078,14 +1078,141 @@ This matrix has the following properties:
 
 - The number of rows equals the number of comparisons that we want to perform, the number of columns equals the number of conditions (here, column 1 refers to C1, column 2 to C2 and so forth).
 - The entries of each row consist of exactly one 1 and one -1, the others must be 0.
-- The condition with the entry 1 constitutes the enumerator of the log2 fold-change. The one with entry -1 denotes the denominator. Hence, the first row states that we want calculate:
+- The condition with the entry `1` constitutes the enumerator of the log2 fold-change. The one with entry `-1` denotes the denominator. Hence, the first row states that we want calculate:
 ```{math}
  \begin{equation} \log_2 \frac{C_{2}}{C_{1}} \end{equation}
  ```
+We can generate such a matrix in R using the following code snippet in (for example) a new **R to R** node that takes over the R workspace from the previous node with all its variables:
+
+```rconsole
+comparison1<-matrix(c(-1,1,0,0),nrow=1)   
+comparison2<-matrix(c(-1,0,1,0),nrow=1)
+
+comparison3<-matrix(c(-1,0,0,1),nrow=1)  
+comparison4<-matrix(c(0,-1,1,0),nrow=1)
+
+comparison5<-matrix(c(0,-1,0,1),nrow=1)  
+comparison6<-matrix(c(0,0,-1,1),nrow=1)
+
+comparison <- rbind(comparison1, comparison2, comparison3, comparison4, comparison5, comparison6)
+row.names(comparison)<-c("C2-C1","C3-C1","C4-C1","C3-C2","C4-C2","C4-C3")
+```
+
+Here, we assemble each row in turn, concatenate them at the end, and provide row names for labeling the rows with the respective condition.
+In MSstats, the group comparison is then performed with the following line:
+
+```rconsole
+test.MSstats <- groupComparison(contrast.matrix=comparison, data=processed.quant)
+```
+No more parameters need to be set for performing the comparison.
+
+##### Result processing
+
+In a next R to R node, the results are being processed. The following code snippet will rename the spiked-in proteins to A,B,C,D,E, and F and remove the names of other proteins, which will be beneficial for the subsequent visualization, as for example performed in Figure 20:
+
+```rconsole
+  test.MSstats.cr <- test.MSstats$ComparisonResult   
+
+
+  # Rename spiked ins to A,B,C....  
+  pnames <- c("A", "B", "C", "D", "E", "F")
+
+  names(pnames) <- c(  
+  "sp|P44015|VAC2_YEAST",  
+  "sp|P55752|ISCB_YEAST",
+
+  "sp|P44374|SFG2_YEAST",  
+  "sp|P44983|UTR6_YEAST",  
+  "sp|P44683|PGA4_YEAST",
+
+  "sp|P55249|ZRT4_YEAST"  
+  )  
+
+  test.MSstats.cr.spikedins <- bind_rows(
+
+  test.MSstats.cr[grep("P44015", test.MSstats.cr$Protein),],
+
+  test.MSstats.cr[grep("P55752", test.MSstats.cr$Protein),],
+
+  test.MSstats.cr[grep("P44374", test.MSstats.cr$Protein),],
+
+  test.MSstats.cr[grep("P44683", test.MSstats.cr$Protein),],
+
+  test.MSstats.cr[grep("P44983", test.MSstats.cr$Protein),],
+
+  test.MSstats.cr[grep("P55249", test.MSstats.cr$Protein),]  
+  )  
+  # Rename Proteins
+
+  test.MSstats.cr.spikedins$Protein <- sapply(test.MSstats.cr.spikedins$Protein, function(x) {pnames[as.character(x)]})
+
+
+
+  test.MSstats.cr$Protein <- sapply(test.MSstats.cr$Protein, function(x) {
 
 
+    x <- as.character(x)  
+
+    if (x %in% names(pnames)) {
+
+
+      return(pnames[as.character(x)])  
+      } else {  
+      return("")
+
+    }
+  })
+
+```
+
+##### Export
+
+The last four nodes, each connected and making use of the same workspace from the last node, will export the results to a textual representation and volcano plots for further inspection. Firstly, quality control can be performed with the following snippet:
+
+```rconsole
+qcplot <- dataProcessPlots(processed.quant, type="QCplot",   
+        ylimDown=0,
+
+which.Protein = 'allonly',
+width=7, height=7, address=F)
+```
+
+The code for this snippet is embedded in the first output node of the workflow. The resulting boxplots show the log2 intensity distribution across the MS runs.
+The second node is an **R View (Workspace)** node that returns a Volcano plot which displays differentially expressed proteins between conditions C2 vs. C1. The plot is described in more detail in the following Result section. This is how you generate it:
+
+```rconsole
+groupComparisonPlots(data=test.MSstats.cr, type="VolcanoPlot",
+
+                    width=12, height=12,dot.size = 2,ylimUp = 7,
+
+                    which.Comparison = "C2-C1",
+                    address=F)
+```
+The last two nodes export the `MSstats` results as a KNIME table for potential further analysis or for writing it to a (e.g. csv) file. Note that you could also write output inside the Rscript if you are familiar with it. Use the following for an **R to Table** node exporting all results:
+
+```rconsole
+knime.out <- test.MSstats.cr
+```
+And this for an **R to Table** node exporting only results for the spike-ins:
+
+```rconsole
+knime.out <- test.MSstats.cr.spikedins
+```
+
 #### Result
 
+An excerpt of the main result of the group comparison can be seen in Figure 20.
+
+|![Volcano plots c2_c1](../images/openms-user-tutorial/labelfree/c2_c1-.png)|
+|:--:|
+|![Volcano plots c3_c2](../images/openms-user-tutorial/labelfree/c3_c2-.png)|
+|Figure 20: Volcano plots produced by the Group Comparison in MSstats The dotted line indicates an adjusted p-value threshold|
+
+The Volcano plots show differently expressed spiked-in proteins. In the left plot, which shows the fold-change C2-C1, we can see the proteins D and F (`sp|P44983|UTR6_YEAST` and `sp|P55249|ZRT4_YEAST`) are significantly over-expressed in C2, while the proteins B,C, and E (`sp|P55752|ISCB_YEAST`, `sp|P55752|ISCB_YEAST`, and `sp|P44683|PGA4_YEAST`) are under-expressed. In the right plot, which shows the fold-change ratio of C3 vs. C2, we can see the proteins E and C (`sp|P44683|PGA4_YEAST` and `sp|P44374|SFG2_YEAST`) over-expressed and the proteins A and F (`sp|P44015|VAC2_YEAST` and `sp|P55249|ZRT4_YEAST`) under-expressed. The plots also show further differentially-expressed proteins, which do not belong to the spiked-in proteins.
+
+The full analysis workflow can be found under:
+`Workflows` ► `MSstatsxstatPostProcessingxiPRG2015.knwf`
+
 ## Protein inference
 
 ### Extending the LFQ workflow by protein inference and quantification

From b9a64cf39488816db7e3d2bbd49fdd8c9819d476 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 17 Jul 2022 18:46:04 +0930
Subject: [PATCH 078/183] up to statistical validation of protein inference
 results 4.2

---
 .../openms-user-tutorial.md                   | 20 +++++++++++++++++++
 1 file changed, 20 insertions(+)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 6267cc38..8e5f6f77 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1215,8 +1215,28 @@ The full analysis workflow can be found under:
 
 ## Protein inference
 
+In the last chapter, we have successfully quantified peptides in a label-free experiment. As a next step, we will further extend this label-free quantification workflow by protein inference and protein quantification capabilities. This workflow uses some of the more advanced concepts of KNIME, as well as a few more nodes containing R code. For these reasons, you will not have to build it yourself. Instead, we have already prepared and copied this workflow to the USB sticks. Just import `Workflows` ► `labelfree_with_protein_quantification.knwf` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it.
+
+Before you can execute the workflow, you again have to correct the locations of
+the files in the Input Files nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
+
 ### Extending the LFQ workflow by protein inference and quantification
 
+We have made the following changes compared to the original label-free quantification workflow from the last chapter:
+
+- First, we have added a **ProteinQuantifier** node and connected its input port to the output port of the **ConsensusMapNormalizer** node.
+- This already enables protein quantification. **ProteinQuantifier** quantifies peptides by summarizing over all observed charge states and proteins by summarizing over their quantified peptides. It stores two output files, one for the quantified peptides and one for the proteins.
+- In this example, we consider only the protein quantification output file, which is written to the first output port of **ProteinQuantifier**.
+-  Because there is no dedicated node in KNIME to read back the **ProteinQuantifier** output file format into a KNIME table, we have to use a workaround. Here, we have added an additional URI Port to Variable node which converts the name of the output file to a so-called “flow variable” in KNIME. This variable is passed on to the next node **CSV Reader**, where it is used to specify the name of the input file to be read. If you double-click on **CSV Reader**, you will see that the text field, where you usually enter the location of the CSV file to be read, is greyed out. Instead, the flow variable is used to specify the location, as indicated by the small green button with the “v=?” label on the right.
+- The table containing the **ProteinQuantifier** results is filtered one more time in order to remove decoy proteins. You can have a look at the final list of quantified protein groups by right-clicking the **Row Filter** and selecting **Filtered**.
+- By default, i.e., when the second input port `protein_groups` is not used, **ProteinQuantifier** quantifies proteins using only the unique peptides, which usually results in rather low numbers of quantified proteins.
+- In this example, however, we have performed protein inference using Fido and
+used the resulting protein grouping information to also quantify indistinguishable proteins. In fact, we also used a greedy method in **FidoAdapter** (parameter `greedy_group_resolution`) to uniquely assign the peptides of a group to the most probable protein(s) in the respective group. This boosts the number of quantifications but slightly raises the chances to yield distorted protein quantities.
+- As a prerequisite for using **FidoAdapter**, we have added an **IDPosteriorErrorProbability** node within the ID meta node, between the **XTandemAdapter** (note the replacement of OMSSA because of ill-calibrated scores) and **PeptideIndexer**. We have
+set its parameter `prob_correct` to `true`, so it computes posterior probabilities instead of posterior error probabilities (1 - PEP). These are stored in the resulting idXML file and later on used by the Fido algorithm. Also note that we excluded FDR filtering from the standard meta node. Harsh filtering before inference impacts the calibration of the results. Since we filter peptides before quantification though, no potentially random peptides will be included in the results anyway.
+- Next, we have added a third outgoing connection to our ID meta node and connected it to the second input port of **ZipLoopEnd**. Thus, KNIME will wait until all input files have been processed by the loop and then pass on the resulting list of idXML files to the subsequent IDMerger node, which merges all identifications from all idXML files into a single idXML file. This is done to get a unique assignment of peptides to proteins over all samples.
+- Instead of the meta node **Protein inference** with **FidoAdapter**, we could have just used a **FidoAdapter** node ( **Community Nodes** > **OpenMS** > **ID Processing**). However, the meta node contains an additional subworkflow which, besides calling **FidoAdapter**, performs a statistical validation (e.g. (pseudo) receiver operating curves; ROCs) of the protein inference results using some of the more advanced KNIME and R nodes. The meta node also shows how to use **MzTabExporter** and **MzTabReader**.
+
 ### Statistical validation of protein inference results
 
 #### Data preparation

From a36c3644b61b52dc628274abb1604adf05f4e961 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 18 Jul 2022 20:11:08 +0930
Subject: [PATCH 079/183] changed rconsole to r for codeblocks

---
 .../visualize-with-openms.md                  |  2 --
 .../openms-user-tutorial.md                   | 22 +++++++++----------
 2 files changed, 11 insertions(+), 13 deletions(-)

diff --git a/docs/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md
index 8670aca1..e3a9518c 100644
--- a/docs/openms-applications-and-tools/visualize-with-openms.md
+++ b/docs/openms-applications-and-tools/visualize-with-openms.md
@@ -43,8 +43,6 @@ To import data into TOPPView:
 
   TOPPView automatically selects the **Map view** depending on the data you have imported.
 
-  <TODO: explain display options>
-
 You should be able to see your data in the **Viewer**.
 
 ## Process data in TOPPView
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8e5f6f77..5df9163d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -232,7 +232,7 @@ Afterwards open your R installation. If you use Windows, you will find an ”R x
 macOS, you will find R in your Applications folder. In R type the following lines (you might also copy them from the file
 **R** > **install_R_packages.R** folder on the USB stick):
 
-```rconsole
+```r
 install.packages('Rserve',,"http://rforge.net/",type="source")
 install.packages("Cairo")
 
@@ -853,7 +853,7 @@ For downstream analysis of the quantification results within the KNIME environme
 - Now, since we only want to plot intensities, we can add a **Column Filter** node by going to **Data Manipulation** > **Column Filter**. Connect its input port to the **Filtered output** port of the **Row Filter** node, and open its configuration dialog. We could either manually select the columns we want to keep, or, more elegantly, select **Wildcard/Regex Selection** and enter `intensity_?` as the pattern. KNIME will interactively show you which columns your pattern applies to while you’re typing.
 - Since we want to plot log intensities, we will now compute the log of all intensity values in our table. The easiest way to do this in KNIME is a small piece of R code. Add an **R Snippet** node `R` after **Column Filter** and double-click to configure. In the R Script text editor, enter the following code:
 
-  ```rconsole
+  ```r
   x <- knime.in       # store copy of input table in x
 
   x[x == 0] <- NA     # replace all zeros by NA (= missing value)
@@ -1046,7 +1046,7 @@ We load the file resulting from **MSStatsConverter** either by saving it with an
 
 The first node (**Table to R**) loads `MSstats` as well as the data from the previous KNIME node and performs a preprocessing step on the input data. The following inline R script ( needs to be pasted into the config dialog of the node):
 
-```rconsole
+```r
 library(MSstats)
 data <- knime.in
 quant <- OpenMStoMSstatsFormat(data, removeProtein_with1Feature = FALSE)
@@ -1055,7 +1055,7 @@ quant <- OpenMStoMSstatsFormat(data, removeProtein_with1Feature = FALSE)
 The inline R script allows further preparation of the data produced by **MSstatsConverter** before the actual analysis is performed. In this example, the lines with proteins, which were identified with only one feature, were retained. Alternatively they could be removed.
 In the same node, most importantly, the following line transforms the data into a format that is understood by `MSstats`:
 
-```rconsole
+```r
 processed.quant <- dataProcess(quant, censoredInt = 'NA')
 ```
 Here, `dataProcess` is one of the most important functions that the R package provides. The function performs the following steps:
@@ -1084,7 +1084,7 @@ This matrix has the following properties:
  ```
 We can generate such a matrix in R using the following code snippet in (for example) a new **R to R** node that takes over the R workspace from the previous node with all its variables:
 
-```rconsole
+```r
 comparison1<-matrix(c(-1,1,0,0),nrow=1)   
 comparison2<-matrix(c(-1,0,1,0),nrow=1)
 
@@ -1101,7 +1101,7 @@ row.names(comparison)<-c("C2-C1","C3-C1","C4-C1","C3-C2","C4-C2","C4-C3")
 Here, we assemble each row in turn, concatenate them at the end, and provide row names for labeling the rows with the respective condition.
 In MSstats, the group comparison is then performed with the following line:
 
-```rconsole
+```r
 test.MSstats <- groupComparison(contrast.matrix=comparison, data=processed.quant)
 ```
 No more parameters need to be set for performing the comparison.
@@ -1110,7 +1110,7 @@ No more parameters need to be set for performing the comparison.
 
 In a next R to R node, the results are being processed. The following code snippet will rename the spiked-in proteins to A,B,C,D,E, and F and remove the names of other proteins, which will be beneficial for the subsequent visualization, as for example performed in Figure 20:
 
-```rconsole
+```r
   test.MSstats.cr <- test.MSstats$ComparisonResult   
 
 
@@ -1169,7 +1169,7 @@ In a next R to R node, the results are being processed. The following code snipp
 
 The last four nodes, each connected and making use of the same workspace from the last node, will export the results to a textual representation and volcano plots for further inspection. Firstly, quality control can be performed with the following snippet:
 
-```rconsole
+```r
 qcplot <- dataProcessPlots(processed.quant, type="QCplot",   
         ylimDown=0,
 
@@ -1180,7 +1180,7 @@ width=7, height=7, address=F)
 The code for this snippet is embedded in the first output node of the workflow. The resulting boxplots show the log2 intensity distribution across the MS runs.
 The second node is an **R View (Workspace)** node that returns a Volcano plot which displays differentially expressed proteins between conditions C2 vs. C1. The plot is described in more detail in the following Result section. This is how you generate it:
 
-```rconsole
+```r
 groupComparisonPlots(data=test.MSstats.cr, type="VolcanoPlot",
 
                     width=12, height=12,dot.size = 2,ylimUp = 7,
@@ -1190,12 +1190,12 @@ groupComparisonPlots(data=test.MSstats.cr, type="VolcanoPlot",
 ```
 The last two nodes export the `MSstats` results as a KNIME table for potential further analysis or for writing it to a (e.g. csv) file. Note that you could also write output inside the Rscript if you are familiar with it. Use the following for an **R to Table** node exporting all results:
 
-```rconsole
+```r
 knime.out <- test.MSstats.cr
 ```
 And this for an **R to Table** node exporting only results for the spike-ins:
 
-```rconsole
+```r
 knime.out <- test.MSstats.cr.spikedins
 ```
 

From 56ac79562c03fe3069bc12315d78f1d3e081345c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 18 Jul 2022 20:50:01 +0930
Subject: [PATCH 080/183] trying cross-referencing

---
 conf.py                                       |   3 ++
 .../protein-inference/inference_metanode.png  | Bin 0 -> 59846 bytes
 .../protein-inference/proteinFDR.png          | Bin 0 -> 23895 bytes
 .../openms-user-tutorial.md                   |  39 ++++++++++++++++++
 4 files changed, 42 insertions(+)
 create mode 100644 docs/images/openms-user-tutorial/protein-inference/inference_metanode.png
 create mode 100644 docs/images/openms-user-tutorial/protein-inference/proteinFDR.png

diff --git a/conf.py b/conf.py
index 7ffb2807..c51cd35e 100644
--- a/conf.py
+++ b/conf.py
@@ -34,8 +34,11 @@
   'notfound.extension',
   'sphinxcontrib.images',
   'sphinx_inline_tabs',
+  'sphinx.ext.autosectionlabel',
 ]
 
+autosectionlabel_prefix_document = True
+
 myst_enable_extensions = [
   "tasklist",
   "dollarmath",
diff --git a/docs/images/openms-user-tutorial/protein-inference/inference_metanode.png b/docs/images/openms-user-tutorial/protein-inference/inference_metanode.png
new file mode 100644
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HcmV?d00001

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 5df9163d..e3c8a6ee 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1239,14 +1239,53 @@ set its parameter `prob_correct` to `true`, so it computes posterior probabiliti
 
 ### Statistical validation of protein inference results
 
+In the following section, we will explain the subworkflow contained in the **Protein inference with FidoAdapter** meta node.
+
 #### Data preparation
 
+For downstream analysis on the protein ID level in KNIME, it is again necessary to convert the idXML-file-format result generated from **FidoAdapter** into a KNIME table.
+
+- We use the **MzTabExporter** to convert the inference results from **FidoAdapter** to a human readable, tab-separated mzTab file. mzTab contains multiple sections,
+that are all exported by default, if applicable. This file, with its different sections can again be read by the **MzTabReader** that produces one output in KNIME table
+format (triangle ports) for each section. Some ports might be empty if a section did not exist. Of course, we continue by connecting the downstream nodes with the protein section output (second port).
+- Since the protein section contains single proteins as well as protein groups, we filter them for single proteins with the standard **Row Filter**.
+
 #### ROC curve of protein ID
 
+ROC Curves (Receiver Operating Characteristic curves) are graphical plots that visualize sensitivity (true-positive rate) against fall-out (false positive rate). They are often used to judge the quality of a discrimination method like e.g., peptide or protein identification engines. ROC Curve already provides the functionality of drawing ROC curves for binary classification problems. When configuring this node, select the `opt_global_target_decoy` column as the class (i.e. target outcome) column. We want to find out, how good our inferred protein probability discriminates between them,
+therefore add `best_search_engine_score[1]` (the inference engine score is treated like a peptide search engine score) to the list of *”Columns containing positive class probabilities”*. View the plot by right-clicking and selecting **View: ROC Curves**. A perfect classifier has
+an area under the curve (AUC) of 1.0 and its curve touches the upper left of the plot. However, in protein or peptide identification, the ground-truth (i.e., which target
+identifications are true, which are false) is usually not known. Instead, so called pseudoROC Curves are regularly used to plot the number of target proteins against the false
+discovery rate (FDR) or its protein-centric counterpart, the q-value. The FDR is approximated by using the target-decoy estimate in order to distinguish true IDs from
+false IDs by separating target IDs from decoy IDs.
+
 #### Posterior probability and FDR of protein IDs
 
+ROC curves illustrate the discriminative capability of the scores of IDs. In the case of protein identifications, Fido produces the posterior probability of each protein as
+the output score. However, a perfect score should not only be highly discriminative (distinguishing true from false IDs), it should also be “calibrated” (for probability indicating that all IDs with reported posterior probability scores of 95% should roughly have a 5% probability of being false. This implies that the estimated number of false
+positives can be computed as the sum of posterior error probabilities ( = 1 - posterior probability) in a set, divided by the number of proteins in the set. Thereby a
+posterior-probability-estimated FDR is computed which can be compared to the actual target-decoy FDR. We can plot calibration curves to help us visualize the quality of
+the score (when the score is interpreted as a probability as Fido does), by comparing how similar the target-decoy estimated FDR and the posterior probability estimated
+FDR are. Good results should show a close correspondence between these two measurements, although a non-correspondence does not necessarily indicate wrong results.
+
+The calculation is done by using a simple R script in R snippet. First, the target decoy protein FDR is computed as the proportion of decoy proteins among all significant protein IDs. Then posterior probabilistic-driven FDR is estimated by the average of the posterior error probability of all significant protein IDs. Since FDR is the property for a group of protein IDs, we can also calculate a local property for each protein: the q-value of a certain protein ID is the minimum FDR of any groups of protein IDs
+that contain this protein ID. We plot the protein ID results versus two different kinds of FDR estimates in R View(Table) (see {ref}`Fig. 22`).
+
+|![The workflow of statistical analysis of protein inference results](../images/openms-user-tutorial/protein-inference/inference_metanode.png)|
+|:--:|
+|Figure 21: The workflow of statistical analysis of protein inference results|
+
+```{Fig. 22}
+```
+|![The pseudo-ROC Curve of protein IDs](../images/openms-user-tutorial/protein-inference/proteinFDR.png)|
+|:--:|
+|Figure 22: The pseudo-ROC Curve of protein IDs. The accumulated number of protein IDs is plotted on two kinds of scales: target-decoy protein FDR and Fido posterior probability estimated FDR. The largest value of posterior probability estimated FDR is already smaller than 0.04, this is because the posterior probability output from Fido is generally very high|
+
 ## Isobaric analysis
 
+In the last chapters, we identified and quantified peptides in a label-free experiment.
+In this section, we would like to introduce a possible workflow for the analysis of isobaric data.
+
 ### Isobaric analysis workflow
 
 ### Excursion MSstatsTMT

From 090cffc503c1bf7c01a990c745ae41d54e8c09fb Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 19:28:48 +0930
Subject: [PATCH 081/183] added numref to conf.py and trying out link in
 openms-tutorial

---
 conf.py                                           |  3 +--
 .../openms-user-tutorial.md                       | 15 +++++++++++----
 2 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/conf.py b/conf.py
index c51cd35e..37d531ac 100644
--- a/conf.py
+++ b/conf.py
@@ -34,10 +34,9 @@
   'notfound.extension',
   'sphinxcontrib.images',
   'sphinx_inline_tabs',
-  'sphinx.ext.autosectionlabel',
 ]
 
-autosectionlabel_prefix_document = True
+numfig = True
 
 myst_enable_extensions = [
   "tasklist",
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index e3c8a6ee..31ce65d5 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,6 +71,8 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
+{numref}`target_to_image`
+
 ```{note}
 The OpenMS installation package for Windows automatically installs
 ProteoWizard, so you do not need to download and install it separately. Due
@@ -82,6 +84,13 @@ usually the most convenient option.
 To convert raw data to mzML using `ProteoWizard` you can either use MSConvertGUI (a
 graphical user interface) or `msconvert` (a simple command line tool).
 
+(target_to_image) =
+```{figure} ../images/openms-user-tutorial/introduction/proteowizard.png
+:alt: Logo
+:align: center
+:width: 240px
+```
+
 |![msconvertgui](../images/openms-user-tutorial/introduction/proteowizard.png)|
 |:--:|
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
@@ -1269,14 +1278,11 @@ the score (when the score is interpreted as a probability as Fido does), by comp
 FDR are. Good results should show a close correspondence between these two measurements, although a non-correspondence does not necessarily indicate wrong results.
 
 The calculation is done by using a simple R script in R snippet. First, the target decoy protein FDR is computed as the proportion of decoy proteins among all significant protein IDs. Then posterior probabilistic-driven FDR is estimated by the average of the posterior error probability of all significant protein IDs. Since FDR is the property for a group of protein IDs, we can also calculate a local property for each protein: the q-value of a certain protein ID is the minimum FDR of any groups of protein IDs
-that contain this protein ID. We plot the protein ID results versus two different kinds of FDR estimates in R View(Table) (see {ref}`Fig. 22`).
+that contain this protein ID. We plot the protein ID results versus two different kinds of FDR estimates in R View(Table) (see Fig. 22).
 
 |![The workflow of statistical analysis of protein inference results](../images/openms-user-tutorial/protein-inference/inference_metanode.png)|
 |:--:|
 |Figure 21: The workflow of statistical analysis of protein inference results|
-
-```{Fig. 22}
-```
 |![The pseudo-ROC Curve of protein IDs](../images/openms-user-tutorial/protein-inference/proteinFDR.png)|
 |:--:|
 |Figure 22: The pseudo-ROC Curve of protein IDs. The accumulated number of protein IDs is plotted on two kinds of scales: target-decoy protein FDR and Fido posterior probability estimated FDR. The largest value of posterior probability estimated FDR is already smaller than 0.04, this is because the posterior probability output from Fido is generally very high|
@@ -1284,6 +1290,7 @@ that contain this protein ID. We plot the protein ID results versus two differen
 ## Isobaric analysis
 
 In the last chapters, we identified and quantified peptides in a label-free experiment.
+
 In this section, we would like to introduce a possible workflow for the analysis of isobaric data.
 
 ### Isobaric analysis workflow

From fb7b53e202643fedd03af096437817808f450cbd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 19:38:16 +0930
Subject: [PATCH 082/183] added numref to conf.py and trying out link in
 openms-tutorial

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 31ce65d5..600904ed 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-{numref}`target_to_image`
+{numref}`target to image`
 
 ```{note}
 The OpenMS installation package for Windows automatically installs
@@ -85,6 +85,7 @@ To convert raw data to mzML using `ProteoWizard` you can either use MSConvertGUI
 graphical user interface) or `msconvert` (a simple command line tool).
 
 (target_to_image) =
+
 ```{figure} ../images/openms-user-tutorial/introduction/proteowizard.png
 :alt: Logo
 :align: center

From b1e7032b7fc32b44f87e028c06dbd1a46b3176cb Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 19:54:07 +0930
Subject: [PATCH 083/183] trying to get linking to figures working 1

---
 .../openms-user-tutorial.md                          | 12 +++++-------
 1 file changed, 5 insertions(+), 7 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 600904ed..8cb2829c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-{numref}`target to image`
+{numref}`target` blah blah.
 
 ```{note}
 The OpenMS installation package for Windows automatically installs
@@ -84,18 +84,16 @@ usually the most convenient option.
 To convert raw data to mzML using `ProteoWizard` you can either use MSConvertGUI (a
 graphical user interface) or `msconvert` (a simple command line tool).
 
-(target_to_image) =
 
-```{figure} ../images/openms-user-tutorial/introduction/proteowizard.png
-:alt: Logo
-:align: center
-:width: 240px
-```
+
+```{target}
 
 |![msconvertgui](../images/openms-user-tutorial/introduction/proteowizard.png)|
 |:--:|
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
+```
+
 Both tools are
 available in: `C: / Program Files / OpenMS-2.7.0 / share / OpenMS / THIRDPARTY / pwiz-bin`.
 

From 94cab5d1cf38bfd562be28717cb45d3cbd5ca1cd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 20:10:08 +0930
Subject: [PATCH 084/183] trying to get linking to figures working 1

---
 .../openms-user-tutorial.md                              | 9 ++-------
 1 file changed, 2 insertions(+), 7 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8cb2829c..1f0ac637 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-{numref}`target` blah blah.
+{ref}`Figure_1`
 
 ```{note}
 The OpenMS installation package for Windows automatically installs
@@ -84,16 +84,11 @@ usually the most convenient option.
 To convert raw data to mzML using `ProteoWizard` you can either use MSConvertGUI (a
 graphical user interface) or `msconvert` (a simple command line tool).
 
-
-
-```{target}
-
+(Figure_1)=
 |![msconvertgui](../images/openms-user-tutorial/introduction/proteowizard.png)|
 |:--:|
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
-```
-
 Both tools are
 available in: `C: / Program Files / OpenMS-2.7.0 / share / OpenMS / THIRDPARTY / pwiz-bin`.
 

From 00557e5cdb18fa3e8bd64db2abd1acb925337332 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 20:17:02 +0930
Subject: [PATCH 085/183] trying to get linking to figures working 2

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 1f0ac637..c51ec2c0 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-{ref}`Figure_1`
+Go to <a href="Figure_1">Figure 1</a>
 
 ```{note}
 The OpenMS installation package for Windows automatically installs

From 383480fa0e7e4176672fbc26b6be5d0ccb6d48fb Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 20:23:22 +0930
Subject: [PATCH 086/183] trying to get linking to figures working 3

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c51ec2c0..c23796b9 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-Go to <a href="Figure_1">Figure 1</a>
+Go to <a href="#Figure_1">Figure 1</a>
 
 ```{note}
 The OpenMS installation package for Windows automatically installs

From b38f587b40675c1d10c908a69e2d16fa800261c4 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 19 Jul 2022 20:37:52 +0930
Subject: [PATCH 087/183] trying to get linking to figures working 4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c23796b9..b378f395 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,7 +71,7 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-Go to <a href="#Figure_1">Figure 1</a>
+Go to <a href="#figure-1">Figure 1</a>
 
 ```{note}
 The OpenMS installation package for Windows automatically installs

From 80f4398eb79d58750ed27a37bac7dd00c4148014 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 22 Jul 2022 20:35:37 +0930
Subject: [PATCH 088/183] added more content to user tutorial

---
 .../isobaric_experimental_design.jpeg         | Bin 0 -> 424129 bytes
 .../isobaric/isobaric_img_output_knime.png    | Bin 0 -> 68844 bytes
 .../isobaric/isobaric_inference_wf.png        | Bin 0 -> 875434 bytes
 .../isobaric/isobaric_msstatstmt_wf.png       | Bin 0 -> 194010 bytes
 .../metabo/minimal_FFM_wf.png                 | Bin 0 -> 61038 bytes
 .../openms-user-tutorial.md                   | 275 +++++++++++++++++-
 6 files changed, 274 insertions(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/isobaric/isobaric_experimental_design.jpeg
 create mode 100644 docs/images/openms-user-tutorial/isobaric/isobaric_img_output_knime.png
 create mode 100644 docs/images/openms-user-tutorial/isobaric/isobaric_inference_wf.png
 create mode 100644 docs/images/openms-user-tutorial/isobaric/isobaric_msstatstmt_wf.png
 create mode 100644 docs/images/openms-user-tutorial/metabo/minimal_FFM_wf.png

diff --git a/docs/images/openms-user-tutorial/isobaric/isobaric_experimental_design.jpeg b/docs/images/openms-user-tutorial/isobaric/isobaric_experimental_design.jpeg
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diff --git a/docs/images/openms-user-tutorial/isobaric/isobaric_inference_wf.png b/docs/images/openms-user-tutorial/isobaric/isobaric_inference_wf.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b378f395..fc2047c4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -97,7 +97,7 @@ datasets/raw`.
 
 #### MSConvertGUI
 
-`MSConvertGUI` (see Fig. 1) exposes the main parameters for data conversion in a convenient graphical user interface.
+`MSConvertGUI` (see <a href="#figure-1">Fig. 1</a>) exposes the main parameters for data conversion in a convenient graphical user interface.
 
 #### msconvert
 
@@ -110,6 +110,7 @@ msconvert raw_data_file.RAW --filter ”peakPicking true 1-”
 
 in your command line.
 
+(Figure_2)=
 |![profile centroided](../images/openms-user-tutorial/introduction/profilecentroided.png)|
 |:--:|
 |Figure 2: The amount of data in a spectra is reduced by peak picking. Here a profile spectrum (blue) is converted to centroided data (green). Most algorithms from this point on will work with centroided data.|
@@ -1277,6 +1278,7 @@ that contain this protein ID. We plot the protein ID results versus two differen
 |![The workflow of statistical analysis of protein inference results](../images/openms-user-tutorial/protein-inference/inference_metanode.png)|
 |:--:|
 |Figure 21: The workflow of statistical analysis of protein inference results|
+
 |![The pseudo-ROC Curve of protein IDs](../images/openms-user-tutorial/protein-inference/proteinFDR.png)|
 |:--:|
 |Figure 22: The pseudo-ROC Curve of protein IDs. The accumulated number of protein IDs is plotted on two kinds of scales: target-decoy protein FDR and Fido posterior probability estimated FDR. The largest value of posterior probability estimated FDR is already smaller than 0.04, this is because the posterior probability output from Fido is generally very high|
@@ -1289,20 +1291,291 @@ In this section, we would like to introduce a possible workflow for the analysis
 
 ### Isobaric analysis workflow
 
+Let’s have a look at the workflow (see <a href="#figure-23">Fig 23</a>).
+
+(Figure_23)=
+|![Workflow for the analysis of isobaric data](../images/openms-user-tutorial/isobaric/isobaric_inference_wf.png)|
+|:--:|
+|Figure 23: Workflow for the analysis of isobaric data|
+
+The full analysis workflow can be found here:
+`Workflows` ► `IdentificationxquantificationxisobaricxinferencexepifanyxMSstatsTMT`
+
+The workflow has four input nodes. The first for the experimental design to allow for MSstatsTMT compatible export (**MSstatsConverter**). The second for the `.mzML` files with the centroided spectra from the isobaric labeling experiment and the third one for the `.fasta` database used for identification. The last one allows to specify an output path for the plots generated by the R View, which runs MSstatsTMT (I). The quantification (A) is performed using the **IsobaricAnalzyer**. The tool is able to extract and normalize quantitative information from TMT and iTRAQ data. The values can be assessed from centroided MS2 or MS3 spectra (if available). Isotope correction is performed based on the specified correction matrix (as provided by the manufacturer). The identification (C) is applied as known from the previous chapters by using database search and a target-decoy database.
+
+To reduce the complexity of the data for later inference the q-value estimation and FDR filtering is performed on PSM level for each file individually (B). Afterwards the identification (PSM) and quantiative information is combined using the **IDMapper**. After the processing of all available files, the intermediate results are aggregated (**FileMerger** - D). All PSM results are used for score estimation and protein inference (**Epifany**) (E). For detailed information about protein inference please see Chaper 4. Then, decoys are removed and the inference results are filtered via a protein group FDR. Peptide level results can be exported via **MzTabExporter** (F), protein level results can be obtained via the **ProteinQuantifier** (G) or the results can exported (**MSstatsConverter** - H) and further processed with the following R pipeline to allow for downstream processing using `MSstatsTMT`.
+
+Please import the workflow from `Workflows` ► `IdentificationxquantificationxisobaricxinferencexepifanyxMSstatsTMT` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it. Before you can execute the workflow, you have to correct the locations of the files in the **Input Files** nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
+
 ### Excursion MSstatsTMT
 
+The R package `MSstatsTMT` can be used for protein significance analysis in shotgun mass spectrometry-based proteomic experiments with tandem mass tag (TMT) labeling. `MSstatsTMT` provides functionality for two types of analysis & their visualization: Protein summarization based on peptide quantification and Model-based group comparison to detect significant changes in abundance. It depends on accurate feature detection, identification and quantification which can be performed e.g. by an OpenMS workflow.
+
+In general, `MSstatsTMT` can be used for data processing & visualization, as well as statistical modeling. Please see [^13] and the [MSstats](http://msstats.org/msstatstmt/) website for further information.
+
+There is also an [online lecture](https://youtu.be/3CDnrQxGLbA) and tutorial for `MSstatsTMT` from the May Institute Workshop 2020.
+
 ### Dataset and experimental design
 
+We are using the MSV000084264 ground truth dataset, which consists of TMT10plex controlled mixes of different concentrated UPS1 peptides spiked into SILAC HeLa peptides measured in a dilution series https://www.omicsdi.org/dataset/massive/MSV000084264. Figure 24 shows the experimental design. In this experiment, 5 different TMT10plex mixtures – different labeling strategies – were analysed. These were measured in triplicates represented by the 15 MS runs (3 runs each). The example data, database and experimental design to run the workflow can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/isobaric_MSV000084264/).
+
+(Figure_24)=
+|![Experimental Design](../images/openms-user-tutorial/isobaric/isobaric_experimental_design.jpeg)|
+|:--:|
+|Figure 24: Experimental Design|
+
+The experimental design in table format allows for `MSstatsTMT` compatible export. The design is represented by two tables. The first one <a href="#table-4">4</a> represents the overall structure of the experiment in terms of samples, fractions, labels and fraction groups. The second one <a href="#table-5">5</a> adds to the first by specifying specific conditions, biological replicates as well as mixtures and label for each channel. For additional information about the experimental design please see <a href="#table-3">Table 3</a>.
+
+<div class="table" id="table-4">
+
+
+<!-- l. 1737 --><p class="indent">   </p><figure class="float">
+
+
+<a id="x1-50003r4"></a>
+<a id="x1-50004"></a>
+<figcaption class="caption"><span class="id">Table&nbsp;4: </span><span class="content">Experimental Design 1
+</span></figcaption><!-- tex4ht:label?: x1-50003r5  -->
+ <table class="tabular" id="TBL-7"><colgroup id="TBL-7-1g"><col id="TBL-7-1"><col id="TBL-7-2"><col id="TBL-7-3"><col id="TBL-7-4"><col id="TBL-7-5"></colgroup><tbody><tr id="TBL-7-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-1-1">  <span class="rm-lmr-6">Spectra_Filepath                                                                   </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-1-2">  <span class="rm-lmr-6">Fraction  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-1-3">  <span class="rm-lmr-6">Label  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-1-4">  <span class="rm-lmr-6">Fraction_Group  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-1-5">  <span class="rm-lmr-6">Sample  </span></td>
+</tr><tr id="TBL-7-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-2-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-2-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-2-3">  <span class="rm-lmr-6">1        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-2-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-2-5">  <span class="rm-lmr-6">1          </span></td>
+</tr><tr id="TBL-7-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-3-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-3-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-3-3">  <span class="rm-lmr-6">2        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-3-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-3-5">  <span class="rm-lmr-6">2          </span></td>
+</tr><tr id="TBL-7-4-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-4-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-4-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-4-3">  <span class="rm-lmr-6">3        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-4-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-4-5">  <span class="rm-lmr-6">3          </span></td>
+</tr><tr id="TBL-7-5-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-5-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-5-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-5-3">  <span class="rm-lmr-6">4        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-5-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-5-5">  <span class="rm-lmr-6">4          </span></td>
+</tr><tr id="TBL-7-6-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-6-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-6-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-6-3">  <span class="rm-lmr-6">5        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-6-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-6-5">  <span class="rm-lmr-6">5          </span></td>
+</tr><tr id="TBL-7-7-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-7-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-7-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-7-3">  <span class="rm-lmr-6">6        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-7-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-7-5">  <span class="rm-lmr-6">6          </span></td>
+</tr><tr id="TBL-7-8-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-8-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-8-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-8-3">  <span class="rm-lmr-6">7        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-8-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-8-5">  <span class="rm-lmr-6">7          </span></td>
+</tr><tr id="TBL-7-9-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-9-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-9-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-9-3">  <span class="rm-lmr-6">8        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-9-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-9-5">  <span class="rm-lmr-6">8          </span></td>
+</tr><tr id="TBL-7-10-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-10-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-10-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-10-3">  <span class="rm-lmr-6">9        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-10-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-10-5">  <span class="rm-lmr-6">9          </span></td>
+</tr><tr id="TBL-7-11-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-11-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_01.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-11-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-11-3">  <span class="rm-lmr-6">10       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-11-4">  <span class="rm-lmr-6">1                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-11-5">  <span class="rm-lmr-6">10         </span></td>
+</tr><tr id="TBL-7-12-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-12-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-12-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-12-3">  <span class="rm-lmr-6">1        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-12-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-12-5">  <span class="rm-lmr-6">11         </span></td>
+</tr><tr id="TBL-7-13-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-13-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-13-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-13-3">  <span class="rm-lmr-6">2        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-13-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-13-5">  <span class="rm-lmr-6">12         </span></td>
+</tr><tr id="TBL-7-14-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-14-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-14-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-14-3">  <span class="rm-lmr-6">3        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-14-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-14-5">  <span class="rm-lmr-6">13         </span></td>
+</tr><tr id="TBL-7-15-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-15-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-15-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-15-3">  <span class="rm-lmr-6">4        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-15-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-15-5">  <span class="rm-lmr-6">14         </span></td>
+</tr><tr id="TBL-7-16-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-16-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-16-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-16-3">  <span class="rm-lmr-6">5        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-16-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-16-5">  <span class="rm-lmr-6">15         </span></td>
+</tr><tr id="TBL-7-17-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-17-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-17-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-17-3">  <span class="rm-lmr-6">6        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-17-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-17-5">  <span class="rm-lmr-6">16         </span></td>
+</tr><tr id="TBL-7-18-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-18-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-18-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-18-3">  <span class="rm-lmr-6">7        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-18-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-18-5">  <span class="rm-lmr-6">17         </span></td>
+</tr><tr id="TBL-7-19-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-19-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-19-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-19-3">  <span class="rm-lmr-6">8        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-19-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-19-5">  <span class="rm-lmr-6">18         </span></td>
+</tr><tr id="TBL-7-20-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-20-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-20-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-20-3">  <span class="rm-lmr-6">9        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-20-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-20-5">  <span class="rm-lmr-6">19         </span></td>
+</tr><tr id="TBL-7-21-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-21-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_02.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-21-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-21-3">  <span class="rm-lmr-6">10       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-21-4">  <span class="rm-lmr-6">2                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-21-5">  <span class="rm-lmr-6">20         </span></td>
+</tr><tr id="TBL-7-22-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-22-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-22-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-22-3">  <span class="rm-lmr-6">1        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-22-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-22-5">  <span class="rm-lmr-6">21         </span></td>
+</tr><tr id="TBL-7-23-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-23-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-23-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-23-3">  <span class="rm-lmr-6">2        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-23-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-23-5">  <span class="rm-lmr-6">22         </span></td>
+</tr><tr id="TBL-7-24-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-24-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-24-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-24-3">  <span class="rm-lmr-6">3        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-24-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-24-5">  <span class="rm-lmr-6">23         </span></td>
+</tr><tr id="TBL-7-25-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-25-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-25-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-25-3">  <span class="rm-lmr-6">4        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-25-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-25-5">  <span class="rm-lmr-6">24         </span></td>
+</tr><tr id="TBL-7-26-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-26-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-26-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-26-3">  <span class="rm-lmr-6">5        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-26-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-26-5">  <span class="rm-lmr-6">25         </span></td>
+</tr><tr id="TBL-7-27-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-27-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-27-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-27-3">  <span class="rm-lmr-6">6        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-27-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-27-5">  <span class="rm-lmr-6">26         </span></td>
+</tr><tr id="TBL-7-28-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-28-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-28-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-28-3">  <span class="rm-lmr-6">7        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-28-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-28-5">  <span class="rm-lmr-6">27         </span></td>
+</tr><tr id="TBL-7-29-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-3">  <span class="rm-lmr-6">8        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-5">  <span class="rm-lmr-6">28         </span></td>
+</tr><tr id="TBL-7-30-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-3">  <span class="rm-lmr-6">9        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-5">  <span class="rm-lmr-6">29         </span></td>
+</tr><tr id="TBL-7-31-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-3">  <span class="rm-lmr-6">10       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-5">  <span class="rm-lmr-6">30         </span></td></tr></tbody></table>
+
+
+   </figure>
+   </div>
+
+   <div class="table" id="table-5">
+
+
+   <!-- l. 1777 --><p class="indent">   </p><figure class="float">
+
+
+   <a id="x1-50005r5"></a>
+   <a id="x1-50006"></a>
+   <figcaption class="caption"><span class="id">Table&nbsp;5: </span><span class="content">Experimental Design 2
+   </span></figcaption><!-- tex4ht:label?: x1-50005r5  -->
+    <table class="tabular" id="TBL-8"><colgroup id="TBL-8-1g"><col id="TBL-8-1"><col id="TBL-8-2"><col id="TBL-8-3"><col id="TBL-8-4"><col id="TBL-8-5"></colgroup><tbody><tr id="TBL-8-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-1">  <span class="rm-lmr-6">Sample  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-2">  <span class="rm-lmr-6">MSstats_Condition  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-3">  <span class="rm-lmr-6">MSstats_BioReplicate  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-4">  <span class="rm-lmr-6">MSstats_Mixture  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-5">  <span class="rm-lmr-6">LabelName  </span></td>
+   </tr><tr id="TBL-8-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-1">  <span class="rm-lmr-6">1           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-5">  <span class="rm-lmr-6">126            </span></td>
+   </tr><tr id="TBL-8-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-1">  <span class="rm-lmr-6">2           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-5">  <span class="rm-lmr-6">127N          </span></td>
+   </tr><tr id="TBL-8-4-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-4-1">  <span class="rm-lmr-6">3           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-4-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-4-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-4-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-4-5">  <span class="rm-lmr-6">127C          </span></td>
+   </tr><tr id="TBL-8-5-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-5-1">  <span class="rm-lmr-6">4           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-5-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-5-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-5-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-5-5">  <span class="rm-lmr-6">128N          </span></td>
+   </tr><tr id="TBL-8-6-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-6-1">  <span class="rm-lmr-6">5           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-6-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-6-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-6-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-6-5">  <span class="rm-lmr-6">128C          </span></td>
+   </tr><tr id="TBL-8-7-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-7-1">  <span class="rm-lmr-6">6           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-7-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-7-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-7-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-7-5">  <span class="rm-lmr-6">129N          </span></td>
+   </tr><tr id="TBL-8-8-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-8-1">  <span class="rm-lmr-6">7           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-8-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-8-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-8-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-8-5">  <span class="rm-lmr-6">129C          </span></td>
+   </tr><tr id="TBL-8-9-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-9-1">  <span class="rm-lmr-6">8           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-9-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-9-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-9-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-9-5">  <span class="rm-lmr-6">130N          </span></td>
+   </tr><tr id="TBL-8-10-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-10-1">  <span class="rm-lmr-6">9           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-10-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-10-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-10-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-10-5">  <span class="rm-lmr-6">130C          </span></td>
+   </tr><tr id="TBL-8-11-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-11-1">  <span class="rm-lmr-6">10          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-11-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-11-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-11-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-11-5">  <span class="rm-lmr-6">131            </span></td>
+   </tr><tr id="TBL-8-12-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-12-1">  <span class="rm-lmr-6">11          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-12-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-12-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-12-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-12-5">  <span class="rm-lmr-6">126            </span></td>
+   </tr><tr id="TBL-8-13-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-13-1">  <span class="rm-lmr-6">12          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-13-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-13-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-13-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-13-5">  <span class="rm-lmr-6">127N          </span></td>
+   </tr><tr id="TBL-8-14-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-14-1">  <span class="rm-lmr-6">13          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-14-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-14-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-14-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-14-5">  <span class="rm-lmr-6">127C          </span></td>
+   </tr><tr id="TBL-8-15-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-15-1">  <span class="rm-lmr-6">14          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-15-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-15-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-15-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-15-5">  <span class="rm-lmr-6">128N          </span></td>
+   </tr><tr id="TBL-8-16-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-16-1">  <span class="rm-lmr-6">15          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-16-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-16-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-16-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-16-5">  <span class="rm-lmr-6">128C          </span></td>
+   </tr><tr id="TBL-8-17-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-17-1">  <span class="rm-lmr-6">16          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-17-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-17-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-17-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-17-5">  <span class="rm-lmr-6">129N          </span></td>
+   </tr><tr id="TBL-8-18-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-18-1">  <span class="rm-lmr-6">17          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-18-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-18-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-18-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-18-5">  <span class="rm-lmr-6">129C          </span></td>
+   </tr><tr id="TBL-8-19-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-19-1">  <span class="rm-lmr-6">18          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-19-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-19-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-19-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-19-5">  <span class="rm-lmr-6">130N          </span></td>
+   </tr><tr id="TBL-8-20-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-20-1">  <span class="rm-lmr-6">19          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-20-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-20-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-20-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-20-5">  <span class="rm-lmr-6">130C          </span></td>
+   </tr><tr id="TBL-8-21-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-21-1">  <span class="rm-lmr-6">20          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-21-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-21-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-21-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-21-5">  <span class="rm-lmr-6">131            </span></td>
+   </tr><tr id="TBL-8-22-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-22-1">  <span class="rm-lmr-6">21          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-22-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-22-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-22-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-22-5">  <span class="rm-lmr-6">126            </span></td>
+   </tr><tr id="TBL-8-23-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-23-1">  <span class="rm-lmr-6">22          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-23-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-23-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-23-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-23-5">  <span class="rm-lmr-6">127N          </span></td>
+   </tr><tr id="TBL-8-24-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-24-1">  <span class="rm-lmr-6">23          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-24-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-24-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-24-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-24-5">  <span class="rm-lmr-6">127C          </span></td>
+   </tr><tr id="TBL-8-25-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-25-1">  <span class="rm-lmr-6">24          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-25-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-25-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-25-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-25-5">  <span class="rm-lmr-6">128N          </span></td>
+   </tr><tr id="TBL-8-26-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-26-1">  <span class="rm-lmr-6">25          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-26-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-26-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-26-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-26-5">  <span class="rm-lmr-6">128C          </span></td>
+   </tr><tr id="TBL-8-27-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-27-1">  <span class="rm-lmr-6">26          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-27-2">  <span class="rm-lmr-6">0.125                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-27-3">  <span class="rm-lmr-6">0.125                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-27-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-27-5">  <span class="rm-lmr-6">129N          </span></td>
+   </tr><tr id="TBL-8-28-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-28-1">  <span class="rm-lmr-6">27          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-28-2">  <span class="rm-lmr-6">0.5                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-28-3">  <span class="rm-lmr-6">0.5                           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-28-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-28-5">  <span class="rm-lmr-6">129C          </span></td>
+   </tr><tr id="TBL-8-29-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-1">  <span class="rm-lmr-6">28          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-5">  <span class="rm-lmr-6">130N          </span></td>
+   </tr><tr id="TBL-8-30-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-1">  <span class="rm-lmr-6">29          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-5">  <span class="rm-lmr-6">130C          </span></td>
+   </tr><tr id="TBL-8-31-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-1">  <span class="rm-lmr-6">30          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-5">  <span class="rm-lmr-6">131            </span></td></tr></tbody></table>
+
+
+      </figure>
+      </div>
+
+After running the worklfow, the **MSstatsConverter** will convert the OpenMS output in addition with the experimental design to a file (.csv) which can be processed by using `MSstatsTMT`.
+
 #### MSstatsTMT analysis
 
+Here, we depict the analysis by `MSstatsTMT` using a segment of the isobaric analysis workflow (<a href="#figure-25">Fig. 25</a>). The segment is available as `Workflows`►`MSstatsTMT.knwf`.
+
+(Figure_25)=
+|![MSstatsTMT workflow segment](../images/openms-user-tutorial/isobaric/isobaric_msstatstmt_wf.png)|
+|:--:|
+|Figure 25: MSstatsTMT workflow segment|
+
+There are two input nodes, the first one takes the result (.csv) from the **MSstatsConverter** and the second a path to the directory where the plots generated by `MSstatsTMT` should be saved. The **R source** node loads the required packages, such as `dplyr` for data wrangling, `MSstatsTMT` for analysis and `MSstats` for plotting. The inputs are further processed in the **R View** node.
+
+Here, the data of the **Input File** is loaded into **R** using the flow variable [”URI-0”]:
+
+```r
+file <- substr(knime.flow.in[["URI-0"]], 6, nchar(knime.flow.in[["URI-0"]]))
+
+MSstatsConverter_OpenMS_out <- read.csv(file)
+data <- MSstatsConverter_OpenMS_out
+```
+
+The `OpenMStoMSstatsTMTFormat` function preprocesses the OpenMS report and converts it into the required input format for `MSstatsTMT`, by filtering based on unique peptides and measurements in each MS run.
+
+```r
+processed.data <- OpenMStoMSstatsTMTFormat(data)
+```
+
+Afterwards different normalization steps are performed (global, protein, runs) as well as data imputation by using the msstats method. In addition peptide level data is summarized to protein level data.
+
+```r
+quant.data <- proteinSummarization(processed.data,   
+                                  method="msstats",
+
+                                  global_norm=TRUE,  
+                                  reference_norm=TRUE,
+
+                                  MBimpute = TRUE,  
+                                  maxQuantileforCensored = NULL,
+
+                                  remove_norm_channel = TRUE,
+                                  remove_empty_channel =  TRUE)
+```
+
+There a lot of different possibilities to configure this method please have a look at the MSstatsTMT package for [additional detailed information](http://bioconductor.org/packages/release/bioc/html/MSstatsTMT.html).
+
+The next step is the comparions of the different conditions, here either a pairwise comparision can be performed or a confusion matrix can be created. The goal is to detect and compare the UPS peptides spiked in at different concentrations.
+
+```r
+# prepare contrast matrix   
+unique(quant.data$Condition)  
+
+comparison<-matrix(c(-1,0,0,1,
+
+                     0,-1,0,1,  
+                     0,0,-1,1,
+
+                     0,1,-1,0,  
+                     1,-1,0,0), nrow=5, byrow = T)  
+
+
+# Set the names of each row  
+row.names(comparison)<- contrasts <- c("1-0125",
+
+                                       "1-05",  
+                                       "1-0667",
+
+                                       "05-0667",  
+                                       "0125-05")
+
+# Set the column names
+colnames(comparison)<- c("0.125", "0.5", "0.667", "1")
+```
+
+The constructed confusion matrix is used in the `groupComparisonTMT` function to test for significant changes in protein abundance across conditions based on a family of linear mixed-effects models in TMT experiments.
+
+```r
+data.res <- groupComparisonTMT(data = quant.data,   
+                               contrast.matrix = comparison,
+
+                               moderated = TRUE, # do moderated t test
+
+                               adj.method = "BH") # multiple comparison adjustment
+data.res <- data.res %>% filter(!is.na(Protein))
+```
+
+In the next step the comparison can be plotted using the `groupComparisonPlots` function by `MSstats`.
+
+```r
+library(MSstats)  
+groupComparisonPlots(data=data.res.mod, type="VolcanoPlot", address=F, which.Comparison = "0125-05", sig = 0.05)
+```
+
+Here, we have a example output of the **R View**, which depicts the significant regulated UPS proteins in the comparison of 125 to 05 (<a href="figure-26">Fig. 26</a>).
+
+(Figure_26)=
+|![Volcanoplot of the group comparison regarding 0125 to 05](../images/openms-user-tutorial/isobaric/isobaric_img_output_knime.png)|
+|:--:|
+|Figure 26: Volcanoplot of the group comparison regarding 0125 to 05|
+
+All plots are saved to the in the beginning specified output directory in addition.
+
 ### Note
 
+The isobaric analysis does not always has to be performed on protein level, for example for phosphoproteomics studies one is usually interested on the peptide level - in addition inference on peptides with post-translational modification is not straight forward. Here, we present and additonal workflow on peptide level, which can potentially be adapted and used for such cases. Please see `Workflows`►`IdentificationxquantificationxisobaricxMSstatsTMT`
+
 ## Label-free quantification of metabolites
 
 ### Introduction
 
+Quantification and identification of chemical compounds are basic tasks in metabolomic studies. In this tutorial session we construct a UPLC-MS based, label-free quantification and identification workflow. Following quantification and identification we then perform statistical downstream analysis to detect quantification values that differ significantly between two conditions. This approach can, for example, be used to detect biomarkers. Here, we use two spike-in conditions of a dilution series (0.5 mg/l and 10.0 mg/l, male blood background, measured in triplicates) comprising seven isotopically labeled compounds. The goal of this tutorial is to detect and quantify these differential spike-in compounds against the complex background.
+
 ### Basics of non-targeted metabolomics data analysis
 
+For the metabolite quantification we choose an approach similar to the one used for peptides, but this time based on the OpenMS `FeatureFinderMetabo` method. This feature finder again collects peak picked data into individual mass traces. The reason
+why we need a different feature finder for metabolites lies in the step after trace detection: the aggregation of isotopic traces belonging to the same compound ion into the same feature. Compared to peptides with their averagine model, small molecules
+have very different isotopic distributions. To group small molecule mass traces correctly, an aggregation model tailored to small molecules is thus needed.
+
+- Create a new workflow called for instance ”Metabolomics”.
+- Add an **Input File** node and configure it with one mzML file from the `Example_Data`►`Metabolomics`►`datasets`.
+- Add a **FeatureFinderMetabo** node (from **Community Nodes** > **OpenMS** > **Quantitation**) and
+connect the first output port of the **Input File** to the **FeatureFinderMetabo**.
+-  For an optimal result adjust the following settings. Please note that some of these are advanced parameters.
+- Connect a **Output Folder** to the output of the **FeatureFinderMetabo** (see <a href="#figure-27">Fig. 27</a>).
+
+(Figure_27)=
+|![FeatureFinderMetabo workflow](../images/openms-user-tutorial/metabo/minimal_FFM_wf.png)|
+|:--:|
+|Figure 27: FeatureFinderMetabo workflow|
+
+In the following advanced parameters will be highlighted. These parameter can be altered if the `Show advanced parameter` field in the specific tool is activated.
+
+|**parameter**|**value**|
+|:------------|:--------|
+|*algorithm*→*common*→*chrom_fwhm*|8.0|
+|*algorithm*→*mtd*→*trace_termination_criterion*|sample_rate|
+|*algorithm*→*mtd*→*min_trace_length*|3.0|
+|*algorithm*→*mtd*→*max_trace_length*|600.0|
+|*algorithm*→*epd*→*width_filtering*|off|
+|*algorithm*→*ffm*→*report_convex_hulls*|true|
+
+The parameters change the behavior of **FeatureFinderMetabo** as follows:
+
+- **chrom_fwhm**: The expected chromatographic peak width in seconds.
+- **trace_termination_criterion**: In the first stage **FeatureFinderMetabo** assembles
+mass traces with a pre-defined mass accuracy. If this parameter is set to ’outlier’, the extension of a mass trace is stopped after a predefined number of consecutive outliers is found. If this parameter is set to ’sample_rate’, the extension of a mass trace is stopped once the ratio of collected peaks versus visited spectra falls below the ratio given by `min_sample_rate`.
+-  **min_trace_length**: Minimal length of a mass trace in seconds. Choose a small value, if you want to identify low-intensity compounds.
+- **max_trace_length**: Maximal length of a mass trace in seconds. Set this parameter to -1 to disable the filtering by maximal length.
+- **width_filtering**: **FeatureFinderMetabo** can remove features with unlikely peak widths from the results. If activated it will use the interval provided by the parameters `min_fwhm` and `max_fwhm`.
+- **report_convex_hulls**: If set to true, convex hulls including mass traces will be reported for all identified features. This increases the output size considerably.
+
+The output file .featureXML can be visualized with TOPPView on top of the used `.mzML` file - in a so called layer - to look at the identified features.
+
+First start TOPPView and open the example `.mzML` file (see <a href="#figure-28">Fig. 28</a>). Afterwards open the `.featureXML` output as new layer (see <a href="#figure-29">Fig. 29</a>). The overlay is depicted in <a href="#figure-30">Figure 30</a>.
+
+
+
+
 ### Basic metabolite identification
 
 #### Convert your data into a KNIME table

From d2150f4d0d53e51ea65722c70a0a4d41b81215a8 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 23 Jul 2022 14:21:37 +0930
Subject: [PATCH 089/183] up to 6.3 of user tutorial

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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index fc2047c4..6d652144 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1571,12 +1571,99 @@ mass traces with a pre-defined mass accuracy. If this parameter is set to ’out
 
 The output file .featureXML can be visualized with TOPPView on top of the used `.mzML` file - in a so called layer - to look at the identified features.
 
-First start TOPPView and open the example `.mzML` file (see <a href="#figure-28">Fig. 28</a>). Afterwards open the `.featureXML` output as new layer (see <a href="#figure-29">Fig. 29</a>). The overlay is depicted in <a href="#figure-30">Figure 30</a>.
+First start TOPPView and open the example `.mzML` file (see <a href="#figure-28">Fig. 28</a>). Afterwards open the `.featureXML` output as new layer (see <a href="#figure-29">Fig. 29</a>). The overlay is depicted in <a href="#figure-30">Figure 30</a>. The zoom of the `.mzML` - `.featureXML` overlay shows the individual mass traces and the assembly of those in a feature (see <a href="#figure-31">Fig. 31</a>).
 
+(Figure_28)=
+|![Opened .mzML in TOPPView](../images/openms-user-tutorial/metabo/ToppView_1.png)|
+|:--:|
+|Figure 28: Opened .mzML in TOPPView|
+
+(Figure_29)=
+|![Add new layer in TOPPView](../images/openms-user-tutorial/metabo/ToppView_2.png)|
+|:--:|
+|Figure 29: Add new layer in TOPPView|
+
+(Figure_30)=
+|![Overlay of the .mzML layer with the .featureXML layer](../images/openms-user-tutorial/metabo/ToppView_3.png)|
+|:--:|
+|Figure 30: Overlay of the .mzML layer with the .featureXML layer|
+
+(Figure_31)=
+|![Zoom of the overlay of the .mzML with the .featureXML layer](../images/openms-user-tutorial/metabo/ToppView_4.png)|
+|:--:|
+|Figure 31: Zoom of the overlay of the .mzML with the .featureXML layer. Here the individual isotope traces (blue lines) are assembled into a feature here shown as convex hull (rectangular box).|
+
+The workflow can be extended for multi-file analysis, here an **Input Files** node is to be used instead of the **Input File** node. In front of the **FeatureFinderMetabo**, a **ZipLoopStart** and behind **ZipLoopEnd** has to be used, since **FeatureFinderMetabo** will analysis on file to file bases.
+
+To facilitate the collection of features corresponding to the same compound ion across different samples, an alignment of the samples’ feature maps along retention time is often helpful. In addition to local, small-scale elution differences, one can often see constant retention time shifts across large sections between samples. We can use linear transformations to correct for these large scale retention differences. This brings the majority of corresponding compound ions close to each other. Finding the correct corresponding ions is then faster and easier, as we don’t have to search as far around individual features.
+
+(Figure_32)=
+|![map alignment example](../images/openms-user-tutorial/metabo/align.png)|
+|:--:|
+|Figure 32: The first feature map is used as a reference to which other maps are aligned. The calculated transformation brings corresponding features into close retention time proximity. Linking of these features form a so-called consensus features of a consensus map.|
 
+- After the **ZipLoopEnd** node, add a **MapAlignerPoseClustering** node (**Community Nodes**>**OpenMS**>**Map Alignment**), set its Output Type to featureXML, and adjust the following settings:
 
+|**parameter**|	**value**|
+|:------------|:---------|
+|*algorithm* → *max_num_peaks_considered*|	−1|
+|*algorithm* → *superimposer* → *mz_pair_max_distance*|	0.005|
+|*algorithm* → *superimposer* → *num_used_points*|	10000|
+|*algorithm* → *pairfinder* → *distance_RT* → *max_difference*|	20.0|
+|*algorithm* → *pairfinder* → *distance_MZ* → *max_difference*|	20.0|
+|*algorithm* → *pairfinder* → *distance_MZ* → *unit*|	ppm|
+
+`MapAlignerPoseClustering` provides an algorithm to align the retention time scales of multiple input files, correcting shifts and distortions between them. Retention time adjustment may be necessary to correct for chromatography differences e.g. before data from multiple LC-MS runs can be combined (feature linking). The alignment algorithm implemented here is the pose clustering algorithm.
+
+The parameters change the behavior of `MapAlignerPoseClustering` as follows:
+- **max_num_peaks_considered**: The maximal number of peaks/features to be considered per map. To use all, set this parameter to -1.
+- **mz_pair_max_distance**: Maximum of m/z deviation of corresponding elements in different maps. This condition applies to the pairs considered in hashing.
+- **num_used_points**: Maximum number of elements considered in each map (selected by intensity). Use a smaller number to reduce the running time and to disregard weak signals during alignment.
+- **distance_RT → max_difference**: Features that have a larger RT difference will never be paired.
+- **distance_MZ →max_difference**: Features that have a larger m/z difference will never be paired.
+- **distance_MZ →unit**: Unit used for the parameter distance_MZ max_difference, either Da or ppm.
+
+The next step after retention time correction is the grouping of corresponding features in multiple samples. In contrast to the previous alignment, we assume no linear relations of features across samples. The used method is tolerant against local swaps in elution order.
+
+(Figure_33)=
+|![feature linking example](../images/openms-user-tutorial/metabo/link.png)|
+|:--:|
+|Figure 33: Features A and B correspond to the same analyte. The linking of features between runs (indicated by an arrow) allows comparing feature intensities.|
+
+- After the **MapAlignerPoseClustering** node, add a **FeatureLinkerUnlabeledQT** node (**Community Nodes** > **OpenMS**>**Map Alignment**) and adjust the following settings:
+    
+    |**parameter**|**value**|
+    |:------------|:--------|
+    |*algorithm* → *distance_RT* → *max_difference*|40|
+    |*algorithm* → *distance_MZ* → *max_difference*|20|
+    |*algorithm* → *distance_MZ* → *unit*|ppm|
+    
+    The parameters change the behavior of **FeatureLinkerUnlabeledQT** as follows (similar to the parameters we adjusted for **MapAlignerPoseClustering**):
+    
+    - **distance_RT → max_difference**: Features that have a larger RT difference will never be paired.
+    - **distance_MZ → max_difference**: Features that have a larger m/z difference will never be paired.
+    - **distance_MZ → unit**: Unit used for the parameter distance_MZ max_difference, either Da or ppm.
+    
+- After the **FeatureLinkerUnlabeledQT** node, add a **TextExporter** node (**Community Nodes** > **OpenMS** > **File Handling**).
+- Add an **Output Folder** node and configure it with an output directory where you want to store the resulting files.
+- Run the pipeline and inspect the output.
+
+(Figure_34)=
+|![Label-free quantification workflow for metabolites](../images/openms-user-tutorial/metabo/metabo_part1_with_labels.png)|
+|:--:|
+|Figure 34: Label-free quantification workflow for metabolites.|
+
+You should find a single, tab-separated file containing the information on where metabolites were found and with which intensities. You can also add **Output Folder** nodes at different stages of the workflow and inspect the intermediate results (e.g., identified metabolite features for each input map). The complete workflow can be seen in <a href="#figure-34">Figure 34</a>. In the following section we will try to identify those metabolites.
+
+The **FeatureLinkerUnlabeledQT** output can be visualized in TOPPView on top of the input and output of the **FeatureFinderMetabo** (see <a href-"#figure-35">Fig 35</a>).
+
+(Figure_35)=
+|![Label-free quantification workflow for metabolites](../images/openms-user-tutorial/metabo/ToppView_5.png)|
+|:--:|
+|Figure 35: Visualization of .consensusXML output over the .mzML and .featureXML ’layer’.|
 
 ### Basic metabolite identification
+At the current state we found several metabolites in the individual maps but so far don’t know what they are. To identify metabolites, OpenMS provides multiple tools, including search by mass: the AccurateMassSearch node searches observed masses against the Human Metabolome Database (HMDB)[^14]<sup>,</sup> [^15]<sup>,</sup> [^16]. We start with the workflow from the previous section (see <a href="#figure-34">Figure 34</a>).
 
 #### Convert your data into a KNIME table
 

From 1514ee2b0611904453fcc58884ec96674b26d63a Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 23 Jul 2022 14:45:12 +0930
Subject: [PATCH 090/183] fixed some links and rendering of tables. Also tried
 to link footnote to external website

---
 .../openms-user-tutorial.md                   | 26 +++++++++----------
 1 file changed, 12 insertions(+), 14 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 6d652144..b001f922 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -942,9 +942,9 @@ Afterwards, the results are scored using the **FalseDiscoveryRate** node and fil
 
 #### Experimental design
 
-As mentioned before, the downstream analysis can be performed using `MSstats`. In this case, an experimental design has to be specified for the OpenMS workflow. The structure of the experimental design used in OpenMS in case of the iPRG dataset is specified in Table 2.
+As mentioned before, the downstream analysis can be performed using `MSstats`. In this case, an experimental design has to be specified for the OpenMS workflow. The structure of the experimental design used in OpenMS in case of the iPRG dataset is specified in <a href="#table-2">Table 2</a>.
 
-<div class="table">
+<div class="table" id="table-2">
 
 
 <!-- l. 1238 --><p class="indent">   </p><figure class="float">
@@ -986,7 +986,7 @@ As mentioned before, the downstream analysis can be performed using `MSstats`. I
    </figure>
    </div>
 
-An explanation of the variables can be found in Table 3.
+An explanation of the variables can be found in <a href="#table-3">Table 3</a>.
 
 <div class="table">
 
@@ -1317,7 +1317,7 @@ There is also an [online lecture](https://youtu.be/3CDnrQxGLbA) and tutorial for
 
 ### Dataset and experimental design
 
-We are using the MSV000084264 ground truth dataset, which consists of TMT10plex controlled mixes of different concentrated UPS1 peptides spiked into SILAC HeLa peptides measured in a dilution series https://www.omicsdi.org/dataset/massive/MSV000084264. Figure 24 shows the experimental design. In this experiment, 5 different TMT10plex mixtures – different labeling strategies – were analysed. These were measured in triplicates represented by the 15 MS runs (3 runs each). The example data, database and experimental design to run the workflow can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/isobaric_MSV000084264/).
+We are using the MSV000084264 ground truth dataset, which consists of TMT10plex controlled mixes of different concentrated UPS1 peptides spiked into SILAC HeLa peptides measured in a dilution series https://www.omicsdi.org/dataset/massive/MSV000084264. <a href="#figure-24">Figure 24</a> shows the experimental design. In this experiment, 5 different TMT10plex mixtures – different labeling strategies – were analysed. These were measured in triplicates represented by the 15 MS runs (3 runs each). The example data, database and experimental design to run the workflow can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/isobaric_MSV000084264/).
 
 (Figure_24)=
 |![Experimental Design](../images/openms-user-tutorial/isobaric/isobaric_experimental_design.jpeg)|
@@ -1367,11 +1367,10 @@ The experimental design in table format allows for `MSstatsTMT` compatible expor
 </tr><tr id="TBL-7-29-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-3">  <span class="rm-lmr-6">8        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-29-5">  <span class="rm-lmr-6">28         </span></td>
 </tr><tr id="TBL-7-30-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-3">  <span class="rm-lmr-6">9        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-30-5">  <span class="rm-lmr-6">29         </span></td>
 </tr><tr id="TBL-7-31-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-1">  <span class="rm-lmr-6">161117_SILAC_HeLa_UPS1_TMT10_SPS_MS3_Mixture1_03.mzML  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-2">  <span class="rm-lmr-6">1            </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-3">  <span class="rm-lmr-6">10       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-4">  <span class="rm-lmr-6">3                     </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-7-31-5">  <span class="rm-lmr-6">30         </span></td></tr></tbody></table>
+  </figure>
+  </div>
 
 
-   </figure>
-   </div>
-
    <div class="table" id="table-5">
 
 
@@ -1380,8 +1379,7 @@ The experimental design in table format allows for `MSstatsTMT` compatible expor
 
    <a id="x1-50005r5"></a>
    <a id="x1-50006"></a>
-   <figcaption class="caption"><span class="id">Table&nbsp;5: </span><span class="content">Experimental Design 2
-   </span></figcaption><!-- tex4ht:label?: x1-50005r5  -->
+   <figcaption class="caption"><span class="id">Table&nbsp;5: Experimental Design 2 </span></figcaption><!-- tex4ht:label?: x1-50005r5  -->
     <table class="tabular" id="TBL-8"><colgroup id="TBL-8-1g"><col id="TBL-8-1"><col id="TBL-8-2"><col id="TBL-8-3"><col id="TBL-8-4"><col id="TBL-8-5"></colgroup><tbody><tr id="TBL-8-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-1">  <span class="rm-lmr-6">Sample  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-2">  <span class="rm-lmr-6">MSstats_Condition  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-3">  <span class="rm-lmr-6">MSstats_BioReplicate  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-4">  <span class="rm-lmr-6">MSstats_Mixture  </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-1-5">  <span class="rm-lmr-6">LabelName  </span></td>
    </tr><tr id="TBL-8-2-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-1">  <span class="rm-lmr-6">1           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-2-5">  <span class="rm-lmr-6">126            </span></td>
    </tr><tr id="TBL-8-3-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-1">  <span class="rm-lmr-6">2           </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-3-5">  <span class="rm-lmr-6">127N          </span></td>
@@ -1413,10 +1411,8 @@ The experimental design in table format allows for `MSstatsTMT` compatible expor
    </tr><tr id="TBL-8-29-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-1">  <span class="rm-lmr-6">28          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-2">  <span class="rm-lmr-6">1                          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-3">  <span class="rm-lmr-6">1                             </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-29-5">  <span class="rm-lmr-6">130N          </span></td>
    </tr><tr id="TBL-8-30-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-1">  <span class="rm-lmr-6">29          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-2">  <span class="rm-lmr-6">0.667                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-3">  <span class="rm-lmr-6">0.667                        </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-30-5">  <span class="rm-lmr-6">130C          </span></td>
    </tr><tr id="TBL-8-31-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-1">  <span class="rm-lmr-6">30          </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-2">  <span class="rm-lmr-6">Norm                    </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-3">  <span class="rm-lmr-6">Norm                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-4">  <span class="rm-lmr-6">1                       </span></td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-8-31-5">  <span class="rm-lmr-6">131            </span></td></tr></tbody></table>
-
-
-      </figure>
-      </div>
+  </figure>
+  </div>
 
 After running the worklfow, the **MSstatsConverter** will convert the OpenMS output in addition with the experimental design to a file (.csv) which can be processed by using `MSstatsTMT`.
 
@@ -1785,7 +1781,7 @@ At the current state we found several metabolites in the individual maps but so
 
 ## References
 
-[^1]: OpenMS, [OpenMS home page]((http://www.openms.de/)) [online].
+[^1]: OpenMS, <a href="http://www.openms.de/">OpenMS home page</a>[online].
 
 [^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
 O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, OpenMS - an opensource software framework for mass spectrometry., BMC bioinformatics 9(1)
@@ -1799,3 +1795,5 @@ software platform for mass spectrometry data analysis, Nature Methods 13(9),
 [^4]: O. Kohlbacher, K. Reinert, C. Gröpl, E. Lange, N. Pfeifer, O. Schulz-Trieglaff, and
 M. Sturm, TOPP–the OpenMS proteomics pipeline., Bioinformatics 23(2) (Jan.
 2007). 7, 83
+
+[^5]: M. R. Berthold, N. Cebron, F. Dill, T. R. Gabriel, T. Kötter, T. Meinl, P. Ohl, C. Sieb, K. Thiel, and B. Wiswedel, KNIME: The Konstanz Information Miner, in Studies in Classification, Data Analysis, and Knowledge Organization (GfKL 2007), Springer, 2007.

From a2ccea492bcb19bc05018e0b0c6812231cb925ce Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 23 Jul 2022 16:20:55 +0930
Subject: [PATCH 091/183] added references as footnotes

---
 .../openms-user-tutorial.md                   | 110 +++++++++++++++++-
 1 file changed, 109 insertions(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b001f922..644c5ce1 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1781,7 +1781,7 @@ At the current state we found several metabolites in the individual maps but so
 
 ## References
 
-[^1]: OpenMS, <a href="http://www.openms.de/">OpenMS home page</a>[online].
+[^1]: OpenMS, <a href="http://www.openms.de/">OpenMS home page</a> [online].
 
 [^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
 O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, OpenMS - an opensource software framework for mass spectrometry., BMC bioinformatics 9(1)
@@ -1797,3 +1797,111 @@ M. Sturm, TOPP–the OpenMS proteomics pipeline., Bioinformatics 23(2) (Jan.
 2007). 7, 83
 
 [^5]: M. R. Berthold, N. Cebron, F. Dill, T. R. Gabriel, T. Kötter, T. Meinl, P. Ohl, C. Sieb, K. Thiel, and B. Wiswedel, KNIME: The Konstanz Information Miner, in Studies in Classification, Data Analysis, and Knowledge Organization (GfKL 2007), Springer, 2007.
+
+[^6]: M. Sturm and O. Kohlbacher, TOPPView: An Open-Source Viewer for Mass Spectrometry Data, Journal of proteome research 8(7), 3760–3763 (July 2009), doi:10.1021/pr900171m. 7
+
+[^7]: RDKit: Open-source cheminformatics, http://www.rdkit.org, [Online; accessed
+31-August-2018]. 25
+
+[^8]: C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, and E. Willighagen, The
+Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and
+Bioinformatics, Journal of Chemical Information and Computer Sciences 43(2),
+493–500 (2003), PMID: 12653513, doi:10.1021/ci025584y. 25
+
+[^9]: L. Y. Geer, S. P. Markey, J. A. Kowalak, L. Wagner, M. Xu, D. M. Maynard, X. Yang,
+W. Shi, and S. H. Bryant, Open mass spectrometry search algorithm, Journal of
+Proteome Research 3(5), 958–964 (2004). 30
+
+[^10]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
+arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
+
+[^11]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
+arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
+
+[^12]: M. Choi, Z. F. Eren-Dogu, C. Colangelo, J. Cottrell, M. R. Hoopmann, E. A. Kapp,
+S. Kim, H. Lam, T. A. Neubert, M. Palmblad, B. S. Phinney, S. T. Weintraub,
+B. MacLean, and O. Vitek, ABRF Proteome Informatics Research Group (iPRG)
+2015 Study: Detection of Differentially Abundant Proteins in Label-Free Quantitative LC-MS/MS Experiments, J. Proteome Res. 16(2), 945–957 (2017), doi:
+10.1021/acs.jproteome.6b00881. 40
+
+[^13]: T. Huang, M. Choi, S. Hao, and O. Vitek, MSstatsTMT: Protein Significance Analysis in shotgun mass spectrometry-based proteomic experiments with tandem
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+OpenSWATH enables automated, targeted analysis of data-independent acquisition MS data, Nature Biotechnology 32(3), 219–223 (Mar. 2014). 83, 87
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+R. Aebersold, Targeted Data Extraction of the MS/MS Spectra Generated by
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+J. Pfeuffer, G. Rosenberger, M. Rurik, U. Schmitt, J. Veit, M. Walzer, D. Wojnar,
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+for mass spectrometry data analysis, Nat. Methods 13(9), 741–748 (sep 2016),doi:10.1038/nmeth.3959. 83
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From e584752feb3e4e1811c1dd3552d2ecce7bfd1fdd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 13:27:48 +0930
Subject: [PATCH 092/183] test using VS code editor

---
 .../openms-user-tutorial.md                   | 24 ++++++++-----------
 1 file changed, 10 insertions(+), 14 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 644c5ce1..36c5727a 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -876,10 +876,10 @@ You have now constructed an entire identification and label-free quantification
 
 ### Identification and quantification of the iPRG2015 data with subsequent MSstats analysis
 
-Advanced downstream data analysis of quantitative mass spectrometry-based proteomics data can be performed using MSstats [^11]. This tool can be combined with
+Advanced downstream data analysis of quantitative mass spectrometry-based proteomics data can be performed using MSstats[^11]. This tool can be combined with
 an OpenMS preprocessing pipeline (e.g. in KNIME). The OpenMS experimental design is used to present the data in an MSstats-conformant way for the analysis. Here,
 we give an example how to utilize these resources when working with quantitative label-free data. We describe how to use OpenMS and MSstats for the analysis of the
-ABRF iPRG2015 dataset [^12].
+ABRF iPRG2015 dataset[^12].
 
 ```{note}
 Reanalysing the full dataset from scratch would take too long. In the following tutorial, we will focus on just the conversion process and the downstream analysis.
@@ -898,9 +898,9 @@ described in [^12], aims at evaluating the effect of statistical analysis softwa
 accuracy of results on a proteomics label-free quantification experiment. The data is
 based on four artificial samples with known composition (background: 200 ng *S. cerevisiae*). These were spiked with different quantities of individual digested proteins,
 whose identifiers were masked for the competition as yeast proteins in the provided
-database (see Table 1).
+database (see <a href="#table-1">Table 1</a>).
 
-<div class="table">
+<div class="table" id="table-1">
 
 <!-- l. 1198 --><p class="indent">   </p><figure class="float">
 
@@ -920,9 +920,8 @@ quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 
 </tr></tbody></table></div>
 
-
-  </figure>
-   </div>
+</figure>
+</div>
 
 #### Identification and quantification
 
@@ -1651,7 +1650,7 @@ The next step after retention time correction is the grouping of corresponding f
 
 You should find a single, tab-separated file containing the information on where metabolites were found and with which intensities. You can also add **Output Folder** nodes at different stages of the workflow and inspect the intermediate results (e.g., identified metabolite features for each input map). The complete workflow can be seen in <a href="#figure-34">Figure 34</a>. In the following section we will try to identify those metabolites.
 
-The **FeatureLinkerUnlabeledQT** output can be visualized in TOPPView on top of the input and output of the **FeatureFinderMetabo** (see <a href-"#figure-35">Fig 35</a>).
+The **FeatureLinkerUnlabeledQT** output can be visualized in TOPPView on top of the input and output of the **FeatureFinderMetabo** (see <a href="#figure-35">Fig 35</a>).
 
 (Figure_35)=
 |![Label-free quantification workflow for metabolites](../images/openms-user-tutorial/metabo/ToppView_5.png)|
@@ -1815,14 +1814,11 @@ Proteome Research 3(5), 958–964 (2004). 30
 [^10]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
 arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
 
-[^11]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
-arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
+[^11]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311, arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
 
 [^12]: M. Choi, Z. F. Eren-Dogu, C. Colangelo, J. Cottrell, M. R. Hoopmann, E. A. Kapp,
-S. Kim, H. Lam, T. A. Neubert, M. Palmblad, B. S. Phinney, S. T. Weintraub,
-B. MacLean, and O. Vitek, ABRF Proteome Informatics Research Group (iPRG)
-2015 Study: Detection of Differentially Abundant Proteins in Label-Free Quantitative LC-MS/MS Experiments, J. Proteome Res. 16(2), 945–957 (2017), doi:
-10.1021/acs.jproteome.6b00881. 40
+S. Kim, H. Lam, T. A. Neubert, M. Palmblad, B. S. Phinney, S. T. Weintraub, B. MacLean, and O. Vitek, ABRF Proteome Informatics Research Group (iPRG)
+2015 Study: Detection of Differentially Abundant Proteins in Label-Free Quantitative LC-MS/MS Experiments, J. Proteome Res. 16(2), 945–957 (2017), doi: 10.1021/acs.jproteome.6b00881. 40
 
 [^13]: T. Huang, M. Choi, S. Hao, and O. Vitek, MSstatsTMT: Protein Significance Analysis in shotgun mass spectrometry-based proteomic experiments with tandem
 mass tag (TMT) labeling., (2020), doi:10.18129/B9.bioc.MSstatsTMT. 55

From 0a54cc84a4baaf7bfb75ae8affa1948970568f69 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 14:29:25 +0930
Subject: [PATCH 093/183] up to spectral library search

---
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 .../metabo/metabo_part2.png                   | Bin 0 -> 86685 bytes
 .../metabo/metabo_part3.png                   | Bin 0 -> 107901 bytes
 .../openms-user-tutorial.md                   |  74 +++++++++++++++++-
 4 files changed, 73 insertions(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/metabo/mad.png
 create mode 100644 docs/images/openms-user-tutorial/metabo/metabo_part2.png
 create mode 100644 docs/images/openms-user-tutorial/metabo/metabo_part3.png

diff --git a/docs/images/openms-user-tutorial/metabo/mad.png b/docs/images/openms-user-tutorial/metabo/mad.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 36c5727a..c94c7646 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -465,7 +465,7 @@ The complete workflow is shown in below image. `FileInfo` can produce two differ
 |Figure 8: A minimal workflow calling `FileInfo` on a single file.|
 
 - All nodes are still marked red, since we are missing an actual input file. Double-click the Input File node and select
-  **Browse**. In the file system browser select **Example_Data** > **Introduction** > **datasets** > **tiny** > **velos005614.mzML**
+  **Browse**. In the file system browser select `Example_Data` ► `Introduction` ► `datasets` ► `tiny` ► `velos005614.mzML`
   and click **Open**. Afterwards close the dialog by clicking **Ok**.
 
 ```{note}
@@ -1660,12 +1660,84 @@ The **FeatureLinkerUnlabeledQT** output can be visualized in TOPPView on top of
 ### Basic metabolite identification
 At the current state we found several metabolites in the individual maps but so far don’t know what they are. To identify metabolites, OpenMS provides multiple tools, including search by mass: the AccurateMassSearch node searches observed masses against the Human Metabolome Database (HMDB)[^14]<sup>,</sup> [^15]<sup>,</sup> [^16]. We start with the workflow from the previous section (see <a href="#figure-34">Figure 34</a>).
 
+- Add a **FileConverter** node (**Community Nodes** > **OpenMS** > **File Handling**) and connect the output of the FeatureLinkerUnlabeledQT to the incoming port.
+- Open the Configure dialog of the **FileConverter** node and select the tab **OutputTypes**. In the drop down list for FileConverter.1.out select **featureXML**.
+- Add an **AccurateMassSearch** node (**Community Nodes** > **OpenMS** > **Utilities**) and connect the output of the **FileConverter** node to the first port of the **AccurateMassSearch** node.
+- Add four **Input File** nodes and configure them with the following files:
+  - `Example_Data` ► `Metabolomics` ► `databases` ► `PositiveAdducts.tsv`
+    This file specifies the list of adducts that are considered in the positive mode. Each line contains the formula and charge of an adduct separated by a semicolon (e.g. M+H;1+). The mass of the adduct is calculated automatically.
+  - `Example_Data` ► `Metabolomics` ► `databases` ► `NegativeAdducts.tsv`
+    This file specifies the list of adducts that are considered in the negative mode analogous to the positive mode.
+  - `Example_Data` ► `Metabolomics` ► `databases` ► `HMDBMappingFile.tsv`
+    This file contains information from a metabolite database in this case from HMDB. It has three (or more) tab-separated columns: mass, formula, and identifier(s). This allows for an efficient search by mass.
+  - `Example_Data` ► `Metabolomics` ► `databases` ► `HMDB2StructMapping.tsv`
+    This file contains additional information about the identifiers in the mapping file. It has four tab-separated columns that contain the identifier, name, SMILES, and INCHI. These will be included in the result file. The identifiers in this file must match the identifiers in the `HMDBMappingFile.tsv`.
+- In the same order as they are given above connect them to the remaining input ports of the **AccurateMassSearch** node.
+- Add an **Output Folder** node and connect the first output port of the
+**AccurateMassSearch** node to the **Output Folder** node.
+
+The result of the **AccurateMassSearch** node is in the mzTab format[^17] so you can easily open it in a text editor or import it into Excel or KNIME, which we will do in the next section. The complete workflow from this section is shown in <a href="#figure-36">Figure 36</a>.
+
+(Figure_36)=
+|![Label-free quantification and identification workflow for metabolites](../images/openms-user-tutorial/metabo/metabo_part2.png)|
+|:--:|
+|Figure 36: Label-free quantification and identification workflow for metabolites.|
+
 #### Convert your data into a KNIME table
 
+The result from the TextExporter node as well as the result from the **AccurateMassSearch** node are files while standard KNIME nodes display and process only KNIME tables. To convert these files into KNIME tables we need two different nodes. For the **AccurateMassSearch** results, we use the **MzTabReader** node (**Community Nodes** > **OpenMS** > **Conversion** > **mzTab**) and its **Small Molecule Section** port. For the result of the **TextExporter**, we use the **ConsensusTextReader** (**Community Nodes** > **OpenMS** > **Conversion**).
+When executed, both nodes will import the OpenMS files and provide access to the data as KNIME tables. The retention time values are exported as a list using the **MzTabReader** based on the current PSI-Standard. This has to be parsed using the **SplitCollectionColumn**, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the **ColumnRename**. You can now combine both tables using the **Joiner** node (**Manipulation** > **Column** > **Split & Combine**) and configure it to match the m/z and retention time values of the respective tables. The full workflow is shown in <a href="#figure-37">Figure 37</a>.
+
+(Figure_37)=
+|![Label-free quantification and identification workflow for metabolites that loads the results into KNIME and joins the tables](../images/openms-user-tutorial/metabo/metabo_part3.png)|
+|:--:|
+|Figure 37: Label-free quantification and identification workflow for metabolites that loads the results into KNIME and joins the tables.|
+
 #### Adduct grouping
 
+Metabolites commonly co-elute as ions with different adducts (e.g., glutathione+H, glutathione+Na) or with charge-neutral modifications (e.g., water loss). Grouping such related ions allows to leverage information across features. For example, a low intensity, single trace feature could still be assigned a charge and adduct due to a matching high-quality feature. Several OpenMS tools, such as **AccurateMassSearch**, can use this information to, for example, narrow down candidates for identification.
+
+For this grouping task, we provide the **MetaboliteAdductDecharger** node. Its method explores the combinatorial space of all adduct combinations in a charge range for optimal explanations. Using defined adduct probabilities, it assigns co-eluting features having suitable mass shifts and charges those adduct combinations which maximize overall ion probabilities.
+
+The tool works natively with featureXML data, allowing the use of reported convex hulls. On such a single-sample level, co-elution settings can be chosen more stringently, as ionization-based adducts should not influence the elution time: Instead, elution differences of related ions should be due to slightly differently estimated times for their feature centroids.
+
+Alternatively, consensusXML data from feature linking can be converted for use, though with less chromatographic information. Here, the elution time averaging for features linked across samples, motivates wider co-elution tolerances.
+
+The two main tool outputs are a consensusXML file with compound groups of related input ions, and a featureXML containing the input file but annotated with inferred adduct information and charges.
+
+Options to respect or replace ion charges or adducts allow for example:
+- Heuristic but faster, iterative adduct grouping(**MetaboliteAdductDecharger → MetaboliteFeatureDeconvolution → q_try** set to “feature”) by chaining multiple **MetaboliteAdductDecharger** nodes with growing adduct sets, charge ranges or otherwise relaxed tolerances.
+- More specific feature linking (**FeatureLinkerUnlabeledQT → algorithm → ignore_adduct** set to “false”)
+
+  (Figure_38)=
+|![Metabolite Adduct Decharger adduct grouping workflow](../images/openms-user-tutorial/metabo/mad.png)|
+|:--:|
+|Figure 38: Metabolite Adduct Decharger adduct grouping workflow. |
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetabolitexAdductxGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
+</div>
+
 #### Visualizing data
 
+Now that you have your data in KNIME you should try to get a feeling for the capabilities of KNIME.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Check out the <b>Molecule Type Cast</b> node (<b>Chemistry<b> > <b>Translators</b>) together with subsequent cheminformatics nodes (e.g. <b>RDKit From Molecule</b>(<b>Community Nodes</b> > <b>RDKit</b> > <b>Converters</b>)) to render the structural formula contained in the result table.
+</div>
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Have a look at the <b>Column Filter</b> node to reduce the table to the interesting columns, e.g., only the Ids, chemical formula, and intensities.
+</div>
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Try to compute and visualize the m/z and retention time error of the different feature elements (from the input maps) of each consensus feature. Hint: A nicely configured <b>Math Formula (Multi Column)</b> node should suffice.
+</div>
+
 #### Spectral library search
 
 #### Manual validation

From f32b9379d57e97f92efad85842a29fb7aa82c1d7 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 16:10:27 +0930
Subject: [PATCH 094/183] up to OpenSWATH chapter 7

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 create mode 100644 docs/images/openms-user-tutorial/metabo/speclib.png

diff --git a/docs/images/openms-user-tutorial/metabo/denovoid.png b/docs/images/openms-user-tutorial/metabo/denovoid.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c94c7646..5b5dc562 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1709,7 +1709,7 @@ Options to respect or replace ion charges or adducts allow for example:
 - Heuristic but faster, iterative adduct grouping(**MetaboliteAdductDecharger → MetaboliteFeatureDeconvolution → q_try** set to “feature”) by chaining multiple **MetaboliteAdductDecharger** nodes with growing adduct sets, charge ranges or otherwise relaxed tolerances.
 - More specific feature linking (**FeatureLinkerUnlabeledQT → algorithm → ignore_adduct** set to “false”)
 
-  (Figure_38)=
+(Figure_38)=
 |![Metabolite Adduct Decharger adduct grouping workflow](../images/openms-user-tutorial/metabo/mad.png)|
 |:--:|
 |Figure 38: Metabolite Adduct Decharger adduct grouping workflow. |
@@ -1725,7 +1725,7 @@ Now that you have your data in KNIME you should try to get a feeling for the cap
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title"><b>Task</b></p>
-Check out the <b>Molecule Type Cast</b> node (<b>Chemistry<b> > <b>Translators</b>) together with subsequent cheminformatics nodes (e.g. <b>RDKit From Molecule</b>(<b>Community Nodes</b> > <b>RDKit</b> > <b>Converters</b>)) to render the structural formula contained in the result table.
+Check out the <b>Molecule Type Cast</b> node (<b>Chemistry</b> > <b>Translators</b>) together with subsequent cheminformatics nodes (e.g. <b>RDKit From Molecule</b>(<b>Community Nodes</b> > <b>RDKit</b> > <b>Converters</b>)) to render the structural formula contained in the result table.
 </div>
 
 <div class="admonition task" name="html-admonition">
@@ -1740,24 +1740,182 @@ Try to compute and visualize the m/z and retention time error of the different f
 
 #### Spectral library search
 
+Identifying metabolites using only the accurate mass may lead to ambiguous results. In practice, additional information (e.g. the retention time) is used to further narrow down potential candidates. Apart from MS1-based features, tandem mass spectra (MS2) of metabolites provide additional information. In this part of the tutorial, we take a look on how metabolite spectra can be identified using a library of previously identified spectra.
+
+Because these libraries tend to be large we don’t distribute them with OpenMS.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
+</div>
+
+(Figure_39)=
+|![Spectral library identification workflow](../images/openms-user-tutorial/metabo/speclib.png)|
+|:--:|
+|Figure 39: Spectral library identification workflow.|
+
+Run the workflow and inspect the output.
+
 #### Manual validation
 
+In metabolomics, matches between tandem spectra and spectral libraries are manually validated. Several commercial and free online resources exist which help in that task. Some examples are:
+
+- mzCloud contains only spectra from Thermo Orbitrap instruments. The webpage requires Microsoft Silverlight which currently does not work in modern browsers (see the following [link](https://www.mzcloud.org/DataViewer).
+- MassBank North America (MoNA) has spectra from different instruments but falls short in number of spectra (compared to Metlin and mzCloud). See the following [link](http://mona.fiehnlab.ucdavis.edu/spectra/display/KNA00122).
+- METLIN includes 961,829 molecules ranging from lipids, steroids, metabolites, small peptides, carbohydrates, exogenous drugs and toxicants. In total over 14,000 metabolites.
+
+Here, we will use METLIN to manually validate metabolites.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
+</div>
+
+(Figure_40)=
+|![Tandem spectrum of glutathione. Visualized in TOPPView.](../images/openms-user-tutorial/metabo/glutathioneTV.png)|
+|:--:|
+|Figure 40: Tandem spectrum of glutathione. Visualized in TOPPView.|
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+On the METLIN homepage search for **Name** Glutathione using the **Advanced Search**. See the [link](https://metlin.scripps.edu/landing_page.php?pgcontent=advanced_search). Note that free registration is required. Which collision energy (and polarity) gives the best (visual) match to your experimental spectrum in TOPPView? Here you can compare the fragmentation patterns in both spectra shown by the Intensity or relative Intensity, the m/z of a peak and the distance between peaks. Each distance between two peaks corresponds to a fragment of elemental composition (e.g., NH2 with the charge of one would have mass of two peaks of 16.023 Th).
+</div>
+
+(Figure_41)=
+|![Tandem spectrum of glutathione. Visualized in Metlin. Note that several fragment spectra from varying collision energies are available.](../images/openms-user-tutorial/metabo/glutathioneMetlin.png)|
+|:--:|
+|Figure 41: Tandem spectrum of glutathione. Visualized in Metlin. Note that several fragment spectra from varying collision energies are available.|
+
 #### De novo identification
 
+Another method for MS2 spectra-based metabolite identification is de novo identification. This approach can be used in addition to the other methods (accurate mass search, spectral library search) or individually if no spectral library is available. In this part of the tutorial, we discuss how metabolite spectra can be identified using de
+novo tools. To this end, the tools SIRIUS and CSI:FingerID ([^18]<sup>,</sup> [^19]<sup>,</sup> [^20]) were integrated in the OpenMS Framework as SiriusAdapter. SIRIUS uses isotope pattern analysis to detect the molecular formula and further analyses the fragmentation pattern
+of a compound using fragmentation trees. CSI:FingerID is a method for searching a
+fingerprint of a small molecule (metabolite) in a molecular structure database.
+The node **SiriusAdapter** is able to work in different modes depending on the provided input.
+
+- Input: mzML - SiriusAdapter will search all MS2 spectra in a map.
+- Input: mzML, featureXML (FeatureFinderMetabo) - SiriusAdapter can use the provided feature information to reduce the search space to valid features with MS2 spectra. Additionally it can use the isotopic trace information.
+- Input: mzML, featureXML (FeatureFinderMetabo / MetaboliteAdductDecharger / AccurateMassSearch) - SiriusAdapter can use the feature information as mentioned above together with feature adduct information from adduct grouping or previous identification.
+
+By using a mzML and featureXML, SIRIUS gains a lot of additional information by using the OpenMS tools for preprocessing.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Construct the workflow as shown in <a href="#figure-42">Fig. 42</a>.
+<code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
+Use the file <code>MetabolitexDeNovoID.mzML</code> as input for your workflow.
+</div>
+
+Below we show an example workflow for de novo identification (<a href="#figure-42">Fig. 42</a>). Here, the node **FeatureFinderMetabo** is used for feature detection to annotate analytes in mz, rt, intensity and charge. This is followed by adduct grouping, trying to asses possible adducts based on the feature space using the **MetaboliteAdductDecharger**. In addition, the **HighResPrecursorMassCorrector** can use the newly generated feature information to map MS2 spectra, which were measured on one of the isotope traces to the monoisotopic precursor. This helps with feature mapping and analyte identification in the **SiriusAdapter** due to the usage of additional MS2 spectra that belong to a specific feature.
+
+(Figure_42)=
+|![De novo identification workflow](../images/openms-user-tutorial/metabo/denovoid.png)|
+|:--:|
+|Figure 42: *De novo* identification workflow|
+
+Run the workflow and inspect the output.
+
+The output consists of two mzTab files and an internal .ms file. One mzTab for SIRIUS and the other for the CSI:FingerID. These provide information about the chemical formula, adduct and the possible compound structure. The information is referenced to the spectrum used in the analysis. Additional information can be extracted from the **SiriusAdapter** by setting an ”out_workspace_directory”. Here the SIRIUS workspace will be provided after the calculation has finished. This workspace contains information about annotated fragments for each successfully explained compound.
+
 ### Downstream data analysis and reporting
 
+In this part of the metabolomics session we take a look at more advanced downstream analysis and the use of the statistical programming language R. As laid out in the introduction we try to detect a set of spike-in compounds against a complex blood background. As there are many ways to perform this type of analysis we provide a complete workflow.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Import the workflow from <code>Workflows</code> ► <code>metabolitexID.knwf</code> in KNIME:
+<b>File</b> > <b>Import KNIME Workflow...</b>
+</div>
+
+The section below will guide you in your understanding of the different parts of the workflow. Once you understood the workflow you should play around and be creative. Maybe create a novel visualization in KNIME or R? Do some more elaborate statistical analysis? Note that some basic R knowledge is required to fully understand the processing in **R Snippet** nodes.
+
 #### Signal processing and data preparation for identification
 
+The following part is analogous to what you did for the simple metabolomics pipeline.
+
 #### Data preparation for quantification
 
+The first part is identical to what you did for the simple metabolomics pipeline. Additionally, we convert zero intensities into NA values and remove all rows that contain at least one NA value from the analysis. We do this using a very simple **R Snippet** and subsequent **Missing Value filter** node.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Inspect the <b>R Snippet</b> by double-clicking on it. The KNIME table that is passed to an <b>R Snippet</b> node is available in R as a data.frame named <code>knime.in</code>. The result of this node will be read from the data.frame <code>knime.out</code> after the script finishes. Try to understand and evaluate parts of the script (Eval Selection). In this dialog you can also print intermediary results using for example the R command <code>head(knime.in)</code> or <code>cat(knime.in)</code> to the Console pane.
+</div>
+
 #### Statistical analysis
 
+After we linked features across all maps, we want to identify features that are significantly deregulated between the two conditions. We will first scale and normalize the data, then perform a t-test, and finally correct the obtained p-values for multiple testing using Benjamini-Hochberg. All of these steps will be carried out in individual **R Snippet** nodes.
+- Double-click on the first **R Snippet** node labeled ”log scaling” to open the **R Snippet** dialog. In the middle you will see a short R script that performs the log scaling. To perform the log scaling we use a so-called regular expression (<code>grepl</code>) to select all columns containing the intensities in the six maps and take the log2 logarithm.
+- The output of the log scaling node is also used to draw a boxplot that can be used to examine the structure of the data. Since we only want to plot the intensities in the different maps (and not m/z or rt) we first use a **Column Filter** node to keep only the columns that contain the intensities. We connect the resulting table to a **Box Plot** node which draws one box for every column in the input table. Right-click and select **View: Box Plot**
+- The median normalization is performed in a similar way to the log scaling. First we calculate the median intensity for each intensity column, then we subtract the median from every intensity.
+- Open the **Box Plot** connected to the normalization node and compare it to the box plot connected to the log scaling node to examine the effect of the median normalization.
+- To perform the t-test we defined the two groups we want to compare. Finally we save the p-values and fold-changes in two new columns named p-value and FC.
+- The **Numeric Row Splitter** is used to filter less interesting parts of the data. In this case we only keep columns where the fold-change is ≥ 2.
+- We adjust the p-values for multiple testing using Benjamini-Hochberg and keep all consensus features with a q-value ≤ 0.01 (i.e. we target a false-discovery rate of 1%).
+
 #### Interactive visualization
 
+KNIME supports multiple nodes for interactive visualization with interrelated output. The nodes used in this part of the workflow exemplify this concept. They further demonstrate how figures with data dependent customization can be easily realized using basic KNIME nodes. Several simple operations are concatenated in order to enable an interactive volcano plot.
+
+- We first log-transform fold changes and p-values in the **R Snippet** node. We then append columns noting interesting features (concerning fold change and p-value).
+- With this information, we can use various Manager nodes (**Views** > **Property**) to emphasize interesting data points. The configuration dialogs allow us to select columns to change color, shape or size of data points dependent on the column values.
+- The **Scatter Plot** node (from the **Views** repository) enables interactive visualization of the logarithmized values as a volcano plot: the log-transformed values can be chosen in the ‘Column Selection’ tab of the plot view. Data points can be selected in the plot and highlighted via the menu option. The highlighting transfers to all other interactive nodes connected to the same data table. In our case, selection and the highlighting will also occur in the **Interactive Table** node (from the **Views** repository).
+- Output of the interactive table can then be filtered via the ”HiLite” menu tab. For example, we could restrict shown rows to points highlighted in the volcano plot.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Inspect the nodes of this section. Customize your visualization and possibly try to visualize other aspects of your data.
+</div>
+
 #### Advanced visualization
 
+R Dependencies: This section requires that the R packages <code>ggplot2</code> and <code>ggfortify</code> are both installed. <code>ggplot2</code> is part of the KNIME R Statistics Integration (Windows Binaries) which should already be installed via the full KNIME installer, ggfortify however is not. In case that you use an R installation where one or both of them are not yet installed, add an **R Snippet** node and double-click to configure. In the R Script text editor, enter the following code:
+
+```r
+#Include the next line if you also have to install ggplot2:   
+install.packages("ggplot2")
+ 
+#Include the following lines to install ggfortify:  
+install.packages("ggfortify")
+ 
+library(ggplot2) 
+library(ggfortify)
+```
+
+You can remove the:
+
+```r
+install.packages
+```
+
+commands once it was successfully installed.
+
+Even though the basic capabilities for (interactive) plots in KNIME are valuable for initial data exploration, professional looking depiction of analysis results often relies on dedicated plotting libraries. The statistics language R supports the addition of a large variety of packages, including packages providing extensive plotting capabilities. This part of the workflow shows how to use R nodes in KNIME to visualize more advanced figures. Specifically, we make use of different plotting packages to realize heatmaps.
+- The used **RView (Table)** nodes combine the possibility to write R snippet code with visualization capabilities inside KNIME. Resulting images can be looked at in the output RView, or saved via the **Image Writer (Port)** node.
+- The heatmap nodes make use of the `gplots` libary, which is by default part of the R Windows binaries (for full KNIME version 3.1.1 or higher). We again use regular expressions to extract all measured intensity columns for plotting. For clarity, feature names are only shown in the heatmap after filtering by fold changes.
+
 #### Data preparation for reporting
 
+Following the identification, quantification and statistical analysis our data is merged and formatted for reporting. First we want to discard our normalized and logarithmized intensity values in favor of the original ones. To this end we first remove the intensity columns (**Column Filter**) and add the original intensities back (**Joiner**). For that, we use an Inner Join 2 with the **Joiner** node. In the dialog of the node, we add two entries for the Joining Columns and for the first column we pick `retention_time` from the top input (i.e. the **AccurateMassSearch** output) and `rt_cf` (the retention time of the consensus features) for the bottom input (the result from the quantification). For the second column you should choose `exp_mass_to_charge` and `mz_cf` respectively to make the joining unique. Note that the workflow needs to be executed up to the previous nodes for the possible selections of columns to appear.
+
+(Figure_43)=
+|![Data preparation for reporting](../images/openms-user-tutorial/metabo/reporting.png)|
+|:--:|
+|Figure 43:  Data preparation for reporting|
+
+<div class="admonition question" name="html-admonition">
+<p class="admonition-title"><b>Question</b></p>
+What happens if we use a <i>Left Outer Join</i>, <i>Right Outer Join</i> or <i>Full Outer Join</i> instead of the <i>Inner Join</i>?
+</div>
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Inspect the output of the join operation after the Molecule Type Cast and RDKit molecular structure generation.
+</div>
+
+While all relevant information is now contained in our table the presentation could be improved. Currently, we have several rows corresponding to a single consensus feature (=linked feature) but with different, alternative identifications. It would be more convenient to have only one row for each consensus feature with all accurate mass identifications added as additional columns. To this end, we use the **Column to Grid** node that flattens several rows with the same consensus number into a single one. Note that we have to specify the maximum number of columns in the grid so we set this to a large value (e.g. 100). We finally export the data to an Excel file (**XLS Writer**).
+
 ## OpenSWATH
 
 ### Introduction

From 94f71c64cf30db19d66fe8522015f9ac44559159 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 16:23:12 +0930
Subject: [PATCH 095/183] up to OpenSWATH chapter 7

---
 _static/css/custom.css                                 | 10 ++++++++++
 .../openms-user-tutorial.md                            |  2 +-
 2 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index bafbda91..586a5c5c 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -3,3 +3,13 @@
 div.highlight {
   background-color: #f6f8fa;
 }
+
+.question {
+  border-left: .2rem solid #48983f;
+  
+}
+
+.question-title::before {
+  -webkit-mask-image: var(--icon-question);
+  mask-image: var(--icon-question);
+}
\ No newline at end of file
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 5b5dc562..56599ccb 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1905,7 +1905,7 @@ Following the identification, quantification and statistical analysis our data i
 |Figure 43:  Data preparation for reporting|
 
 <div class="admonition question" name="html-admonition">
-<p class="admonition-title"><b>Question</b></p>
+<p class="admonition-title question-title"><b>Question</b></p>
 What happens if we use a <i>Left Outer Join</i>, <i>Right Outer Join</i> or <i>Full Outer Join</i> instead of the <i>Inner Join</i>?
 </div>
 

From 606456d6bd1ba86576b84bb0a4530304d629f4dc Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 16:38:53 +0930
Subject: [PATCH 096/183] changing the custom css of the question admonition

---
 _static/css/custom.css | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 586a5c5c..7853d06d 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -9,7 +9,11 @@ div.highlight {
   
 }
 
+.question-title {
+  background-color: #30362a17 !important;
+}
+
 .question-title::before {
-  -webkit-mask-image: var(--icon-question);
-  mask-image: var(--icon-question);
+  -webkit-mask-image: var(--icon-question) !important;
+  mask-image: var(--icon-question) !important;
 }
\ No newline at end of file

From 0d504579132f32a9761de7306ae795b031e55309 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 16:53:29 +0930
Subject: [PATCH 097/183] fixing color of svg question in question admonition

---
 _static/css/custom.css | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 7853d06d..d292bd61 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -9,11 +9,12 @@ div.highlight {
   
 }
 
-.question-title {
-  background-color: #30362a17 !important;
+p.question-title {
+  background-color: #89bd5669 !important;
 }
 
 .question-title::before {
   -webkit-mask-image: var(--icon-question) !important;
   mask-image: var(--icon-question) !important;
+  background-color:#48983f;
 }
\ No newline at end of file

From d930a27a47b8f2c10aceecb6bfe343a14b62adbd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 17:57:59 +0930
Subject: [PATCH 098/183] edited custom css and up to 8 OpenSWATH for
 Metabolomics

---
 _static/css/custom.css                        |   2 +-
 .../openswath/OpenSWATHWF.png                 | Bin 0 -> 190935 bytes
 .../openms-user-tutorial.md                   | 156 ++++++++++++++++++
 3 files changed, 157 insertions(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/openswath/OpenSWATHWF.png

diff --git a/_static/css/custom.css b/_static/css/custom.css
index d292bd61..7c133d75 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -16,5 +16,5 @@ p.question-title {
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   mask-image: var(--icon-question) !important;
-  background-color:#48983f;
+  background-color:#48983f !important;
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\ No newline at end of file
diff --git a/docs/images/openms-user-tutorial/openswath/OpenSWATHWF.png b/docs/images/openms-user-tutorial/openswath/OpenSWATHWF.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 56599ccb..023bd324 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1920,22 +1920,178 @@ While all relevant information is now contained in our table the presentation co
 
 ### Introduction
 
+OpenSWATH [^21] allows the analysis of LC-MS/MS DIA (data independent acquisition) data using the approach described by Gillet *et al*. [^22]. The DIA approach described there uses 32 cycles to iterate through precursor ion windows from 400-426 Da to 1175-1201 Da and at each step acquires a complete, multiplexed fragment ion spectrum of all precursors present in that window. After 32 fragmentations (or 3.2 seconds), the cycle is restarted and the first window (400-426 Da) is fragmented again, thus delivering complete “snapshots” of all fragments of a specific window every 3.2 seconds.
+The analysis approach described by Gillet et al. extracts ion traces of specific fragment ions from all MS2 spectra that have the same precursor isolation window, thus generating data that is very similar to SRM traces.
+
 ### Installation of OpenSWATH
 
+OpenSWATH has been fully integrated since OpenMS 1.10 [^4]<sup>,</sup> [^2]<sup>,</sup> [^23]<sup>,</sup> [^24]<sup>,</sup> [^25].
+
 ### Installation of mProphet
 
+[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in <code>External _Tools</code> ► <code>mProphet</code>. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
+PyProphet, a much faster reimplementation of the mProphet algorithm is available from [PyPI](https://pypi.python.org/pypi/pyprophet/). The usage of pyprophet instead of mProphet is suggested for large-scale applications.
+
+mProphet will be used in this tutorial.
+
 ### Generating the Assay Library
 
 #### Generating TraML from transition lists
 
+OpenSWATH requires an assay library to be supplied in the TraML format[^27]. To enable manual editing of transition lists, the TOPP tool **TargetedFileConverter** is available, which uses tab separated files as input. Example datasets are provided in `ExamplexData` ► `OpenSWATH` ► `assay`. Please note that the transition lists need to be named `.tsv`.
+
+The header of the transition list contains the following variables (with example values in brackets):
+
+**Required Columns**:
+`PrecursorMz`
+
+  The mass-to-charge (m/z) of the precursor ion. (924.539)
+
+`ProductMz`
+
+  The mass-to-charge (m/z) of the product or fragment ion. (728.99)
+
+`LibraryIntensity`
+
+  The relative intensity of the transition. (0.74)
+
+`NormalizedRetentionTime`
+
+  The normalized retention time (or iRT)[^28] of the peptide. (26.5)
+
+**Targeted Proteomics Columns**
+`ProteinId`
+
+  A unique identifier for the protein. (AQUA4SWATH_HMLangeA)
+
+`PeptideSequence`
+
+  The unmodified peptide sequence. (ADSTGTLVITDPTR)
+
+`ModifiedPeptideSequence`
+
+  The peptide sequence with UniMod modifications. (ADSTGTLVITDPTR(UniMod:267))
+
+`PrecursorCharge`
+
+  The precursor ion charge. (2)
+
+`ProductCharge`
+
+  The product ion charge. (2)
+
+**Grouping Columns**:
+`TransitionGroupId`
+
+  A unique identifier for the transition group.
+(AQUA4SWATH_HMLangeA_ADSTGTLVITDPTR(UniMod:267)/2)
+
+`TransitionId`
+
+  A unique identifier for the transition.
+(AQUA4SWATH_HMLangeA_ADSTGTLVITDPTR(UniMod:267)/2_y8)
+
+`Decoy`
+
+  A binary value whether the transition is target or decoy. (target: 0, decoy: 1)
+
+`PeptideGroupLabel`
+
+  Which label group the peptide belongs to.
+
+`DetectingTransition`
+
+  Use transition for peak group detection. (1)
+
+`IdentifyingTransition`
+
+  Use transition for peptidoform inference using IPF. (0)
+
+`QuantifyingTransition`
+
+  Use transition to quantify peak group. (1)
+
+For further instructions about generic transition list and assay library generation please see the following [link](http://openswath.org/en/latest/docs/generic.html).
+To convert transitions lists to TraML, use the TargetedFileConverter: Please use the absolute path to your OpenMS installation.
+
+**Linux or Mac**
+
+On the Terminal:
+
+```bash
+ TargetedFileConverter -in OpenSWATH_SGS_AssayLibrary_woDecoy.tsv -out OpenSWATH_SGS_AssayLibrary_woDecoy.TraML
+```
+
+**Windows**
+
+On the TOPP command:
+
+```bash
+ TargetedFileConverter.exe -in OpenSWATH_SGS_AssayLibrary_woDecoy.tsv -out OpenSWATH_SGS_AssayLibrary_woDecoy.TraML
+```
+
 #### Appending decoys to a TraML file
 
+In addition to the target assays, OpenSWATH requires decoy assays in the library which are later used for classification and error rate estimation. For the decoy generation it is crucial that the decoys represent the targets in a realistic but unnatural manner without interfering with the targets. The methods for decoy generation implemented in OpenSWATH include ’shuffle’, ’pseudo-reverse’, ’reverse’ and ’shift’. To append decoys to a TraML, the TOPP tool **OpenSwathDecoyGenerator** can be used: Please use the absolute path to your OpenMS installation.
+
+**Linux or Mac**
+
+On the Terminal:
+
+```bash
+OpenSwathDecoyGenerator -in OpenSWATH_SGS_AssayLibrary_woDecoy.TraML -out OpenSWATH_SGS_AssayLibrary.TraML -method shuffle -switchKR false
+```
+
+**Windows**
+
+On the TOPP command:
+
+```bash
+OpenSwathDecoyGenerator.exe -in OpenSWATH_SGS_AssayLibrary_woDecoy.TraML -out OpenSWATH_SGS_AssayLibrary.TraML -method shuffle -switchKR false
+```
+
 ### OpenSWATH KNIME
 
+An example KNIME workflow for OpenSWATH is supplied in `Workflows` (<a href="#figure-44">Fig. 44</a>). The example dataset can be used for this workflow (filenames in brackets):
+
+1. Open `Workflows` ► `OpenSWATH.knwf` in KNIME: **File** > **Import KNIME Workflow...**
+2. Select the normalized retention time (iRT) assay library in TraML format by double-clicking on node **Input File** > **iRT Assay Library**. (`ExamplexData` ► `OpenSWATH` ► `assay` ► `OpenSWATHxiRTxAssayLibrary.TraML`).
+3. Select the SWATH MS data in mzML format as input by double-clicking on node **Input File** > **SWATH-MS files**. (`ExamplexData` ► `OpenSWATH` ► `data` ► `splitxnapedroxL120420x010xSW-*.nf.pp.mzML`).
+4. Select the target peptide assay library in TraML format as input by double-clicking on node **Input Files** > **Assay Library**. (`ExamplexData` ► `OpenSWATH` ► `assay` ► `OpenSWATHxSGSxAssayLibrary.TraML`).
+5. Set the output destination by double-clicking on node **Output File**.
+6. Run the workflow.
+
+The resulting output can be found at your selected path, which will be used as input for mProphet. Execute the script on the Terminal (Linux or Mac) or cmd.exe (Windows) in `ExamplexData` ► `OpenSWATH` ► `result`. Please use the absolute path to your R installation and the result file:
+
+```r
+R --slave --args bin_dir=../../../External_Tools/mProphet/ mquest=OpenSWATH_quant.tsv workflow=LABEL_FREE num_xval=5 run_log=FALSE write_classifier=1 write_all_pg=1 < ../../../External_Tools/mProphet/mProphet.R
+```
+
+or for Windows:
+
+```r
+"C:\Program Files\R\R-3.5.1\bin\x86\R.exe" --slave --args bin_dir=../../../External_Tools/mProphet/ mquest=OpenSWATH_quant.tsv workflow=LABEL_FREE num_xval=5 run_log=FALSE write_classifier=1 write_all_pg=1 < ../../../External_Tools/mProphet/mProphet.R
+```
+
+The main output will be called: `OpenSWATH` ► `result` ► `mProphetxallxpeakgroups.xls` with statistical information available in `OpenSWATH` ► `result` ► `mProphet.pdf`. 
+
+Please note that due to the semi-supervised machine learning approach of mProphet the results differ slightly when mProphet is executed several times.
+
+(Figure_44)=
+|![OpenSWATH KNIME Workflow.](../images/openms-user-tutorial/openswath/OpenSWATHWF.png)|
+|:--:|
+|Figure 44: OpenSWATH KNIME Workflow.|
+
+Additionally, the chromatogram output (.mzML) can be visualized for inspection with TOPPView.
+For additional instructions on how to use pyProphet instead of mProphet please have a look at the [PyProphet Legacy Workflow](http://openswath.org/en/latest/docs/pyprophet_legacy.html). If you want to use the SQLite-based workflow in your lab in the future, please have a look [here](http://openswath.org/en/latest/docs/pyprophet.html). The SQLite-based workflow will not be part of the tutorial.
+
 ### From the example dataset to real-life applications
 
+The sample dataset used in this tutorial is part of the larger SWATH MS Gold Standard (SGS) dataset which is described in the publication of Roest *et al.*[^21]. It contains one of 90 SWATH-MS runs with significant data reduction (peak picking of the raw, profile data) to make file transfer and working with it easier. Usually SWATH-MS datasets are huge with several gigabyte per run. Especially when complex samples in combination with large assay libraries are analyzed, the TOPP tool based workflow requires a lot of computational resources. Additional information and instruction can be found at the following [link](http://openswath.org/en/latest/).
+
 ## OpenSWATH for Metabolomics
 
+
 ### Introduction
 
 ### Workflow

From a5e4dc0fe275c276b9c280fd417e0810ebc35677 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 24 Jul 2022 20:13:58 +0930
Subject: [PATCH 099/183] up to quality control

---
 .../openswath/assay_library_generation.png    | Bin 0 -> 479729 bytes
 .../openswath/decoy_generation.png            | Bin 0 -> 260685 bytes
 .../openswath/oswm_example_wf.png             | Bin 0 -> 508907 bytes
 .../openswath/pipeline_overview.png           | Bin 0 -> 342062 bytes
 .../openms-user-tutorial.md                   | 566 +++++++++++++++++-
 5 files changed, 565 insertions(+), 1 deletion(-)
 create mode 100644 docs/images/openms-user-tutorial/openswath/assay_library_generation.png
 create mode 100644 docs/images/openms-user-tutorial/openswath/decoy_generation.png
 create mode 100644 docs/images/openms-user-tutorial/openswath/oswm_example_wf.png
 create mode 100644 docs/images/openms-user-tutorial/openswath/pipeline_overview.png

diff --git a/docs/images/openms-user-tutorial/openswath/assay_library_generation.png b/docs/images/openms-user-tutorial/openswath/assay_library_generation.png
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diff --git a/docs/images/openms-user-tutorial/openswath/oswm_example_wf.png b/docs/images/openms-user-tutorial/openswath/oswm_example_wf.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 023bd324..93760864 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2091,59 +2091,623 @@ The sample dataset used in this tutorial is part of the larger SWATH MS Gold Sta
 
 ## OpenSWATH for Metabolomics
 
-
 ### Introduction
 
+We would like to present an automated DIA/SWATH analysis workflow for metabolomics, which takes advantage of experiment specific target-decoy assay library generation. This allows for targeted extraction, scoring and statistical validation of metabolomics DIA data[^29]<sup>,</sup> [^30].
+
 ### Workflow
 
+The workflow follows multiple steps (see <a href="#figure-45">Fig. 45</a>).
+
+(Figure_45)=
+|![DIAMetAlyzer - pipeline for assay library generation and targeted analysis with statistical validation](../images/openms-user-tutorial/openswath/pipeline_overview.png)|
+|:--:|
+|Figure 45: DIAMetAlyzer - pipeline for assay library generation and targeted analysis with statistical validation. DDA data is used for candidate identification containing feature detection, adduct grouping and accurate mass search. Library construction uses fragment annotation via compositional fragmentation trees and decoy generation using a fragmentation tree re-rooting method to create a target-decoy assay library. This library is used in a second step to analyse metabolomics DIA data performing targeted extraction, scoring and statistical validation (FDR estimation).|
+
+(Figure_46)=
+|![Assay library generation](../images/openms-user-tutorial/openswath/assay_library_generation.png)|
+|:--:|
+|Figure 46: Assay library generation. The results of the compound identification (feature, molecular formula, adduct), with the corresponding fragment spectra for the feature, are used to perform fragment annotation via SIRIUS, using the compositional fragmentation trees. Then, the n highest intensity transitions are extracted and stored in the assay library.|
+
+(Figure_47)=
+|![Decoy generation](../images/openms-user-tutorial/openswath/decoy_generation.png)|
+|:--:|
+|Figure 47: Decoy generation. The compositional fragmentations trees from the step above are used to run the fragmentation tree re-rooting method from Passatutto, generating a compound specific decoy MS2 spectrum. Here, the n highest intensity decoy transitions are extracted and stored in the target-decoy assay library.|
+
+- **Candidate identification**
+   Feature detection, adduct grouping and accurate mass search are applied on DDA data.
+- **Library construction**
+  The knowledge determined from the DDA data, about compound identification, its potential adduct and the corresponding fragment spectra are used to perform fragment annotation via compositional fragmentation trees sugin SIRIUS 4[^31]. Afterwards transitions, which are the reference of a precursor to its fragment ions are stored in a so-called assay library (<a href="#figure-46">Fig. 46</a>). Assay libraries usually contain additional metadata (i.e. retention time, peak intensities). FDR estimation is based on the target-decoy approach[^32]. For the generation of the MS2 decoys, the fragmentation tree-based rerooting method by Passatutto ensure the consistency of decoy spectra (<a href="#figure-47">Fig.47</a>)[^33]. The target-decoy assay library is then used to analyse the SWATH data.
+- **Targeted extraction**
+  Chromatogram extraction and peak-group scoring. This step is performed using an algorithm based on OpenSWATH[^29] for metabolomics data.
+- **Statistical validation**
+  FDR estimation uses the PyProphet algorithm[^30]. To prevent overfitting we chose the simpler linear model (LDA) for target-decoy discrimination in PyProphet, using MS1 and MS2 scoring with low correlated scores.
+
 ### Prerequisites
+Apart from the usual KNIME nodes, the workflow uses python scripting nodes. One basic requirement for the installation of python packages, in particular pyOpenMS, is a package manager for python. Using conda as an environment manger allows to specify a specific environment in the KNIME settings (**File**>**Preferences**>**KNIME**>**Python**).
 
 #### Windows
 
+We suggest do use a virtual environment for the Python 3 installation on windows. Here you can install miniconda and follow the further instructions.
+
+1. Create new `conda` python environment.
+    ```bash
+    conda create -n py39 python=3.9
+    ```
+2. Activate `py39` environment.
+    ```bash
+    conda activate py39
+    ```    
+3. Install pip (see above).
+4. On the command line:
+    ```bash
+    python -m pip install -U pip   
+    python -m pip install -U numpy  
+    python -m pip install -U pandas
+ 
+    python -m pip install -U pyprophet 
+    python -m pip install -U pyopenms
+    ```
+
 #### macOS
 
+We suggest do use a virtual environment for the Python 3 installation on Mac. Here you can install miniconda and follow the further instructions.
+
+1. Create new `conda` python environment.
+    ```bash
+    conda create -n py39 python=3.9
+    ```
+2. Activate py39 environment.
+    ```bash
+    conda activate py39
+    ```
+3. On the Terminal:
+    ```bash
+    python -m pip install -U pip   
+    python -m pip install -U numpy  
+    python -m pip install -U pandas
+ 
+    python -m pip install -U pyprophet 
+    python -m pip install -U pyopenms
+    ```
+
 #### Linux
 
+Use your package manager apt-get or yum, where possible.
+
+1. Install Pytohn 3.9 (Debian: python-dev, RedHat: python-devel)
+2. Install NumPy (Debian/RedHat: python-numpy).
+3. Install setuptools (Debian/RedHat: python-setuptools).
+4. On the Terminal:
+    ```bash
+    python -m pip install -U pip   
+    python -m pip install -U numpy  
+    python -m pip install -U pandas
+ 
+    python -m pip install -U pyprophet 
+    python -m pip install -U pyopenms 
+    ```
+
 ### Benchmark data
 
+For the assay library construction pesticide mixes (Agilent Technologies, Waldbronn, Germany) were measured individually in solvent (DDA). Benchmark DIA samples were prepared by spiking different commercially available pesticide mixes into human plasma metabolite extracts in a 1:4 dilution series, which covers 5 orders of magnitude.
+
+The example data can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/DIAMetAlyzer/).
+
 ### Example workflow
 
+Example workflow for the usage of the DIAMetAlyzer Pipeline in KNIME (see <a href="#figure-48">Fig. 48</a>). Inputs are the SWATH-MS data in profile mode (.mzML), a path for saving the new target-decoy assay library, the SIRIUS 4.9.0 executable, the DDA data (.mzML), custom libraries and adducts for **AccurateMassSearch**, the min/max fragment mass-to-charge to be able to restrict the mass of the transitions and the path to the PyProphet executable. The DDA is used for feature detection, adduct grouping, accurate mass search and forwarded to the **AssayGeneratorMetabo**. Here, feature mapping is performed to collect MS2 spectra that belong to a feature. All information collected before (feautre, adduct, putative identification, MS2 spectra) are then internally forwarded to SIRIUS. SIRIUS is used for fragment annotation and decoy generation based on the fragmentation tree re-rooting approach. This information is then used to filter spectra/decoys based on their explained intensity (min. 85%). Afterwards internal feature linking is performed which is most important for untargeted experiments using a lot of DDA data to construct the library. The constructed target-decoy assay library is processed with the SWATH-MS data in OpenSWATH. The results are used by PyProphet for scoring and output a list of metabolites with their respective q-value and quantitative information.
+
+(Figure_48)=
+|![Example workflow for the usage of the DIAMetAlyzer Pipeline in KNIME](../images/openms-user-tutorial/openswath/oswm_example_wf.png)|
+|:--:|
+|Figure 48: Example workflow for the usage of the DIAMetAlyzer Pipeline in KNIME.|
+
 ### Run the workflow
 
+These steps need to be followed to run the workflow successfully:
+- Add DDA Input Files (.mzML).
+- Specify SIRIUS 4.9.0 executable.
+- Specify library files (mapping, struct) for **AccurateMassSearch**.
+- Add positive/negative adducts lists for **AccurateMassSearch**. 
+- Supply an output path for the SIRIUS workspace in the **AssayGeneratorMetabo**.
+- Specify additional paths and variables, such as an output path for the target-decoy assay library and a path to the pyprophet installation as well as decoy fragment mz filter (min/max).
+- Input DIA/SWATH files (.mzML).
+- Specify output path in the output folders.
+
+You can now run the workflow.
+
 ### Important parameters
 
+Please have a look at the most important parameters, which should be tweaked to fit your data. In general, OpenMS has a lot of room for parameter optimization to best fit your chromatography and instrumental settings.
+
+#### FeatureFinderMetabo
+
+|**parameter**|**explanation**|
+|:------------|:--------------|
+|*noise_threshold_int*|Intensity threshold below which peaks are regarded as noise.|
+|*chrom_fwhm*|Expected chromatographic peak width (in seconds).|
+|*mass_error_ppm*|Allowed mass deviation (in ppm).|
+
+#### MetaboliteAdductDecharger
+
+|**parameter**|**explanation**|
+|:------------|:--------------|
+|*mass_max_diff*|Maximum allowed mass tolerance per feature..|
+|*potential_adducts*|Adducts used to explain mass differences - These should fit to the adduct list specified for AccurateMassSearch.|
+
+#### AccurateMassSearch
+
+|**parameter**|**explanation**|
+|:------------|:--------------|
+|*mass_error_value*|Tolerance allowed for accurate mass search.|
+|*ionization_mode*|Positive or negative ionization mode.|
+
+#### AssayGeneratorMetabo
+
+|**parameter**|**explanation**|
+|:------------|:--------------|
+|*min_transitions*|Minimal number of transitions (3).|
+|*max_transitions*|Maximal number of transitions (3).|
+|**min_fragment_mz**|Minimal m/z of a fragment ion choosen as a transition|
+|**max_fragment_mz**|Maximal m/z of a fragment ion choosen as a transition|
+|*transitions_threshold*|Further transitions need at least x% of the maximum intensity.|
+|**fragment_annotation_score_threshold**|Filters annotations based on the explained intensity of the peaks in a spectrum (0.8).|
+|SIRIUS (internal):|
+|*out_workspace_directory*|Output directory for SIRIUS workspace (Fragmentation Trees).|
+|*filter_by_num_masstraces*|Features have to have at least x MassTraces. To use this parameter feature_only is neccessary.|
+|*precursor_mass_tolerance*|Tolerance window for precursor selection (Feature selection in regard to the precursor).|
+|*precursor_rt_tolerance*|Tolerance allowed for matching MS2 spectra depending on the feature size (should be around the FWHM of the chromatograms).|
+|*profile*|Specify the used analysis profile (e.g. qtof).|
+|*elements*|Allowed elements for assessing the putative sumformula (e.g. CHNOP[5]S[8]Cl[1]). Elements found in the isotopic pattern are added automatically, but can be specified nonetheless.|
+|Feature linking (internal):|
+|**ambiguity_resolution mz_tolerance**|M/z tolerance for the resolution of identification ambiguity over multiple files - Feature linking m/z tolerance.|
+|**ambiguity_resolution rt_tolerance**|RT tolerance in seconds for the resolution of identification ambiguity over multiple files - Feature linking m/z tolerance.|
+|**total_occurrence_filter**|Filter compound based on total occurrence in analysed samples.|
+
+In case of the **total_occurrence_filter** the value to chose depends on the analysis strategy used. In the instance you are using only identified compounds (**use_known_unknowns**= false) - it will filter based on identified features. This means that even if the feature
+was detected in e.g. 50% of all samples it might be only identified correctly by accurate mass search in 20% of all samples. Using a **total_occurrence_filter** this specific feature would still be filtered out due to less identifications.
+
+#### OpenSWATH
+
+|**parameter**|**explanation**|
+|*rt_extraction_window*|Extract x seconds around this value.|
+|*rt_normalization_factor*|Please use the range of your gradient e.g. 950 seconds.|
+
+If you are analysing a lot of big DIA mzML files ≈ 3-20GB per File, it makes sense to change how OpenSWATH processes the spectra.
+
+|**parameter**|**explanation**|
+|*readOptions*|Set cacheWorkingInMemory - will cache the files to disk
+and read SWATH-by-SWATH into memory|
+|*tempDirectory*|Set a directory, where cached mzMLs are stored (be
+aware that his directory can be quite huge depending on the data).|
+
+In the workflow pyprophet is called after OpenSWATH, it merges the result files, which allows to get enough data for the model training.
+
+```bash
+pyprophet merge --template path_to_target-decoy_assay_library.pqp --out merged.osw,→ ./*.osw
+```
+Afterwards, the results are scored using the MS1 and MS2 levels and filter for metabolomics scores, which have a low correlation.
+
+```bash
+pyprophet score --in merged.osw --out scored.osw --level ms1ms2 --ss_main_score,→ ”var_isotope_correlation_score” --ss_score_filter metabolomics
+```
+Export the non filtered results:
+
+```bash
+pyprophet export-compound --in scored.osw --out scored + ”_pyprophet_nofilter_ms1ms2.tsv” --max_rs_peakgroup_qvalue 1000.0
+```
+
+Please see the workflow for actual parameter values used for the benchmarking dataset.
+
+The workflow can be used without any identification (remove AccurateMassSearch).
+Here, all features (**known_unknowns**) are processed. The assay library is constructed based on the chemical composition elucidated via the fragment annotation (SIRIUS 4).
+It is also possible to use identified and in addition unknown (non-identified) features, by using **AccurateMassSearch** in combination with the use_known_unknowns in the **AssayGeneratorMetabo**.
+
 ## An introduction to pyOpenMS
 
 ### Introduction
 
+pyOpenMS provides Python bindings for a large part of the OpenMS library for mass spectrometry based proteomics and metabolomics. It thus provides access to a featurerich, open-source algorithm library for mass-spectrometry based LC-MS analysis. These Python bindings allow raw access to the data-structures and algorithms implemented
+in OpenMS, specifically those for file access (mzXML, mzML, TraML, mzIdentML among others), basic signal processing (smoothing, filtering, de-isotoping and peak-picking) and complex data analysis (including label-free, SILAC, iTRAQ and SWATH analysis tools). pyOpenMS is integrated into OpenMS starting from version 1.11. This tutorial is addressed to people already familiar with Python. If you are new to Python, we suggest
+to start with a [Python tutorial](https://en.wikibooks.org/wiki/Non-Programmer%27s_Tutorial_for_Python_3).
+
 ### Installation
 
+One basic requirement for the installation of python packages, in particular pyOpenMS, is a package manager for python. We provide a package for [pip](https://pypi.python.org/pypi/pip).
+
 #### Windows
 
+1. Install [Python 3.9](http://www.python.org/download/).
+2. Install [NumPy](http:///www.lfd.uci.edu/~gohlke/pythonlibs/#numpy).
+3. Install pip (see above). 
+4. On the command line:
+    ```bash
+    python -m pip install -U pip   
+    python -m pip install -U numpy 
+    python -m pip install pyopenms
+    ```
+
 #### macOS
 
+We suggest do use a virtual environment for the Python 3 installation on Mac. Here you can install miniconda and follow the further instructions.
+
+1. Create new `conda` python environment.
+    ```bash
+    conda create -n py37 python=3.9 anaconda
+    ```
+2. Activate `py37` environment.
+    ```bash
+    source activate py37
+    ```
+3. On the Terminal:
+    ```bash
+    pip install -U pip   
+    pip install -U numpy 
+    pip install pyopenms
+    ```
+
 #### Linux
 
+Use your package manager apt-get or yum, where possible.
+
+1. Install Python 3.9 (Debian: python-dev, RedHat: python-devel). 
+2. Install NumPy (Debian / RedHat: python-numpy).
+3. Install setuptools (Debian / RedHat: python-setuptools). 
+4. On the Terminal:
+    ```bash
+     pip install pyopenms
+    ```
+
 #### IDE with Anaconda integration
 
+If you do not have python installed or do not want to modify your native installation, another possibility is to use an IDE (integrated development environment) with Anaconda integration. Here, we recommend [`spyder`](https://www.spyder-ide.org/). It comes with Anaconda, which is a package and environment manager. Thus the IDE should be able to run a specific environment independent of your systems python installation.
+Please execute the installer for your respective platform located in the respective directory for your platform and follow the installation instructions.
+After installation, the ANACONDA Navigator (Anaconda 3) should be available. Please start the application. To install pyopenms please choose the button ”Environments” and click the play symbol of the base environment and ”Open Terminal”.
+Update `pip` and install `pyopenms` (MacOS, Linux):
+
+```bash
+pip install -U pip   
+pip install -U numpy 
+pip install -U pyopenms
+```
+
+Update `pip` and install `pyopenms`:
+
+```bash
+python -m pip install -U pip   
+python -m pip install -U numpy 
+python -m pip install -U pyopenms
+```
+
+Install a local available package:
+
+```bash
+pip install numpy-1.20.0-cp37*.whl   
+pip install pyopenms-2.7.0-cp37*.whl  
+or (in case of windows)
+ 
+python -m pip install -U numpy-1.20.0-cp37*.whl 
+python -m pip install -U pyopenms-2.7.0-cp37*.whl
+```
+The local available packages can be found in the directory corresponding to your operating system. Please use the absolute path to the packages for the installation.
+
+Now launch ”Spyder” (python IDE) in the home menu.
+
 ### Build instructions
 
+Instructions on how to build pyOpenMS can be found [online](https://pyopenms.readthedocs.io/en/release_2.7.0/build_from_source.html).
+
 ### Scripting with pyOpenMS
 
+A big advantage of pyOpenMS are its scripting capabilities (beyond its application in tool development). Most of the OpenMS datastructure can be accessed using [python](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html). Here we would like to give some examples on how pyOpenMS can be used for simple scripting task, such as peptide mass calculation and peptide/protein digestion as well as isotope distribution calculation.
+
+Calculation of teh monisotopic and average mass of a peptide sequence:
+
+```python
+from pyopenms import *   
+  
+seq = AASequence.fromString("DFPIANGER")
+ 
+  
+mono_mass = seq.getMonoWeight(Residue.ResidueType.Full, 0)
+ 
+average_mass = seq.getAverageWeight(Residue.ResidueType.Full, 0)  
+
+ 
+print("The masses of the peptide sequence " + seq.toString().decode('utf-8') + " are:")
+ 
+print("mono: " + str(mono_mass)) 
+print("average: "+ str(average_mass))
+```
+
+Enzymatic digest of a peptide/protein sequence:
+
+```python
+enzyme = "Trypsin"   
+to_digest = AASequence.fromString("MKWVTFISLLLLFSSAYSRGVFRRDTHKSEIAHRFKDLGE")
+ 
+after_digest = []  
+  
+EnzymaticDigest = EnzymaticDigestionLogModel()
+ 
+EnzymaticDigest.setEnzyme(enzyme)  
+EnzymaticDigest.digest(to_digest, after_digest)  
+
+ 
+print("The peptide " + to_digest.toString().decode('utf-8') + " was digested using " + str(EnzymaticDigest.getEnzymeName().decode('utf-8')) + " to:")
+ 
+  
+for element in after_digest: 
+    print(element.toString().decode('utf-8'))
+```
+
+Use empirical formula to calculate the isotope distribution:
+
+```python
+from pyopenms import *   
+  
+methanol = EmpiricalFormula("CH3OH")  
+water = EmpiricalFormula("H2O")
+ 
+wm = EmpiricalFormula(water.toString().decode('utf-8') + methanol.toString().decode('utf-8'))
+ 
+print(wm.toString().decode('utf-8'))  
+print(wm.getElementalComposition())  
+
+ 
+isotopes = wm.getIsotopeDistribution( CoarseIsotopePatternGenerator(3) )
+ 
+for iso in isotopes.getContainer(): 
+    print (iso.getMZ(), ":", iso.getIntensity())
+```
+
+For further examples and the pyOpenMS datastructure please see the following [link](https://pyopenms.readthedocs.io/en/release_2.7.0/datastructures.html).
+
 ### Tool development with pyOpenMS
 
+Scripting is one side of pyOpenMS, the other is the ability to create Tools using the C++ OpenMS library in the background. In the following section we will create a ”ProteinDigestor” pyOpenMS Tool. It should be able to read in a fasta file. Digest the proteins with a specific enzyme (e.g. Trypsin) and export an idXML output file. Please see `ExamplexData` ► `pyopenms` for code snippets.
+
+```bash
+usage: ProteinDigestor.py [-h] [-in INFILE] [-out OUTFILE] [-enzyme ENZYME]
+ 
+                          [-min_length MIN_LENGTH] [-max_length MAX_LENGTH]
+ 
+                          [-missed_cleavages MISSED_CLEAVAGES]  
+  
+ProteinDigestor −− In silico digestion of proteins.
+ 
+  
+optional arguments:  
+  -h, --help            show this help message and exit
+ 
+  -in INFILE            An input file containing amino acid sequences [fasta]
+ 
+  -out OUTFILE          Output digested sequences in idXML format [idXML]
+ 
+  -enzyme ENZYME        Enzyme used for digestion  
+  -min_length MIN_LENGTH                Minimum length of peptide
+ 
+  -max_length MAX_LENGTH                Maximum length of peptide 
+  -missed_cleavages MISSED_CLEAVAGES                        The number of allowed missed cleavages
+```
+
 #### Basics
+First, your tool needs to be able to read parameters from the command line and provide a main routine. Here standard Python can be used (no pyOpenMS is required so far).
+
+```python
+#!/usr/bin/env python   
+import sys  
+  
+def main(options):  
+  
+    # test parameter handling
+ 
+    print(options.infile, options.outfile, options.enzyme, options.min_length, options.max_length, options.missed_cleavages)
+ 
+  
+def handle_args():  
+    import argparse  
+  
+    usage = ""
+ 
+    usage += "\nProteinDigestor −− In silico digestion of proteins."
+ 
+  
+    parser = argparse.ArgumentParser(description = usage)
+ 
+    parser.add_argument('-in', dest='infile', help='An input file containing amino acid sequences [fasta]')
+ 
+    parser.add_argument('-out', dest='outfile', help='Output digested sequences in idXML format [idXML]')
+ 
+    parser.add_argument('-enzyme', dest='enzyme', help='Enzyme used for digestion')
+ 
+    parser.add_argument('-min_length', type=int, dest='min_length', help ='Minimum length of peptide')
+ 
+    parser.add_argument('-max_length', type=int, dest='max_length', help='Maximum length of peptide')
+ 
+    parser.add_argument('-missed_cleavages', type=int, dest='missed_cleavages', help='The number of allowed missed cleavages')
+ 
+  
+    args = parser.parse_args(sys.argv[1:])  
+    return args  
+  
+if __name__ == '__main__':
+ 
+    options = handle_args() 
+    main(options)
+```
+Open the Anaconda Terminal and change into the `ExamplexData` ► `pyopenmss` directory. Execute the example script.
+
+```bash
+python ProteinDigestor_argparse.py -h
+python ProteinDigestor_argparse.py -in mini_example.fasta -out mini_example_out.idXML -enzyme Trypsin -min_length 6 -max_length 40 -missed_cleavages 1
+```
 
+The parameters are being read from the command line by the function `handle_args()` and given to the `main(`) function of the script, which prints the different variables.
+
+OpenMS has a `ProteaseDB` class containing a list of enzymes which can be used for digestion of proteins. You can add this to the `argparse` code to be able to see the usable enzymes. From this point onward, pyOpenMS is required.
+
+```python
+# from here pyopenms is needed   
+    # get available enzymes from ProteaseDB
+ 
+    all_enzymes = []  
+    p_db=ProteaseDB().getAllNames(all_enzymes)  
+
+ 
+    # concatenate them to the enzyme argument. 
+    parser.add_argument('-enzyme', dest='enzyme', help='Enzymes which can be used for digestion: '+ ', '.join(map(bytes.decode, all_enzymes)))
+```
 #### Loading data structures with pyOpenMS
 
+We already scripted enzymatic digestion with the `AASequence` and `EnzymaticDigest` (see above). To make this even easier, we can use an existing class in OpenMS, called `ProteaseDigestion`.
+
+```python
+# Use the ProteaseDigestion class
+# set the enzyme used for digestion and the number of missed cleavages
+digestor = ProteaseDigestion()
+digestor.setEnzyme(options.enzyme)
+digestor.setMissedCleavages(options.missed_cleavages)
+# call the ProteaseDigestion::digest function
+# which will return the number of discarded digestions products
+# and fill the current_digest list with digestes peptide sequences
+digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, → options.max_length)
+```
+
+The next step is to use FASTAFile class to read the fasta input:
+
+```python
+     # construct a FASTAFile Object and read the input file   
+    ff = FASTAFile()
+ 
+    ff.readStart(options.infile)  
+  
+    # construct and FASTAEntry Object  
+    fe = FASTAEntry()
+ 
+  
+    # loop over the entry in the fasta while using while 
+    while(ff.readNext(fe)):
+```
+
+The output idXML needs the information about protein and peptide level, which can be saved in the `ProteinIdentification` and `PeptideIdentification` classes.
+
+```python
+idxml = IdXMLFile()  
+idxml.store(options.outfile, protein_identifications, peptide_identifications)
+```
+
+This is the part of the program which unifies the snippets provided above. Please have a closer look how the protein and peptide datastructure is incorporated in the program.
+
+```python
+def main(options):   
+    # read fasta file  
+    ff = FASTAFile()  
+    ff.readStart(options.infile)
+ 
+    fe = FASTAEntry()  
+  
+    # use ProteaseDigestion class  
+    digestor = ProteaseDigestion()
+ 
+    digestor.setEnzyme(options.enzyme)  
+    digestor.setMissedCleavages(options.missed_cleavages)  
+
+ 
+    # protein and peptide datastructure  
+    protein_identifications = []
+ 
+    peptide_identifications = []  
+    protein_identification = ProteinIdentification()
+ 
+    protein_identifications.append(protein_identification)  
+    temp_pe = PeptideEvidence()  
+
+ 
+    # number of dropped peptides due to length restriction  
+    dropped_by_length = 0  
+  
+    while(ff.readNext(fe)):
+ 
+        # construct ProteinHit and fill it with sequence information  
+        temp_protein_hit = ProteinHit()
+ 
+        temp_protein_hit.setSequence(fe.sequence)  
+        temp_protein_hit.setAccession(fe.identifier)
+ 
+  
+        # save the ProteinHit in a ProteinIdentification Object
+ 
+        protein_identification.insertHit(temp_protein_hit)  
+
+ 
+        # construct a PeptideHit and save the ProteinEvidence (Mapping) for the specific  
+        # current protein
+ 
+        temp_peptide_hit = PeptideHit()  
+        temp_pe.setProteinAccession(fe.identifier);
+ 
+        temp_peptide_hit.setPeptideEvidences([temp_pe])  
+  
+        # digestion
+ 
+        current_digest = []  
+        aaseq = AASequence()  
+        if (options.enzyme == "none"):
+ 
+            current_digest.append(aaseq.fromString(fe.sequence))  
+        else:
+ 
+            dropped_by_length += digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, options.max_length)
+ 
+  
+        for seq in current_digest:  
+            # fill the PeptideHit and PeptideIdentification datastructure
+ 
+            peptide_identification = PeptideIdentification()  
+            temp_peptide_hit.setSequence(seq)
+ 
+            peptide_identification.insertHit(temp_peptide_hit)
+ 
+            peptide_identifications.append(peptide_identification)  
+
+ 
+    print(str(dropped_by_length) + " peptides have been dropped due to the length restriction.")
+ 
+    idxml = IdXMLFile() 
+    idxml.store(options.outfile, protein_identifications, peptide_identifications)
+```
 #### Putting things together
 
+The paramter input and the functions can be used to construct the program we are looking for. If you are struggling please have a look in the example data section `ProteinDigestor.py`.
+
+Now you can run your tool in the Anaconda Terminal `ExamplexData` ► `pyopenms`.
+
+```bash
+python ProteinDigestor.py -in mini_example.fasta -out mini_example_out.idXML -enzyme Trypsin -min_length 6 -max_length 40 -missed_cleavages 1
+```
+
 #### Bonus task
 
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Implement all other 184 TOPP tools using pyOpenMS.
+</div>
+
 ## Quality control
 
 ### Introduction
 
+In this chapter, we will build on an existing workflow with OpenMS / KNIME to add some quality control (QC). We will utilize the qcML tools in OpenMS to create a file with which we can collect different measures of quality to the mass spectrometry runs themselves and the applied analysis. The file also serves the means of visually reporting on the collected quality measures and later storage along the other analysis result files. We will, step-by-step, extend the label-free quantitation workflow from <a href="#label-free-quantification-of-peptides">section 3</a> with QC functions and thereby enrich each time the report given by the qcML file. But first, to make sure you get the most of this tutorial section, a little primer on how we handle QC on the technical level.
+
+#### QC metrics and qcML
+
+To assert the quality of a measurement or analysis we use quality metrics. Metrics are describing a certain aspect of the measurement or analysis and can be anything from a single value, over a range of values to an image plot or other summary. Thus, qcML metric representation is divided into QC parameters (QP) and QC attachments (QA) to be able to represent all sorts of metrics on a technical level.
+A QP may (or may not) have a value which would equal a metric describable with a single value. If the metric is more complex and needs more than just a single value, the QP does not require the single value but rather depends on an attachment of values (QA) for full meaning. Such a QA holds the plot or the range of values in a table-like form. Like this, we can describe any metric by a QP and an optional QA.
+To assure a consensual meaning of the quality parameters and attachments, we created a controlled vocabulary (CV). Each entry in the CV describes a metric or part/extension thereof. We embed each parameter or attachment with one of these and by doing so, connect a meaning to the QP/QA. Like this, we later know exactly what we collected and the programs can find and connect the right dots for rendering the report or calculating new metrics automatically. You can find the constantly growing controlled vocabulary [here](https://github.com/qcML/qcML-development/blob/master/cv/qc-cv.obo).
+Finally, in a qcml file, we split the metrics on a per mass-spectrometry-run base or a set of mass-spectrometry-runs respectively. Each run or set will contain its QP/QA we calculate for it, describing their quality.
+
 ### Building a qcML file per run
 
 ### Adding brand new QC metrics

From c06d352835ef2dc833b1a544c1e05f318eb43d72 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 25 Jul 2022 21:04:39 +0930
Subject: [PATCH 100/183] added quality control and faqs

---
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diff --git a/docs/images/openms-user-tutorial/quality-control/qc_basic.png b/docs/images/openms-user-tutorial/quality-control/qc_basic.png
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 93760864..09973952 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2710,30 +2710,201 @@ Finally, in a qcml file, we split the metrics on a per mass-spectrometry-run bas
 
 ### Building a qcML file per run
 
+As a start, we will build a basic qcML file for each mzML file in the label-free analysis. We are already creating the two necessary analysis files to build a basic qcML file upon each mzML file, a feature file and an identification file. We use the **QCCalculator** node from **Community** > **OpenMS** > **Utilities** where also all other QC* nodes will be found. The **QCCalculator** will create a very basic qcML file in which it will store collected and calculated quality data.
+
+- Copy your label-fee quantitation workflow into a new lfq-qc workflow and open it.
+- Place the **QCCalculator** node after the **IDMapper** node. Being inside the **ZipLoop**, it will execute for each of the three mzML files the **Input** node.
+- Connect the first **QCCalculator** port to the first **ZipLoopStart** outlet port, which will carry the individual mzML files.
+- Connect the last’s ID outlet port (**IDFilter** or the ID metanode) to the second **QCCalculator** port for the identification file.
+- Finally, connect the **IDMapper** outlet to the third **QCCalculator** port for the feature file.
+
+The created qcML files will not have much to show for, basic as they are. So we will extend them with some basic plots.
+
+- First, we will add an 2D overview image of the given mass spectrometry run as you may know it from TOPPView. Add the **ImageCreator** node from **Community Nodes** > **OpenMS** > **Utilities**. Change the width and heigth parameters to 640x640 as we don’t want it to be too big. Connect it to the first **ZipLoopStart** outlet port, so it will create an image file of the mzML’s contained run.
+- Now we have to embed this file into the qcML file, and attach it to the right **QualityParameter**. For this, place a **QCEmbedder** node behind the **ImageCreator** and connect that to its third inlet port. Connect its first inlet port to the outlet of the **QCCalculator** node to pass on the qcML file. Now change the parameter cv_acc to QC:0000055 which designates the attached image to be of type QC:0000055 - MS experiment heatmap. Finally, change the parameter qp_att_acc to QC:0000004, to attach the image to the QualityParameter QC:0000004 - MS acquisition result details.
+- For a reference of which CVs are already defined for qcML, have a look at the following [link](https://github.com/qcML/qcML-development/blob/master/cv/qc-cv.obo).
+
+There are two other basic plots which we almost always might want to look at before judging the quality of a mass spectrometry run and its identifications: the **total ion current** (TIC) and the **PSM mass error** (Mass accuracy), which we have available as pre-packaged QC metanodes.
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Import the workflow from <code>Workflows</code> ► <code>Quality Control</code> ► <code>QC Metanodes.zip</code> by navigating to <b>File</b> > <b>Import KNIME Workflow...</b>
+</div>
+
+- Copy the **Mass accuracy** metanode into the workflow behind the **QCEmbedder** node and connect it. The qcML will be passed on and the Mass accuracy plots added. The information needed was already collected by the **QCCalculator**.
+- Do the same with the **TIC** metanode so that your qcML file will get passed on and enriched on each step.
+
+R Dependencies: This section requires that the R packages `ggplot2` and scales are both installed. This is the same procedure as in this [section](#advanced-visualization). In case that you use an R installation where one or both of them are not yet installed, open the **R Snippet** nodes inside the metanodes you just used (double-click). Edit the script in the *R Script* text editor from:
+
+```r
+#install.packages("ggplot2")  
+#install.packages("scales")
+```
+to
+```r
+install.packages("ggplot2")  
+install.packages("scales")
+```
+Press **Eval script** to execulte the script.
+
+(Figure_49)=
+|![Basic QC setup within a LFQ workflow.](../images/openms-user-tutorial/quality-control/qc_basic.png)|
+|:--:|
+|Figure 49: Basic QC setup within a LFQ workflow.|
+
+```{note}
+To have a peek into what our qcML now looks like for one of the **ZipLoop** iterations, we can add an **Output Folder** node from **Community Nodes** > **GenericKnimeNodes** > **IO** and set its destination parameter to somewhere we want to find our intermediate qcML files in, for example **tmp** > **qcxlfq**. If we now connect the last metanode with the Output Folder and restart the workflow, we can start inspecting the qcML files.
+```
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+Find your first created qcML file and open it with the browser (not IE), and the contained QC parameters will be rendered for you.
+</div>
+
 ### Adding brand new QC metrics
 
+We can also add brand new QC metrics to our qcML files. Remember the **Histogram** you added inside the **ZipLoop** during the label-free quantitation section? Let’s imagine for a moment this was a brand new and utterly important metric and plot for the assessment of your analyses quality. There is an easy way to integrate such new metrics into your qcMLs. Though the **Histogram** node cannot pass its plot to an image, we can do so with a **R View (table)**.
+
+- Add an **R View (table)** next to the **IDTextReader** node and connect them.
+- Edit the **R View (table)** by adding the *R Script* according to this:
+
+```r
+ #install.packages("ggplot2")   
+library("ggplot2")  
+ggplot(knime.in, aes(x=peptide_charge)) +
+ 
+ geom_histogram(binwidth=1, origin =-0.5) +  
+ scale_x_discrete() +
+ 
+ ggtitle("Identified peptides charge histogram") + 
+ ylab("Count")
+```
+
+- This will create a plot like the **Histogram** node on *peptide_charge* and pass it on as an *image*.
+- Now add and connect a **Image2FilePort** node from **Community Nodes** > **GenericKnimeNodes** > **Flow** to the **R View (table)**.
+- We can now use a **QCEmbetter** node like before to add our new metric plot into the qcML.
+- After looking for an appropriate target from the following [link](https://github.com/qcML/qcML-development/blob/master/cv/qc-cv.obo), we found that we can attach our plot to the MS *identification result details* by setting the parameter `qp_att_acc` to `QC:0000025`, as we are plotting the charge histogram of our identified peptides.
+- To have the plot later displayed properly, we assign it the parameter `cv_acc` of `QC:0000051`, a generic plot. Also we made sure in the *R Script*, that our plot carries a caption so that we know which is which, if we had more than one new plot.
+- Now we redirect the **QCEmbedders** output to the **Output Folder** from before and can have a look at how our qcML is coming along after restarting the workflow.
+
+(Figure_50)=
+|![QC with new metric](../images/openms-user-tutorial/quality-control/qc_extra.png)|
+|:--:|
+|Figure 50: QC with new metric.|
+
 ### Set QC metrics
 
+Besides monitoring the quality of each individual mass spectrometry run analysis, another capability of QC with OpenMS and qcML is to monitor the complete set. The easiest control is to compare mass spectrometry runs which should be similar, e.g. technical replicates, to spot any aberrations in the set.
+For this, we will first collect all created qcML files, merge them together and use the qcML onboard set QC properties to detect any outliers.
+
+- Connect the **QCEmbedders** output from last section to the **ZipLoopEnds** second input port.
+- The corresponding output port will collect all qcML files from each **ZipLoop** iteration and pass them on as a list of files.
+- Now we add a **QCMerger** node after the **ZipLoopEnd** and feed it that list of qcML files. In addition, we set its parameter `setname` to give our newly created set a name - say `spikein_replicates`.
+- To inspect all the QCs next to each other in that created qcML file, we have to add a new **Output Folder** to which we can connect the **QCMerger** output.
+
+When inspecting the set-qcML file in a browser, we will be presented another overview. After the set content listing, the basic QC parameters (like number of identifications) are each displayed in a graph. Each set member (or run) has its own section on the x-axis and each run is connected with that graph via a link in the mouseover on one of the QC parameter values.
+
+(Figure_51)=
+|![QC set creation from ZipLoop](../images/openms-user-tutorial/quality-control/qc_set.png)|
+|:--:|
+|Figure 51: QC set creation from ZipLoop.|
+
+<div class="admonition task" name="html-admonition">
+<p class="admonition-title"><b>Task</b></p>
+For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
+</div>
+
 ## Troubleshooting guide
 
+This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the FAQ first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:
+
+- Your operating system and its version (e.g. Windows 8, Ubuntu 14.04).
+- Your KNIME version (e.g. KNIME 3.1.2 full, KNIME 3.1.1 core). 
+- If not full: Which update site did you use for the OpenMS plugin? Trunk (nightly-builds) or Stable?
+- Your OpenMS plugin version found under **Help** > **Install New Software** > **What is already installed?**
+- Other installations of OpenMS on your computer (e.g. from the independent OpenMS installer, another KNIME instance etc.)
+- The log of the error in KNIME and the standard output of the tool (see FAQ: How to debug).
+- Your description of what you tried to do and experienced instead.
+
 ### FAQ
 
 #### How to debug KNIME and/or the OpenMS nodes?
 
+- **KNIME**: Start with the normal log on the bottom right of KNIME. In general all warnings and errors will be listed there. If the output is not helpful enough, try to set the logging verbosity to the highest (DEBUG) under **Preferences** > **KNIME** > **Log file log level**. 
+- **OpenMS nodes**: The first step should also be the log of KNIME. Additionally, you can view the output and the errors of our tools by right-clicking on the node and selecting **View: NODENAME Std Output?error**. This shows you the output of the OpenMS executable that was called by that node. For advanced users, you can try to execute the underlying executable in your `KNIME/plugins/de.openms.platform.arch.version/payload/bin` folder, to see if the error is reproducible outside of KNIME.
+You can look up temporary files that are created by OpenMS nodes not connected to an Output or Viewer Node by right- clicking on a node and selecting the corresponding output view for the output you want to have a look at. The output views are located on the bottom of the menu that shows up after right-clicking. Their icon is a magnifying glass on top of a data table. The names of the output views in that menu may vary from node to node (usually a combination of ”file”,”out”,”output” and optionally its possible extensions). For example for the Input File node you can open the information on the output files by clicking on ”loaded file”. In any case, a hierarchy of file descriptions will show up. If there are multiple files on that port they will be numbered (usually beginning from 0). Expand the information for the file you want to see and copy its URI (you might need to erase the ”file:” prefix). Now open it with an editor of your choice. Be aware that temporary files are subject to deletion and are usually only stored as long as they are actually needed. There is also a Debug mode for the GKN nodes that keeps temporary files that can be activated under **Preferences** > **KNIME** > **Generic KNIME Nodes** > **Debug mode**. For the single nodes you can also increase the debug level in the configuration dialog under the advanced parameters. You can also specify a log file there, to save the log output of a specific node on your file system.
+
 #### General
 
+**Q:**Can I add my own modifications to the Unimod.xml?
+**A:** Unfortunately not very easy. This is an open issue since the selections are hard-coded during creation of the tools. We included 10 places for dummy modifications that can be entered in our Unimod.xml and selected in KNIME.
+
+**Q:** I have problem XYZ but it also occurs with other nodes or generally in the KNIME environment/GUI, what should I do?
+**A:** This sounds like a general KNIME bug and we advise to search help directly at the KNIME developers. They also provide a [FAQ](https://tech.knime.org/) and a [forum](https://tech.knime.org/forum).
+
+**Q:** After exporting and reading in results into a KNIME table (e.g. with a MzTabExporter and MzTabReader combination) numeric values get rounded (e.g. from scientific notation 4.5e-10 to zero) or are in a different representation than in the underlying exported file!
+**A:** Please try a different table column renderer in KNIME. Open the table in question, right-click on the header of an affected column and select another Available Renderer by hovering and finally left-clicking.
+
+**Q:** I have checked all the configurations but KNIME complains that it can not find certain output Files (FileStoreObjects).
+**A:** Sometimes KNIME/GKN has hiccups with multiple nodes with a same name, executed at the same time in the same loop. We have seen that a simple save and restart of KNIME usually solves the problem.
+
 #### Platform-specific problems
 
+##### Linux
+
+**Q:** Whenever I try to execute an OpenMS node I get an error similar to these:
+
+```bash
+/usr/lib/x86_64-linux-gnu/libgomp.so.1: version `GOMP_4.0' not found
+/usr/lib/x86_64-linux-gnu/libstdc++.so.6: version `GLIBCXX_3.4.20' not found
+```
+**A:** We currently build the binaries shipped in the OpenMS KNIME plugin with gcc 4.8. We will try to extend our support for older compilers. Until then you either need to upgrade your gcc compiler or at least the library that the tool complained about or you need to build the binaries yourself (see OpenMS documentation) and replace them in your KNIME binary folder (`YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/bin`)
+
+**Q:** Why is my configuration dialog closing right away when I double-click or try to configure it? Or why is my GUI responding so slow?
+
+**A:** If you have any problems with the KNIME GUI or the opening of dialogues under Linux you might be affected by a GTK bug. See the KNIME forum (e.g. [here](https://tech.knime.org/forum/knime-general/ubuntu-1604-slow-performance) or [here](https://tech.knime.org/forum/knime-users/knime-300-crashes-after-splash-screen)) for a discussion and a possible solution. In short: set environment variable by calling `export SWT_GTK3=0` or edit `knime.ini` to make Eclipse use GTK2 by adding the following two lines:
+```xml
+–launcher.GTK_version
+2
+```
+##### macOS
+
+**Q:** I have problems installing RServe in my local R installation for the R KNIME Extension.
+**A:** If you encounter linker errors while running `install.packages(”Rserve”)` when using an R installation from homebrew, make sure gettext is installed via homebrew and you pass flags to its lib directory. See [StackOverflow question 21370363](http://stackoverflow.com/questions/21370363/link-error-installing-rcpp-library-not-found-for-lintl).
+
+**Q:** Although <kbd>Ctrl</kbd> + <kbd>Left-click</kbd> TOPPAS.app or TOPPView.app and accept the risk of a downloaded application, the icon only shortly blinks and nothing happens.
+**A:** It seems like your OS is not able to remove the quarantine flag. If you trust us, please remove it yourself by typing the following command in your Terminal.app:
+
+```bash
+xattr -r -d com.apple.quarantine /Applications/OpenMS-2.7.0
+```
+
+##### Windows
+
+**Q:** KNIME has problems getting the requirements for some of the OpenMS nodes on Windows, what can I do?
+**A:** Get the prerequisites installer [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/OpenMS-2.7-prerequisites-installer.exe) or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
+
 #### Nodes
 
+**Q:** Why is my XTandemAdapter printing empty or VERY few results, although I did not use an e-value cutoff?
+**A:** Due to a bug in OpenMS 2.0.1 the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemxdefaultxinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
+
+**Q:** Do MSGFPlusAdapter, LuciphorAdapter or SiriusAdapter generally behave different/unexpected?
+**A:** These are Java processes that are started underneath. For example they can not be killed during cancellation of the node. This should not affect its performance, however. Make sure you set the Java memory parameter in these nodes to a reasonable value. Also MSGFPlus is creating several auxiliary files and accesses them during execution. Some users therefore experienced problems when executing several instances at the same time.
+
 ### Sources of support
 
+If your questions could not be answered by the FAQ, please feel free to turn to our developers via one of the following means:
+
+- File an issue on [GitHub](https://github.com/OpenMS/OpenMS/issues)
+- Write to the [Mailing List](open-ms-developers@lists.sourceforge.net)
+- Open a thread on the KNIME Community Contributions [forum](https://forum.knime.com/) for OpenMS
+
 ## References
 
 [^1]: OpenMS, <a href="http://www.openms.de/">OpenMS home page</a> [online].
 
 [^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
-O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, OpenMS - an opensource software framework for mass spectrometry., BMC bioinformatics 9(1)
+O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, <a href="http://dx.doi.org/10.1186/1471-2105-9-163">OpenMS - an opensource software framework for mass spectrometry</a>., BMC bioinformatics 9(1)
 (2008), doi:10.1186/1471-2105-9-163. 7, 83
 
 [^3]: H. L. Röst, T. Sachsenberg, S. Aiche, C. Bielow, H. Weisser, F. Aicheler, S. Andreotti,
@@ -2742,12 +2913,12 @@ software platform for mass spectrometry data analysis, Nature Methods 13(9),
 741–748 (2016). 7
 
 [^4]: O. Kohlbacher, K. Reinert, C. Gröpl, E. Lange, N. Pfeifer, O. Schulz-Trieglaff, and
-M. Sturm, TOPP–the OpenMS proteomics pipeline., Bioinformatics 23(2) (Jan.
+M. Sturm, <a href="http://view.ncbi.nlm.nih.gov/pubmed/17237091">TOPP–the OpenMS proteomics pipeline</a>., Bioinformatics 23(2) (Jan.
 2007). 7, 83
 
 [^5]: M. R. Berthold, N. Cebron, F. Dill, T. R. Gabriel, T. Kötter, T. Meinl, P. Ohl, C. Sieb, K. Thiel, and B. Wiswedel, KNIME: The Konstanz Information Miner, in Studies in Classification, Data Analysis, and Knowledge Organization (GfKL 2007), Springer, 2007.
 
-[^6]: M. Sturm and O. Kohlbacher, TOPPView: An Open-Source Viewer for Mass Spectrometry Data, Journal of proteome research 8(7), 3760–3763 (July 2009), doi:10.1021/pr900171m. 7
+[^6]: M. Sturm and O. Kohlbacher, <a href="http://dx.doi.org/10.1021/pr900171m">TOPPView: An Open-Source Viewer for Mass Spectrometry Data</a>, Journal of proteome research 8(7), 3760–3763 (July 2009), doi:10.1021/pr900171m. 7
 
 [^7]: RDKit: Open-source cheminformatics, http://www.rdkit.org, [Online; accessed
 31-August-2018]. 25
@@ -2758,10 +2929,10 @@ Bioinformatics, Journal of Chemical Information and Computer Sciences 43(2),
 493–500 (2003), PMID: 12653513, doi:10.1021/ci025584y. 25
 
 [^9]: L. Y. Geer, S. P. Markey, J. A. Kowalak, L. Wagner, M. Xu, D. M. Maynard, X. Yang,
-W. Shi, and S. H. Bryant, Open mass spectrometry search algorithm, Journal of
+W. Shi, and S. H. Bryant, <a href="http://pubs.acs.org/doi/abs/10.1021/pr0499491">Open mass spectrometry search algorithm</a>, Journal of
 Proteome Research 3(5), 958–964 (2004). 30
 
-[^10]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
+[^10]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, <a href="http://dx.doi.org/10.1021/pr500665j">Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis</a>, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
 arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
 
 [^11]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311, arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30

From 123c26ccdd0b5fa99563f0da704346ad17144241 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 26 Jul 2022 21:02:26 +0930
Subject: [PATCH 101/183] added links in references

---
 .../openms-user-tutorial.md                   | 82 ++++++++-----------
 1 file changed, 36 insertions(+), 46 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 09973952..29e55f30 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -71,8 +71,6 @@ used in this tutorial have already been converted to mzML by us, so you do not n
 to perform the data conversion yourself. However, we provide a small raw file so you
 can try the important step of raw data conversion for yourself.
 
-Go to <a href="#figure-1">Figure 1</a>
-
 ```{note}
 The OpenMS installation package for Windows automatically installs
 ProteoWizard, so you do not need to download and install it separately. Due
@@ -146,10 +144,10 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 |:--:|
 |Figure 4: 3D representation of the measured spectra, signals of eluting peptides arecolored according to the raw peak intensities.|
 
-- Start TOPPView (see Windows' Start-Menu or **Applications** > **OpenMS-2.7.0** on macOS)
+- Start TOPPView (see Windows' Start-Menu or `Applications` ► `OpenMS-2.7.0` on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
-of the USB stick to, and select **Example_Data** > **Introduction** > **datasets** > **small** > **velos005614.mzML**. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
+of the USB stick to, and select `Example_Data` ► `Introduction` ► `datasets` ► `small` ► `velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
 obtain a global view on the whole LC-MS map - the default option Map view 2D
 is the correct one and we can click the <kbd>Ok</kbd> button.
 
@@ -518,7 +516,7 @@ In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** d
 
 #### Digression: Working with chemical structures
 
-Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[7]
+Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[^7]
 or CDK[^8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
 In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
 Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string C[C@H](N)C(O)=O. As we will discuss later, all OpenMS tools that perform metabolite
@@ -2835,7 +2833,7 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 
 #### General
 
-**Q:**Can I add my own modifications to the Unimod.xml?
+**Q:** Can I add my own modifications to the Unimod.xml?
 **A:** Unfortunately not very easy. This is an open issue since the selections are hard-coded during creation of the tools. We included 10 places for dummy modifications that can be entered in our Unimod.xml and selected in KNIME.
 
 **Q:** I have problem XYZ but it also occurs with other nodes or generally in the KNIME environment/GUI, what should I do?
@@ -2905,7 +2903,7 @@ If your questions could not be answered by the FAQ, please feel free to turn to
 
 [^2]: M. Sturm, A. Bertsch, C. Gröpl, A. Hildebrandt, R. Hussong, E. Lange, N. Pfeifer,
 O. Schulz-Trieglaff, A. Zerck, K. Reinert, and O. Kohlbacher, <a href="http://dx.doi.org/10.1186/1471-2105-9-163">OpenMS - an opensource software framework for mass spectrometry</a>., BMC bioinformatics 9(1)
-(2008), doi:10.1186/1471-2105-9-163. 7, 83
+(2008), <a href="https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-9-163">doi:10.1186/1471-2105-9-163</a>. 7, 83
 
 [^3]: H. L. Röst, T. Sachsenberg, S. Aiche, C. Bielow, H. Weisser, F. Aicheler, S. Andreotti,
 H.-C. Ehrlich, P. Gutenbrunner, E. Kenar, et al., OpenMS: a flexible open-source
@@ -2918,7 +2916,7 @@ M. Sturm, <a href="http://view.ncbi.nlm.nih.gov/pubmed/17237091">TOPP–the Open
 
 [^5]: M. R. Berthold, N. Cebron, F. Dill, T. R. Gabriel, T. Kötter, T. Meinl, P. Ohl, C. Sieb, K. Thiel, and B. Wiswedel, KNIME: The Konstanz Information Miner, in Studies in Classification, Data Analysis, and Knowledge Organization (GfKL 2007), Springer, 2007.
 
-[^6]: M. Sturm and O. Kohlbacher, <a href="http://dx.doi.org/10.1021/pr900171m">TOPPView: An Open-Source Viewer for Mass Spectrometry Data</a>, Journal of proteome research 8(7), 3760–3763 (July 2009), doi:10.1021/pr900171m. 7
+[^6]: M. Sturm and O. Kohlbacher, <a href="http://dx.doi.org/10.1021/pr900171m">TOPPView: An Open-Source Viewer for Mass Spectrometry Data</a>, Journal of proteome research 8(7), 3760–3763 (July 2009), <a href="https://pubs.acs.org/doi/10.1021/pr900171m?cookieSet=1">doi:10.1021/pr900171m</a>. 7
 
 [^7]: RDKit: Open-source cheminformatics, http://www.rdkit.org, [Online; accessed
 31-August-2018]. 25
@@ -2926,7 +2924,7 @@ M. Sturm, <a href="http://view.ncbi.nlm.nih.gov/pubmed/17237091">TOPP–the Open
 [^8]: C. Steinbeck, Y. Han, S. Kuhn, O. Horlacher, E. Luttmann, and E. Willighagen, The
 Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and
 Bioinformatics, Journal of Chemical Information and Computer Sciences 43(2),
-493–500 (2003), PMID: 12653513, doi:10.1021/ci025584y. 25
+493–500 (2003), PMID: 12653513, <a href="https://pubs.acs.org/doi/10.1021/ci025584y">doi:10.1021/ci025584y</a>. 25
 
 [^9]: L. Y. Geer, S. P. Markey, J. A. Kowalak, L. Wagner, M. Xu, D. M. Maynard, X. Yang,
 W. Shi, and S. H. Bryant, <a href="http://pubs.acs.org/doi/abs/10.1021/pr0499491">Open mass spectrometry search algorithm</a>, Journal of
@@ -2939,86 +2937,78 @@ arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
 
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-2015 Study: Detection of Differentially Abundant Proteins in Label-Free Quantitative LC-MS/MS Experiments, J. Proteome Res. 16(2), 945–957 (2017), doi: 10.1021/acs.jproteome.6b00881. 40
+2015 Study: Detection of Differentially Abundant Proteins in Label-Free Quantitative LC-MS/MS Experiments, J. Proteome Res. 16(2), 945–957 (2017), <a href="https://pubs.acs.org/doi/10.1021/acs.jproteome.6b00881">doi: 10.1021/acs.jproteome.6b00881</a>. 40
 
 [^13]: T. Huang, M. Choi, S. Hao, and O. Vitek, MSstatsTMT: Protein Significance Analysis in shotgun mass spectrometry-based proteomic experiments with tandem
-mass tag (TMT) labeling., (2020), doi:10.18129/B9.bioc.MSstatsTMT. 55
+mass tag (TMT) labeling., (2020), <a href="https://bioconductor.org/packages/release/bioc/html/MSstatsTMT.html">doi:10.18129/B9.bioc.MSstatsTMT</a>. 55
 
 [^14]: D. S. Wishart, D. Tzur, C. Knox, et al., HMDB: the Human Metabolome Database,
-Nucleic Acids Res 35(Database issue), D521–6 (Jan 2007), doi:10.1093/nar/gkl923. 69
+Nucleic Acids Res 35(Database issue), D521–6 (Jan 2007), <a href="https://academic.oup.com/nar/article/35/suppl_1/D521/1109186">doi:10.1093/nar/gkl923</a>. 69
 
 [^15]: D. S. Wishart, C. Knox, A. C. Guo, et al., HMDB: a knowledgebase for the human
-metabolome, Nucleic Acids Res 37(Database issue), D603–10 (Jan 2009), doi: 10.1093/nar/gkn810. 69
+metabolome, Nucleic Acids Res 37(Database issue), D603–10 (Jan 2009), <a href="https://academic.oup.com/nar/article/37/suppl_1/D603/1011821">doi: 10.1093/nar/gkn810</a>. 69
 
 [^16]: D. S. Wishart, T. Jewison, A. C. Guo, M. Wilson, C. Knox, et al., HMDB 3.0–The
-Human Metabolome Database in 2013, Nucleic Acids Res 41(Database issue),D801–7 (Jan 2013), doi:10.1093/nar/gks1065. 69
+Human Metabolome Database in 2013, Nucleic Acids Res 41(Database issue),D801–7 (Jan 2013), <a href="https://academic.oup.com/nar/article/41/D1/D801/1055560">doi:10.1093/nar/gks1065</a>. 69
 
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 Thallinger, R. M. Salek, C. Steinbeck, N. Neuhauser, J. Cox, S. Neumann, J. Fan,
-F. Reisinger, Q.-W. Xu, N. Del Toro, Y. Perez-Riverol, F. Ghali, N. Bandeira, I. Xenarios, O. Kohlbacher, J. A. Vizcaino, and H. Hermjakob, The mzTab Data Exchange Format: communicating MS-based proteomics and metabolomics experimental results to a wider audience, Mol Cell Proteomics (Jun 2014), doi:
-10.1074/mcp.O113.036681. 69
+F. Reisinger, Q.-W. Xu, N. Del Toro, Y. Perez-Riverol, F. Ghali, N. Bandeira, I. Xenarios, O. Kohlbacher, J. A. Vizcaino, and H. Hermjakob, The mzTab Data Exchange Format: communicating MS-based proteomics and metabolomics experimental results to a wider audience, Mol Cell Proteomics (Jun 2014), <a href="https://www.mcponline.org/article/S1535-9476(20)32821-8/fulltext">doi:10.1074/mcp.O113.036681</a>. 69
 
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-1–26 (2016), doi:10.1186/s13321-016-0116-8. 75
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+Acad. Sci. 112(41), 12580–12585 (oct 2015), <a href="https://www.pnas.org/doi/full/10.1073/pnas.1509788112">doi:10.1073/pnas.1509788112</a>. 75
 
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-Data-independent Acquisition: A New Concept for Consistent and Accurate Proteome Analysis., Molecular & Cellular Proteomics 11(6) (June 2012), doi:
-10.1074/mcp.O111.016717. 83
+R. Aebersold, <a href="https://www.mcponline.org/article/S1535-9476(20)30442-4/fulltext">Targeted Data Extraction of the MS/MS Spectra Generated by Data-independent Acquisition: A New Concept for Consistent and Accurate Proteome Analysis.</a>, Molecular & Cellular Proteomics 11(6) (June 2012), <a href="https://www.mcponline.org/article/S1535-9476(20)30442-4/fulltext">doi:10.1074/mcp.O111.016717</a>. 83
 
-[^23]: A. Bertsch, C. Gröpl, K. Reinert, and O. Kohlbacher, OpenMS and TOPP: open
-source software for LC-MS data analysis., Methods in molecular biology (Clifton,
-N.J.) 696, 353–367 (2011), doi:10.1007/978-1-60761-987-1_23. 83
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+N.J.) 696, 353–367 (2011), <a href="https://link.springer.com/protocol/10.1007/978-1-60761-987-1_23">doi:10.1007/978-1-60761-987-1_23</a>. 83
 
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-for mass spectrometry data analysis, Nat. Methods 13(9), 741–748 (sep 2016),doi:10.1038/nmeth.3959. 83
+W. E. Wolski, O. Schilling, J. S. Choudhary, L. Malmström, R. Aebersold, K. Reinert, and O. Kohlbacher, <a href="https://www.nature.com/articles/nmeth.3959">OpenMS: a flexible open-source software platform
+for mass spectrometry data analysis</a>, Nat. Methods 13(9), 741–748 (sep 2016),<a href="https://www.nature.com/articles/nmeth.3959">doi:10.1038/nmeth.3959</a>. 83
 
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+<a href="https://pubmed.ncbi.nlm.nih.gov/24727770/">OpenSWATH enables automated, targeted analysis of data-independent acquisition MS data</a>., Nat. Biotechnol. 32(3), 219–23 (2014), <a href="https://www.nature.com/articles/nbt.2841">doi:10.1038/nbt.2841</a>.
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-mass spectra into metabolite structure information, Nat. Methods 16(4), 299–
-302 (apr 2019), doi:10.1038/s41592-019-0344-8. 89
+P. C. Dorrestein, J. Rousu, and S. Böcker, <a href="https://www.nature.com/articles/s41592-019-0344-8">SIRIUS 4: a rapid tool for turning tandem
+mass spectra into metabolite structure information</a>, Nat. Methods 16(4), 299–
+302 (apr 2019), <a href="https://www.nature.com/articles/s41592-019-0344-8">doi:10.1038/s41592-019-0344-8</a>. 89
 
 [^32]: J. E. Elias and S. P. Gygi, Target-decoy search strategy for increased confidence
 in large-scale protein identifications by mass spectrometry, Nat. Methods 4(3),
 207–214 (Mar. 2007). 89
 
-[^33]: K. Scheubert, F. Hufsky, D. Petras, M. Wang, L. F. Nothias, K. Dührkop, N. Bandeira, P. C. Dorrestein, and S. Böcker, Significance estimation for large scale
-metabolomics annotations by spectral matching, Nat. Commun. 8(1) (2017),
-doi:10.1038/s41467-017-01318-5. 89
+[^33]: K. Scheubert, F. Hufsky, D. Petras, M. Wang, L. F. Nothias, K. Dührkop, N. Bandeira, P. C. Dorrestein, and S. Böcker, <a href="https://www.nature.com/articles/s41467-017-01318-5">Significance estimation for large scale
+metabolomics annotations by spectral matching</a>, Nat. Commun. 8(1) (2017),
+<a href="https://www.nature.com/articles/s41467-017-01318-5">doi:10.1038/s41467-017-01318-5</a>. 89

From adbd1f9b53fb8a68ca6487a2cbc0dfa896044b2e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 26 Jul 2022 21:37:46 +0930
Subject: [PATCH 102/183] added metababolomics preprocessing tutorial

---
 docs/data/empty.idXML                         |     6 +
 docs/data/sample1.mzML                        | 56627 ++++++++++++++++
 docs/data/sample2.mzML                        | 51378 ++++++++++++++
 ...abolomics-preprocessing-knime-workflow.png |   Bin 0 -> 63375 bytes
 .../tutorials/metabolomics-preprocessing.png  |   Bin 0 -> 4652972 bytes
 .../openms-user-tutorial.md                   |     9 +
 .../untargeted_metabolomics_preprocessing.md  |    52 +
 .../UntargetedMetabolomicsPreProcessing.knwf  |   Bin 0 -> 41425 bytes
 8 files changed, 108072 insertions(+)
 create mode 100644 docs/data/empty.idXML
 create mode 100644 docs/data/sample1.mzML
 create mode 100644 docs/data/sample2.mzML
 create mode 100644 docs/images/tutorials/metabolomics-preprocessing-knime-workflow.png
 create mode 100644 docs/images/tutorials/metabolomics-preprocessing.png
 create mode 100644 docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
 create mode 100644 docs/workflows/UntargetedMetabolomicsPreProcessing.knwf

diff --git a/docs/data/empty.idXML b/docs/data/empty.idXML
new file mode 100644
index 00000000..62225d03
--- /dev/null
+++ b/docs/data/empty.idXML
@@ -0,0 +1,6 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="https://www.openms.de/xml-stylesheet/IdXML.xsl" ?>
+<IdXML version="1.5" xsi:noNamespaceSchemaLocation="https://www.openms.de/xml-schema/IdXML_1_5.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
+<SearchParameters charges="+0, +0" id="ID_1" db_version="0" mass_type="monoisotopic" peak_mass_tolerance="0.0" precursor_peak_tolerance="0.0" db="Unknown"/>
+<IdentificationRun date="1900-01-01T01:01:01.0Z" search_engine="Unknown" search_parameters_ref="ID_1" search_engine_version="0"/>
+</IdXML>
diff --git a/docs/data/sample1.mzML b/docs/data/sample1.mzML
new file mode 100644
index 00000000..3d6ab129
--- /dev/null
+++ b/docs/data/sample1.mzML
@@ -0,0 +1,56627 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<indexedmzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1.0">
+	<cvList count="5">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
+		<cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
+		<cv id="BTO" fullName="BrendaTissue545" version="unknown" URI="http://www.brenda-enzymes.info/ontology/tissue/tree/update/update_files/BrendaTissueOBO"/>
+		<cv id="GO" fullName="Gene Ontology - Slim Versions" version="unknown" URI="http://www.geneontology.org/GO_slims/goslim_goa.obo"/>
+		<cv id="PATO" fullName="Quality ontology" version="unknown" URI="http://obo.cvs.sourceforge.net/*checkout*/obo/obo/ontology/phenotype/quality.obo"/>
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+			<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+		</fileContent>
+		<sourceFileList count="1">
+			<sourceFile id="sf_ru_0" name="TOPPView_20220613_131217_a2_19450_10_out" location="file:///tmp">
+				<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="6f75fda7baaeec3f4e02026084b9bbade77319a2" />
+				<cvParam cvRef="MS" accession="MS:1000584" name="mzML format" />
+				<cvParam cvRef="MS" accession="MS:1000777" name="spectrum identifier nativeID format" />
+			</sourceFile>
+		</sourceFileList>
+	</fileDescription>
+	<sampleList count="1">
+		<sample id="sa_0" name="">
+			<cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0" unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" />
+		</sample>
+	</sampleList>
+	<softwareList count="5">
+		<software id="so_in_0" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_default" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_dp_sp_0_pm_0" version="1.3.4" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="ThermoRawFileParser" />
+		</software>
+		<software id="so_dp_sp_0_pm_1" version="1.3.4" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="ThermoRawFileParser" />
+		</software>
+		<software id="so_dp_sp_0_pm_2" version="2.6.0-pre-exported-20220210" >
+			<cvParam cvRef="MS" accession="MS:1000757" name="FileFilter" />
+		</software>
+	</softwareList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="ic_0">
+			<cvParam cvRef="MS" accession="MS:1000031" name="instrument model" />
+			<cvParam cvRef="MS" accession="MS:1000529" name="instrument serial number" value="FSN30103"/>
+			<componentList count="3">
+				<source order="1">
+					<cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" />
+				</source>
+				<analyzer order="2">
+					<cvParam cvRef="MS" accession="MS:1000014" name="accuracy" value="0" unitAccession="UO:0000169" unitName="parts per million" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000022" name="TOF Total Path Length" value="0" unitAccession="UO:0000008" unitName="meter" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000024" name="final MS exponent" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000025" name="magnetic field strength" value="0" unitAccession="UO:0000228" unitName="tesla" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000079" name="fourier transform ion cyclotron resonance mass spectrometer" />
+				</analyzer>
+				<detector order="3">
+					<cvParam cvRef="MS" accession="MS:1000028" name="detector resolution" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000029" name="sampling frequency" value="0" unitAccession="UO:0000106" unitName="hertz" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000624" name="inductive detector" />
+				</detector>
+			</componentList>
+			<softwareRef ref="so_in_0" />
+		</instrumentConfiguration>
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="dp_sp_0">
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_0">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_1">
+				<cvParam cvRef="MS" accession="MS:1000035" name="peak picking" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_2">
+				<cvParam cvRef="MS" accession="MS:1001486" name="data filtering" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2022-06-13+13:12" />
+				<userParam name="parameter: in" type="xsd:string" value="/tmp/TOPPView_20220613_131217_a2_19450_10_in"/>
+				<userParam name="parameter: in_type" type="xsd:string" value=""/>
+				<userParam name="parameter: out" type="xsd:string" value="/tmp/TOPPView_20220613_131217_a2_19450_10_out"/>
+				<userParam name="parameter: out_type" type="xsd:string" value=""/>
+				<userParam name="parameter: rt" type="xsd:string" value="200:600"/>
+				<userParam name="parameter: mz" type="xsd:string" value="200:800"/>
+				<userParam name="parameter: int" type="xsd:string" value=":"/>
+				<userParam name="parameter: sort" type="xsd:string" value="false"/>
+				<userParam name="parameter: log" type="xsd:string" value=""/>
+				<userParam name="parameter: debug" type="xsd:integer" value="0"/>
+				<userParam name="parameter: threads" type="xsd:integer" value="1"/>
+				<userParam name="parameter: no_progress" type="xsd:string" value="true"/>
+				<userParam name="parameter: force" type="xsd:string" value="false"/>
+				<userParam name="parameter: test" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:sn" type="xsd:double" value="0.0"/>
+				<userParam name="parameter: peak_options:rm_pc_charge" type="xsd:string" value="[]"/>
+				<userParam name="parameter: peak_options:pc_mz_range" type="xsd:string" value=":"/>
+				<userParam name="parameter: peak_options:pc_mz_list" type="xsd:string" value="[]"/>
+				<userParam name="parameter: peak_options:level" type="xsd:string" value="[1, 2, 3]"/>
+				<userParam name="parameter: peak_options:sort_peaks" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:no_chromatograms" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:remove_chromatograms" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:remove_empty" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:mz_precision" type="xsd:string" value="64"/>
+				<userParam name="parameter: peak_options:int_precision" type="xsd:string" value="32"/>
+				<userParam name="parameter: peak_options:indexed_file" type="xsd:string" value="true"/>
+				<userParam name="parameter: peak_options:zlib_compression" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:numpress:masstime" type="xsd:string" value="none"/>
+				<userParam name="parameter: peak_options:numpress:lossy_mass_accuracy" type="xsd:double" value="-1.0"/>
+				<userParam name="parameter: peak_options:numpress:intensity" type="xsd:string" value="none"/>
+				<userParam name="parameter: peak_options:numpress:float_da" type="xsd:string" value="none"/>
+				<userParam name="parameter: spectra:remove_zoom" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:remove_mode" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:remove_activation" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:remove_collision_energy" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:remove_isolation_window_width" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_zoom" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:select_mode" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:select_activation" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:select_collision_energy" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_isolation_window_width" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_polarity" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:blackorwhitelist:file" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:blackorwhitelist:similarity_threshold" type="xsd:double" value="-1.0"/>
+				<userParam name="parameter: spectra:blackorwhitelist:rt" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: spectra:blackorwhitelist:mz" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: spectra:blackorwhitelist:use_ppm_tolerance" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:blackorwhitelist:blacklist" type="xsd:string" value="true"/>
+				<userParam name="parameter: feature:q" type="xsd:string" value=":"/>
+				<userParam name="parameter: consensus:map" type="xsd:string" value="[]"/>
+				<userParam name="parameter: consensus:map_and" type="xsd:string" value="false"/>
+				<userParam name="parameter: consensus:blackorwhitelist:blacklist" type="xsd:string" value="true"/>
+				<userParam name="parameter: consensus:blackorwhitelist:file" type="xsd:string" value=""/>
+				<userParam name="parameter: consensus:blackorwhitelist:maps" type="xsd:string" value="[]"/>
+				<userParam name="parameter: consensus:blackorwhitelist:rt" type="xsd:double" value="60.0"/>
+				<userParam name="parameter: consensus:blackorwhitelist:mz" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: consensus:blackorwhitelist:use_ppm_tolerance" type="xsd:string" value="false"/>
+				<userParam name="parameter: f_and_c:charge" type="xsd:string" value=":"/>
+				<userParam name="parameter: f_and_c:size" type="xsd:string" value=":"/>
+				<userParam name="parameter: f_and_c:remove_meta" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:remove_clashes" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:keep_best_score_id" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:sequences_whitelist" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:sequence_comparison_method" type="xsd:string" value="substring"/>
+				<userParam name="parameter: id:accessions_whitelist" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:remove_annotated_features" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:remove_unannotated_features" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:remove_unassigned_ids" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:blacklist" type="xsd:string" value=""/>
+				<userParam name="parameter: id:rt" type="xsd:double" value="0.1"/>
+				<userParam name="parameter: id:mz" type="xsd:double" value="1.0e-03"/>
+				<userParam name="parameter: id:blacklist_imperfect" type="xsd:string" value="false"/>
+				<userParam name="parameter: algorithm:SignalToNoise:max_intensity" type="xsd:integer" value="-1"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_max_stdev_factor" type="xsd:double" value="3.0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_max_percentile" type="xsd:integer" value="95"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_mode" type="xsd:integer" value="0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:win_len" type="xsd:double" value="200.0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:bin_count" type="xsd:integer" value="30"/>
+				<userParam name="parameter: algorithm:SignalToNoise:min_required_elements" type="xsd:integer" value="10"/>
+				<userParam name="parameter: algorithm:SignalToNoise:noise_for_empty_window" type="xsd:double" value="1.0e20"/>
+				<userParam name="parameter: algorithm:SignalToNoise:write_log_messages" type="xsd:string" value="true"/>
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" startTimeStamp="2020-07-29T16:58:09" defaultSourceFileRef="sf_ru_0">
+		<userParam name="mzml_id" type="xsd:string" value="Leupeptin10_3"/>
+		<spectrumList count="1052" defaultDataProcessingRef="dp_sp_0">
+			<spectrum id="controllerType=0 controllerNumber=1 scan=795" index="0" defaultArrayLength="1" dataProcessingRef="dp_sp_0">
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+				<precursorList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3507269e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="214.049723647" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3489881e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.098370875e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.533332824707003" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="995.794250488280909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="237.215857487" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="4.053422e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="487.335510253906023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.3071885e07" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="258.147567887" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="20.582000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="207.985199999999992"/>
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+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<binary>mDm7Rc/YBUUQCbpETXiBRv3jFUdp0mNF9muVRYge5UQgnnVFr0rZRGTK6kTPQrFEoCnSRJ6TlkUtkTJFEjjMRJF2y0Tt2ZZG5He2RlUM4UT1/OtEOu7aRAoMI0USMN9E6ukKRaR4LEXXA7NEsdLLRPjXBUXdpkhFIBtnRTNFgkWpBplF5wJERSL/oEfg79REJ6pdRoEJs0QiCrZFSo21RQqhaUVItt1E5gvtRB8pnkWETlxF4nYLRUD7CUW3IslEYARRRbE68EQvfA5F+QCdRJJ8sESoTT9GJ4msRB43AUVfWLhEbFbtRGuY50RJoDdFGRo5Roe35UQRPNVEmpHNRB7u1URk7rxExJ4dRX2ULkVnECJFJcLuRMzOuURedPBGigHVRBXVXEWkfXlF8icRRsAWvUQpje5Gl43HRMap3kQFmb5EEBvXRH2MAUUpWA5FMsbDRMBGNEXdSQ1HMkavRZZAqkQ83V5FyHsLRslKhkUT0chE011+R1bBzkTtbShFeaVARqjHakWfT7tEzRO5RdMcC0X15a1E1smiRNCoaUWESAxFtAe3RFRbgUaYKq5E5KiDSDvdlEWUYwRFcigSRe6M70b0sPBEUwXXRKk0mkT0JoJGKuAIRvcg+ETdtupE7iYFRXXSRkWOhChFnDltRmL/GUWN4R1FBU3XRJgEvkTCuQNF3QYfRcSduUVf8+NEMRuERZOIGUWwrVpHqvMORUWRwkXnBtpEy1ETRU1gv0V3sgNGPyh8RTkSK0V9/glFS0OqRATWgUVxUA1HwxeoRaZrWEVVtZNFR3S8RThf10TyqYBFTMCjRfDNIUVpZz5GYP2TRQLRLkWXuNNEUEIuRTnwKUWYL+lFAmEFRZj2xEVkaBxFK7kQRWBbGEWFRZtFICk0RZYFzER1BMVE+hTFRBLNzUQGa11FC2ylRdFpOEV1r7VEN+LuRc/2pUUzXq9FOG2mRexbqkRbhEVFDXxYRSKH5EWwnl1GkbmuRROcu0RJ10NF/3InRXmSCUbcKxJFfVv3RR0kE0asFmBFy66MRUWNwkRAUbFENsWfRsqSOUWBSfFEv9T9RF/2AkXrnfdEswTMRTeafEbt6LhEtFODRRIJIUVVpHlHpjbbRBRO/EVtvfJFm0aERYYVr0TFQqlE9xnbRHz9yERxVMdEdGC5RJkfnEWRzw9F9fo4Rh7beEVtuHRF7lxIRTCq/kRx1cFE560ARW8pD0UIdO1EcRw+RfGquUSOtL1FZnqRRf6xJUVipiNFrH5ORVfKBEbSQNBEc4TwRFBSA0Z2Ba1EOkedRVxfw0TP0PlEizC4RE1GgkWEghFFr+sRRbidIUWLER9Fbo6yRH8tUUaYHltGg7LHRLd5XEXHVQhGt9gERRnbTkYngy9FIJBURQ3Lv0SQq9xE0d5jRUEzAEc3XRFGbzzSRXSG5UVGfn5FJCDXRPv/5EXRnghFpWYYRtV/M0UqH25GEgfFRNblHUX5lQ9Fzz4nRXn2TUUN8GRGfsIURpwlqkRteANFO6i9RWKlBEUDbapEPcbGRHHMtkVqLJVFKYLqRih27UToOxhFdzP1RFl6C0UZxKxEDe7DRHja30W68vdEn09KRVQ5ZUW494JFDxDfRCGyBUWmYB5F4stARW0uskTl2BVFVYWrRMbocEVATOZEck3wRAqhykTa/gxF16qCRVMyx0QWdnZFEmdIRWMDmUXfyOFEJj7NRD4iKkbD8AJG14fVRLzmukbSCrJFcM7FRE7GPkUrlQdFuZgARkTshUbdVl5F+2/7RJiqkEXnSglFcpeVRX82GEX0igNG86XnRJvlz0bm3OFEZ65GRqPnh0XqpONFOKLlRB9txUSGjFVFW+tTRUzix0R4p7lE+lW9RNcfTEW24LxEFhdHRSb40ERfz9BEuD7KRBcoTEXx06dFPUOXRbTIOEVe9lpFM2+XRhWEfUbDTS5FfIk9RY/CR0UQaapFIS3MRFAL6ESnXpFFZvTLRif7mEUCCqNFPznkRA4EC0XHr4ZFts0OR/83TUVCzSxF7OLcRLXPvEWBos9E9wwVR48H1kTZEcRErvIeRl2JwEQ2qxRFr9NGRnLaKUWj9gZFvgGcReVajUXcf4ZGN954Rca+x0RFTblEs2sgRVAQE0VAhOdFbrzJREKMFkXKmZtFG2BNRUyz9kRffstFKLpARWuG2EQMWwJFe6/zRHIlokVZe+tGX/HqRa7cxEWwLhNF3jXDRXXrAEZW4vxE2UsKRS0Gn0VB8RFFC2HKRBbfzkQliTxFySFjRX1O3kTSggNFnLvbRac/80SDfcBEUf0CRTOVCEY9hrRF0s7tRLGLJkUSH/BEhRgTRRKHQUU+klhFt36UR1nYEEX+kSFFEMKLRkN4FkUbeMhEGXEcRfi3BUUxvRNFU3a/RGFDAUan+wRGCxXuRIFmHkUy/M5EPlcuRWttDEU8a/FEwisxRSrBH0Uol29FgcHfRLqb50SFJapFNWjLRAtqs0XNLvNE+BkFRR/bDkajrwJFfVXoRPZA1ESbsRRFv70oRW+O6ER5cQ9FYWflRIPX10Re9aJF+3DcRNJojUVXRCJFV8XlRKWN5kWNfE9Fia1RRnl/40XQriBFptEdRX8S/0UE/bpE4UhwRo0fMUVSWghFcRZQRfjUn0VwgAJFszgZRQYSKEWM2upFnPCFRSB+M0X7SSZFs1IxRRYPXEabqbhFIwMlRY1RC0WWh4xFhd4eRYLMikXpxmVI0GszRhqMjkU7XCJFSlVXRXBOOEe1nZRFxlmVRffTu0U6geVF0uFZRZB37UT8D5xFOpkKRS6op0VuOFZFSucyRcgfF0VqMb5GpIE6RhKuCEW1I/5EoToGRSc6/kQB79hEwUcIRSdcMkfRus1Gl66FRYHF7kWsZMJFz95yR0MPB0UXApVF1VkwRn8450TyXBpF71vWRKLrCUVn/DxFyuPVRGTuhEW1qgZFtKocRYgISkUp2x1GfWrIRF7txkSf2phFlXwURZ/AyEVDPyhF8gLLRVWwKUW+LENFuOE/RuVOAkaiIUZFKSOpRbvx40RQZSFFLYr8RJbi+0RQ+uBELsv7RNY0+0TAPR9FHLRXRfcKNkX9/s9FS5oRRa8rGUUGlOpE9WZERRdPCUUp7ddEoAfMRPSd7kWGgbRFU4zCREsB9ERzNARFO56dRYgBvEUiCUVFg4IMRa2mM0WysRxFMGhvRgcxzUSWruNEdXqpRXZNyUQyZaBFVflVRReAHUXSwedEbd3WRIXQEUWPXRVF2g7mRUfuHEZCsgFFGFXDRNKfC0WN3mBFOje4RFYi6ES1EwRF87LcREK8DEX+79VECx20RaqUA0VhaAdFJxjfRX674ET/oEdFzS4cRYTiAEW23s5E1rGVRcKVPUV2ziRGPznvRAAB20TOEldFy++JRed16kX3ouBE0BAtRRjWIkXUjfNEANi9ROtEVEWeE71FfXTFRL/GF0eQ5VhGHHfzRBaTFUWe/NZEtF25RZfowUT1QjRFxZXhROf4EkU2qhRFaxn/RK4IT0XCTRlF6boTRV0k60TsZxtFXVQbRR3y8ERJcfxEI1yhRYma4EQedFVFphwURVCG2ETDhwJFmUnhREVZrEaferFFoIzjRN/1DEXCKvlEu1oSRU7p1UTKXg1FvYF0ReFdQEX80stEYJQ2RTaBTEWE9S5FSR8nRZ0g5ERcOQxFEJqXRXCDtEX34BNFXDI9Reqww0TksMhEzFHzRDOqAkWs+IlF0abeRBU92USgzRdFqIM1RXU8X0XOzABFuf4HRZTToUXOdL9FtZo0RYVfA0WtCzhFNPczRf1q/ETAZAhFNLhXRTNDZ0UG5wBFEORTRYmbBkXag+dE5VYERZb3HUUeeiVFMJ2+RXP4+UQOHSpFtYAMRUWLJ0Vpbu9EPpj4RK6SEEUavh1FBV4oRYavBUWrXR9FXLLuRJNoBUUjAVZF+XU/RZ7EoEVVSU5FpWkRRRafM0XYqi1FIo0fRaNmgkXiXg9FrgOsRZHpJkXAB9lE5amyRZo5E0X0VwdFbg8vRTkxIEX5lB5FJjdDRVQBDEVz211FWKskRYd4oUVKzPpE6O7qRAG060RkOCRF+CvfRBdgSkU9pJRFdyTyRK96sUWxxQdF6JQgRUBf30TRfxpF6uUBRVC3RUVbPOVEqK4UReurk0XyY0lF1AnFRTRUlEVTlhFF74XrREVjA0VyfBZFxuL7RFmQM0WRkwVFAzksRWldhEXNYTZFzj0eRZcTSEW6KwVFHI5LRaI5/UTYfjZFkEDnRUhzMEU8ViVFi1INRfFmREU02QhFwhg0RT7uKkXw1DVF+1/VRA==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1548" index="541" defaultArrayLength="810">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3142261e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="8.808315e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012954711914006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="998.248352050781023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="380.593719216" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="8640">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1578" index="556" defaultArrayLength="1084">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="2.150202e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.08486375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.245239257812997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.891418457031023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="387.925747728" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="33.121000000000002" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11564">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6384">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="8128">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="2" />
+				<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.152645e05"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="138.03401184082" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.847577734375e04" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="75.602500915527301" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="203.292098999023011" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 148.0185@hcd30.00 [75.0000-208.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="391.74298856" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="148.018499999999989"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1588">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="148.018508911133" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="148.018508911133" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAA4FhpaUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>UQgPRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1596" index="568" defaultArrayLength="14">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="2" />
+				<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="2.42877953125e05"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="173.4404296875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.103138671875e04" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="79.032363891601605" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="1261.01440429688023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 840.1567@hcd15.00 [75.0000-1691.0000]"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="15072">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1608">
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						</scanWindowList>
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+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1633">
+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="173.128448486328" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
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+					</precursor>
+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+					<scan >
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+							</scanWindow>
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+					</scan>
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1648" index="601" defaultArrayLength="1116">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5619194e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.96384375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012939453125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.474792480468977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="404.723884848" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11904">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1678" index="617" defaultArrayLength="923">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3881682e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.31937875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.289184570312997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.940673828125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="412.070628848" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="9848">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="279.093399999999974"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="290" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1683">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="279.093414306641" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093414306641" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="24">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoCdCaUAAAABg0mFrQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>l46BQ45ytEY=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1693" index="627" defaultArrayLength="1114">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4349591e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.085258125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.956802368164006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="998.037231445312841" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="415.711600256" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11884">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6192">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.915222167968977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="426.641064848" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="427.888538736" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=1748" index="657" defaultArrayLength="1059">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4005507e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.448455e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.024513244629006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.470336914062955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="429.088782" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="400.779200000000003"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="812" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1753">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="400.779205322266" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="400.779205322266" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="2" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="120">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="60">
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>r18KRe9jDEU+tx1Fsy4eRcjTgEVAwxZFsSyPRpTmvUWLiDlFVZWlRiTHFkY=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1763" index="666" defaultArrayLength="1045">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3965352e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.41742375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.06729888916" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="998.377380371093977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="432.692974928" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11148">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1773" index="670" defaultArrayLength="1008">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3778102e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.933155625e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.105049133300994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.888366699218977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="435.096808496" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="10752">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093383789063" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="32">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAA4NJha0AAAAAgyw9wQAAAAAApHXJA</binary>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1798" index="686" defaultArrayLength="953">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4214805e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+							</scanWindow>
+						</scanWindowList>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4716">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=1913" index="748" defaultArrayLength="997">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3454081e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.428671875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.011795043945" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="998.399719238280909" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="469.28044488" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=1968" index="775" defaultArrayLength="998">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4064806e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.968570625e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.213844299315994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.464538574218977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="483.012264096" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4552676e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.882085e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012954711914006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.92041015625" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="487.980057424" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="228.195816040039" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="32">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAgG5lakAAAADARYZsQAAAAOBth2xA</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="16">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>4HWNRUPQfEXsETFG</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2023" index="809" defaultArrayLength="1100">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3857252e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.81117125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.075546264647997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.182434082031023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="496.487916688" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11736">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 250.1778@hcd30.00 [75.0000-261.0000]"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="250.177799999999991"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2018">
+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
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+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
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+			</spectrum>
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 113.9637@hcd45.00 [75.0000-208.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="113.963700000000003"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2028">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="113.963653564453" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="113.963653564453" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+					</binaryDataArray>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2038" index="817" defaultArrayLength="1130">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+					<scan >
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+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.046119689940994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.974243164062955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="501.442238096" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=2048" index="821" defaultArrayLength="1012">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4591858e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="279.093383789063012" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.62376e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.203971862792997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.102722167968977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="502.687219856" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2043">
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+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="139.987899780273" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
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+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
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+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4103913e07"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
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+						</scanWindowList>
+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="224.128099999999989"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 427.3030@hcd30.00 [75.0000-438.0000]"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6300">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="371.315899999999999"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="382" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2088">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="371.315887451172" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="371.315887451172" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAA4MIlbkAAAACA0V9uQAAAAGBTb3FAAAAAQFlddEAAAAAg7M51QA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>sXK6RQ5cL0Xt+ChFLR1ERSpYOEU=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2098" index="849" defaultArrayLength="1086">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4184501e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.051483125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.092300415039006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.839111328125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="515.038055664" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11584">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="516.239620512" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="47.289999999999999" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12332">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="279.093399999999974"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="290" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2103">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="279.093383789063" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093383789063" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="44">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoH0haUAAAACg0mFrQAAAAGBpmmxAAAAAABBVbUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="24">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>nB+lRXr9m0fRqQ1FwO4JRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2113" index="858" defaultArrayLength="1070">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3905327e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.905821875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012939453125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.694458007812955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="518.729966336" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11416">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3694302e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.588715e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.956726074219006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="998.99560546875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="521.135707952" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="48.168999999999997" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=2128" index="864" defaultArrayLength="1184">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.45104e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.53365125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.01286315918" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.831481933593977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="522.371570752" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6316">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
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+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="344.369354248046989" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 371.3159@hcd15.00 [75.0000-382.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="524.53533008" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="371.315899999999999"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="382" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2128">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="371.31591796875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="371.31591796875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="32">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAIMMlbkAAAADgCDNwQAAAAODohXVA</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="16">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>G4EyRZlUfUVsaCJF</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2138" index="871" defaultArrayLength="1150">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.41171e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.881571875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.011268615722997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.898681640625" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="524.82351736" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12268">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="528.138044864" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="427.303099999999972"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="438" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2143">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="427.303100585938" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="427.303100585938" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="96">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="48">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>L9MHRVVBVEU5IRFFl9sWRaPjD0XoUhJGwHnrRiIZJEUXUsZF</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2153" index="882" defaultArrayLength="1121">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3922101e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.524661875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.722312927245994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.610290527343977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="528.470942593" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11960">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6520">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="233.128399999999999"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="244" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2173">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="233.128433227539" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="233.128433227539" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAgBQjaUAAAACARANrQAAAACAVJG1AAAAA4PvmbUAAAADAV2luQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>4X8VRc+wzEXkK6BFMSQQRakwBEU=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2183" index="904" defaultArrayLength="1035">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3809839e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.402625625e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.266784667969006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.943969726562955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="535.673131471" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11040">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="290" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2183">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="279.093383789063" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093383789063" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="44">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoIAhaUAAAAAgKlFqQAAAAMDRYWtAAAAAQKibbkA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="24">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>aQAlRZRmJ0XiO09Hac/+RA==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2193" index="910" defaultArrayLength="1079">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.369805e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.80689375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.008338928222997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.802917480468977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="538.117215087" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11512">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="148.018499999999989"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2188">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="148.018524169922" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="148.018524169922" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYN0waUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>KtsMRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2198" index="914" defaultArrayLength="1031">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3751127e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.688446875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.435241699219006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.441467285156023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="539.357684431" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 427.3030@hcd30.00 [75.0000-438.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="427.302999999999997"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2193">
+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="427.303009033203" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
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+				<scanList count="1">
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+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=2223">
+						<isolationWindow>
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+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="233.128479003906" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
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+							</scanWindow>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2238" index="934" defaultArrayLength="1048">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3053249e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.914343125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.96216583252" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.859802246093977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="549.223201151" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11180">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</scanWindowList>
+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2268" index="949" defaultArrayLength="934">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.2106993e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.572114375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.371559143065994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.891418457031023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="556.653790527" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="9964">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+					<scan >
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+						<scanWindowList count="1">
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
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+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="120">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="60">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2293" index="968" defaultArrayLength="1007">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.2721271e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.68560375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.033462524414006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.67041015625" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="562.656987679" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2318" index="979" defaultArrayLength="877">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.178755e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.828711875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.983253479004006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.856872558593864" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="568.786886639" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="9356">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2408" index="1033" defaultArrayLength="787">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.1419761e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.51109625e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.006759643555" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.291870117187955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="590.748338655" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="8396">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+				<cvParam cvRef="MS" accession="MS:1000628" name="basepeak chromatogram" />
+					<precursor>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000044" name="dissociation method" />
+						</activation>
+					</precursor>
+					<product>
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="0" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+					</product>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17624">
+						<cvParam cvRef="MS" accession="MS:1000595" name="time array" unitAccession="UO:0000010" unitName="second" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+	</index>
+	<index name="chromatogram">
+		<offset idRef="BasePeak_0">8370240</offset>
+	</index>
+</indexList>
+<indexListOffset>8398090</indexListOffset>
+<fileChecksum>0</fileChecksum>
+</indexedmzML>
\ No newline at end of file
diff --git a/docs/data/sample2.mzML b/docs/data/sample2.mzML
new file mode 100644
index 00000000..444c3b92
--- /dev/null
+++ b/docs/data/sample2.mzML
@@ -0,0 +1,51378 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<indexedmzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0.xsd" accession="" version="1.1.0">
+	<cvList count="5">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" URI="http://psidev.cvs.sourceforge.net/*checkout*/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo"/>
+		<cv id="UO" fullName="Unit Ontology" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
+		<cv id="BTO" fullName="BrendaTissue545" version="unknown" URI="http://www.brenda-enzymes.info/ontology/tissue/tree/update/update_files/BrendaTissueOBO"/>
+		<cv id="GO" fullName="Gene Ontology - Slim Versions" version="unknown" URI="http://www.geneontology.org/GO_slims/goslim_goa.obo"/>
+		<cv id="PATO" fullName="Quality ontology" version="unknown" URI="http://obo.cvs.sourceforge.net/*checkout*/obo/obo/ontology/phenotype/quality.obo"/>
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+			<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+		</fileContent>
+		<sourceFileList count="1">
+			<sourceFile id="sf_ru_0" name="TOPPView_20220613_131300_a2_19450_11_out" location="file:///tmp">
+				<cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="bb909955c597254ce7c474285fbf2e1217ce8f97" />
+				<cvParam cvRef="MS" accession="MS:1000584" name="mzML format" />
+				<cvParam cvRef="MS" accession="MS:1000777" name="spectrum identifier nativeID format" />
+			</sourceFile>
+		</sourceFileList>
+	</fileDescription>
+	<sampleList count="1">
+		<sample id="sa_0" name="">
+			<cvParam cvRef="MS" accession="MS:1000004" name="sample mass" value="0" unitAccession="UO:0000021" unitName="gram" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000005" name="sample volume" value="0" unitAccession="UO:0000098" unitName="milliliter" unitCvRef="UO" />
+			<cvParam cvRef="MS" accession="MS:1000006" name="sample concentration" value="0" unitAccession="UO:0000175" unitName="gram per liter" unitCvRef="UO" />
+		</sample>
+	</sampleList>
+	<softwareList count="5">
+		<software id="so_in_0" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_default" version="" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+		<software id="so_dp_sp_0_pm_0" version="1.3.4" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="ThermoRawFileParser" />
+		</software>
+		<software id="so_dp_sp_0_pm_1" version="1.3.4" >
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="ThermoRawFileParser" />
+		</software>
+		<software id="so_dp_sp_0_pm_2" version="2.6.0-pre-exported-20220210" >
+			<cvParam cvRef="MS" accession="MS:1000757" name="FileFilter" />
+		</software>
+	</softwareList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="ic_0">
+			<cvParam cvRef="MS" accession="MS:1000031" name="instrument model" />
+			<cvParam cvRef="MS" accession="MS:1000529" name="instrument serial number" value="FSN30103"/>
+			<componentList count="3">
+				<source order="1">
+					<cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" />
+				</source>
+				<analyzer order="2">
+					<cvParam cvRef="MS" accession="MS:1000014" name="accuracy" value="0" unitAccession="UO:0000169" unitName="parts per million" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000022" name="TOF Total Path Length" value="0" unitAccession="UO:0000008" unitName="meter" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000024" name="final MS exponent" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000025" name="magnetic field strength" value="0" unitAccession="UO:0000228" unitName="tesla" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000079" name="fourier transform ion cyclotron resonance mass spectrometer" />
+				</analyzer>
+				<detector order="3">
+					<cvParam cvRef="MS" accession="MS:1000028" name="detector resolution" value="0" />
+					<cvParam cvRef="MS" accession="MS:1000029" name="sampling frequency" value="0" unitAccession="UO:0000106" unitName="hertz" unitCvRef="UO" />
+					<cvParam cvRef="MS" accession="MS:1000624" name="inductive detector" />
+				</detector>
+			</componentList>
+			<softwareRef ref="so_in_0" />
+		</instrumentConfiguration>
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="dp_sp_0">
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_0">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_1">
+				<cvParam cvRef="MS" accession="MS:1000035" name="peak picking" />
+			</processingMethod>
+			<processingMethod order="0" softwareRef="so_dp_sp_0_pm_2">
+				<cvParam cvRef="MS" accession="MS:1001486" name="data filtering" />
+				<cvParam cvRef="MS" accession="MS:1000747" name="completion time" value="2022-06-13+13:13" />
+				<userParam name="parameter: in" type="xsd:string" value="/tmp/TOPPView_20220613_131300_a2_19450_11_in"/>
+				<userParam name="parameter: in_type" type="xsd:string" value=""/>
+				<userParam name="parameter: out" type="xsd:string" value="/tmp/TOPPView_20220613_131300_a2_19450_11_out"/>
+				<userParam name="parameter: out_type" type="xsd:string" value=""/>
+				<userParam name="parameter: rt" type="xsd:string" value="200:600"/>
+				<userParam name="parameter: mz" type="xsd:string" value="200:800"/>
+				<userParam name="parameter: int" type="xsd:string" value=":"/>
+				<userParam name="parameter: sort" type="xsd:string" value="false"/>
+				<userParam name="parameter: log" type="xsd:string" value=""/>
+				<userParam name="parameter: debug" type="xsd:integer" value="0"/>
+				<userParam name="parameter: threads" type="xsd:integer" value="1"/>
+				<userParam name="parameter: no_progress" type="xsd:string" value="true"/>
+				<userParam name="parameter: force" type="xsd:string" value="false"/>
+				<userParam name="parameter: test" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:sn" type="xsd:double" value="0.0"/>
+				<userParam name="parameter: peak_options:rm_pc_charge" type="xsd:string" value="[]"/>
+				<userParam name="parameter: peak_options:pc_mz_range" type="xsd:string" value=":"/>
+				<userParam name="parameter: peak_options:pc_mz_list" type="xsd:string" value="[]"/>
+				<userParam name="parameter: peak_options:level" type="xsd:string" value="[1, 2, 3]"/>
+				<userParam name="parameter: peak_options:sort_peaks" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:no_chromatograms" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:remove_chromatograms" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:remove_empty" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:mz_precision" type="xsd:string" value="64"/>
+				<userParam name="parameter: peak_options:int_precision" type="xsd:string" value="32"/>
+				<userParam name="parameter: peak_options:indexed_file" type="xsd:string" value="true"/>
+				<userParam name="parameter: peak_options:zlib_compression" type="xsd:string" value="false"/>
+				<userParam name="parameter: peak_options:numpress:masstime" type="xsd:string" value="none"/>
+				<userParam name="parameter: peak_options:numpress:lossy_mass_accuracy" type="xsd:double" value="-1.0"/>
+				<userParam name="parameter: peak_options:numpress:intensity" type="xsd:string" value="none"/>
+				<userParam name="parameter: peak_options:numpress:float_da" type="xsd:string" value="none"/>
+				<userParam name="parameter: spectra:remove_zoom" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:remove_mode" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:remove_activation" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:remove_collision_energy" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:remove_isolation_window_width" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_zoom" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:select_mode" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:select_activation" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:select_collision_energy" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_isolation_window_width" type="xsd:string" value=":"/>
+				<userParam name="parameter: spectra:select_polarity" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:blackorwhitelist:file" type="xsd:string" value=""/>
+				<userParam name="parameter: spectra:blackorwhitelist:similarity_threshold" type="xsd:double" value="-1.0"/>
+				<userParam name="parameter: spectra:blackorwhitelist:rt" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: spectra:blackorwhitelist:mz" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: spectra:blackorwhitelist:use_ppm_tolerance" type="xsd:string" value="false"/>
+				<userParam name="parameter: spectra:blackorwhitelist:blacklist" type="xsd:string" value="true"/>
+				<userParam name="parameter: feature:q" type="xsd:string" value=":"/>
+				<userParam name="parameter: consensus:map" type="xsd:string" value="[]"/>
+				<userParam name="parameter: consensus:map_and" type="xsd:string" value="false"/>
+				<userParam name="parameter: consensus:blackorwhitelist:blacklist" type="xsd:string" value="true"/>
+				<userParam name="parameter: consensus:blackorwhitelist:file" type="xsd:string" value=""/>
+				<userParam name="parameter: consensus:blackorwhitelist:maps" type="xsd:string" value="[]"/>
+				<userParam name="parameter: consensus:blackorwhitelist:rt" type="xsd:double" value="60.0"/>
+				<userParam name="parameter: consensus:blackorwhitelist:mz" type="xsd:double" value="0.01"/>
+				<userParam name="parameter: consensus:blackorwhitelist:use_ppm_tolerance" type="xsd:string" value="false"/>
+				<userParam name="parameter: f_and_c:charge" type="xsd:string" value=":"/>
+				<userParam name="parameter: f_and_c:size" type="xsd:string" value=":"/>
+				<userParam name="parameter: f_and_c:remove_meta" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:remove_clashes" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:keep_best_score_id" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:sequences_whitelist" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:sequence_comparison_method" type="xsd:string" value="substring"/>
+				<userParam name="parameter: id:accessions_whitelist" type="xsd:string" value="[]"/>
+				<userParam name="parameter: id:remove_annotated_features" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:remove_unannotated_features" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:remove_unassigned_ids" type="xsd:string" value="false"/>
+				<userParam name="parameter: id:blacklist" type="xsd:string" value=""/>
+				<userParam name="parameter: id:rt" type="xsd:double" value="0.1"/>
+				<userParam name="parameter: id:mz" type="xsd:double" value="1.0e-03"/>
+				<userParam name="parameter: id:blacklist_imperfect" type="xsd:string" value="false"/>
+				<userParam name="parameter: algorithm:SignalToNoise:max_intensity" type="xsd:integer" value="-1"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_max_stdev_factor" type="xsd:double" value="3.0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_max_percentile" type="xsd:integer" value="95"/>
+				<userParam name="parameter: algorithm:SignalToNoise:auto_mode" type="xsd:integer" value="0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:win_len" type="xsd:double" value="200.0"/>
+				<userParam name="parameter: algorithm:SignalToNoise:bin_count" type="xsd:integer" value="30"/>
+				<userParam name="parameter: algorithm:SignalToNoise:min_required_elements" type="xsd:integer" value="10"/>
+				<userParam name="parameter: algorithm:SignalToNoise:noise_for_empty_window" type="xsd:double" value="1.0e20"/>
+				<userParam name="parameter: algorithm:SignalToNoise:write_log_messages" type="xsd:string" value="true"/>
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run id="ru_0" defaultInstrumentConfigurationRef="ic_0" sampleRef="sa_0" startTimeStamp="2020-07-29T16:39:39" defaultSourceFileRef="sf_ru_0">
+		<userParam name="mzml_id" type="xsd:string" value="Standard_pentamycin"/>
+		<spectrumList count="963" defaultDataProcessingRef="dp_sp_0">
+			<spectrum id="controllerType=0 controllerNumber=1 scan=797" index="0" defaultArrayLength="698" dataProcessingRef="dp_sp_0">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3292876e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.174919375e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.466186523437997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="990.389282226562955" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="200.24904344" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="7448">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+					<scan >
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+							</scanWindow>
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.324717e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="322.222123247" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1307">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="753.391174316406" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="753.391174316406" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAAP6sbkAAAACAk2ByQAAAAOB0yoBAAAAAQKAqhEAAAACgAoKFQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>CsAJRXqCCUU3oxtFJk6ARePQHUU=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1317" index="290" defaultArrayLength="1060">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3684299e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.031209875e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.05549621582" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="997.705200195312841" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="327.092536928" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11308">
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+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1322">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="137.987487792969" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="137.987487792969" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAIBAaaUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>d7kNRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1332" index="300" defaultArrayLength="1055">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.388732e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="9.549093125000001e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.931564331055" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="991.587158203125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="330.750102096" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11256">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="207.985244750977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
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+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+					</binaryDataArray>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1342" index="308" defaultArrayLength="995">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3726221e07"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="703.390800000000013"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="714" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1342">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="703.390808105469" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="703.390808105469" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="96">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="48">
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1352" index="315" defaultArrayLength="1026">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3366566e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="9.489665e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012954711914006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="10944">
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="339.89105392" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="727.388599999999997"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="738" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1362">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="727.388610839844" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="727.388610839844" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="76">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAQPclbUAAAACAbjtxQAAAAGDqP3RAAAAAoO37d0AAAACA3597QAAAAIDMt31AAAAAIBHbg0A=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="40">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1372" index="328" defaultArrayLength="1064">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4042291e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="9.165488125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.075630187987997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="994.374328613281023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="340.225623936" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11352">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1382" index="332" defaultArrayLength="1012">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3579272e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="9.536738124999999e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.427307128905994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.7685546875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="342.649068432" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1377">
+						<isolationWindow>
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+						</isolationWindow>
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+							<selectedIon>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+						<activation>
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3543536e07"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+							</scanWindow>
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+					</scan>
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4999525e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="186.221633911133011" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="347.594762" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+							</scanWindow>
+						</scanWindowList>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="40.008000000000003" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1417" index="353" defaultArrayLength="895">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.9922592e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="186.221649169921989" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="3.6857985e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.040512084960994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.935607910156023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="351.202684912" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="48.094000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="9548">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4776">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="233.12841796875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoGzTakAAAACARANrQAAAAIDx32xAAAAAQB4kbUAAAAAAdGVtQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1442" index="370" defaultArrayLength="987">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.6220977e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="8.066700624999999e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012969970702997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="357.203872448" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1452">
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="233.128433227539" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
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+					</precursor>
+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
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+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4843835e07"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="727.388500000000022"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1517">
+						<isolationWindow>
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+						</isolationWindow>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
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+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="379.114311008" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
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+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="112.34366607666" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="208.535186767578011" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 198.0009@hcd60.00 [75.0000-209.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="198.000900000000001"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="209" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1532">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="198.000930786133" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="198.000930786133" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="60.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="24">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAQKhoaUAAAABAIBFqQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="12">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1542" index="433" defaultArrayLength="1045">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.4661372e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11148">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6048">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5129935e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="8.334544375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.767929077147997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.512145996093977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="385.269469952" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="46.094000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="2" />
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+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="165.054641723633011" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="5.5900875e04" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="224.128099999999989"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+						<userParam name="MS:1000927" type="xsd:double" value="25.001000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<binary>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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1577" index="452" defaultArrayLength="1601">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="4.0331516e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="5.1527984375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.027656555175994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.679626464843977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="390.066150752" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="21.873999999999999" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="17080">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="2" />
+				<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="5.2418265625e04"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="129.069641113280994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="3112.490966796880002" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="87.047706604003906" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="616.806396484375" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 651.3749@hcd30.00 [75.0000-662.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="390.125073792" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="651.374900000000025"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="662" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1572">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="651.374877929688" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="651.374877929688" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
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+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAA4PUJcEAAAABgHSZxQAAAAEBnYnlAAAAAoDAjekAAAACAc0aDQA==</binary>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<binary>RYILRfQiKUVj0yVFOtADRRLqL0U=</binary>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1580" index="454" defaultArrayLength="5">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6632">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+				<scanList count="1">
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="687.396100000000047"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4736">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000580" name="MSn spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="4.944971875e04"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="173.096206665039006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.10097890625e04" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="89.547195434570298" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="231.137649536133011" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 231.1380@hcd15.00 [75.0000-242.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="231.138000000000005"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="242" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1612">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="231.137954711914" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="231.137954711914" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoGfkbEA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>NYXCRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1622" index="485" defaultArrayLength="1287">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.9138008e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.838094375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="13728">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1622">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="113.963668823242" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="113.963668823242" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAgMMeaUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>9zMCRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1632" index="493" defaultArrayLength="1192">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.7750496e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.7918275e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.425247192382997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.434997558593864" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="403.107321808" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12716">
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+						<userParam name="MS:1000927" type="xsd:double" value="37.003" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 217.1335@hcd45.00 [75.0000-228.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="407.66044384" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="217.133499999999998"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="228" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1642">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="217.133514404297" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="217.133514404297" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="24">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAgKUQaUAAAACgyjlrQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>82sDRZ38FEU=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1652" index="506" defaultArrayLength="1076">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5468562e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.79061875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="101.32918548584" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.699035644531023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="407.993142336" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11480">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<userParam name="MS:1000927" type="xsd:double" value="48.079000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
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+							<scanWindow>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</scanWindowList>
+					</scan>
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1662" index="510" defaultArrayLength="1024">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5325064e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.152758125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.083618164062997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.603637695312841" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="410.441863392" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="10924">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<isolationWindow>
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+						</isolationWindow>
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+							<selectedIon>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5789244e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+						<userParam name="MS:1000927" type="xsd:double" value="42.143000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1677">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="207.985244750977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="207.985244750977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="24">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYIj/aUAAAADAQQRqQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="12">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>ZxlURvb/GUY=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1687" index="526" defaultArrayLength="1253">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5811282e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.86229375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012977600097997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.927429199218977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="416.489767472" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="13368">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6684">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
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+							<scanWindow>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="3.89001796875e04" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="207.783279418945" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 198.0009@hcd45.00 [75.0000-209.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="198.000900000000001"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="209" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1697">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="198.000915527344" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="198.000915527344" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYED1aUAAAACgEPlpQA==</binary>
+					</binaryDataArray>
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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1707" index="539" defaultArrayLength="1125">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="12000">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<userParam name="MS:1000927" type="xsd:double" value="40.305999999999997" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="257.967681884766" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYGHoaUAAAADA8udqQAAAAKB0Xm1AAAAAoOiZb0AAAAAAeh9wQA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>stoRRXNMA0Ug2CVHUr79RJwHJEU=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1732" index="552" defaultArrayLength="1084">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.9802764e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="687.396179199218977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="1.155392375e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.232925415039006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.960205078125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="427.35612312" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="46.212000000000003" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11564">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="5788">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="430.705477312" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="64.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="693.382600000000025"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="704" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1737">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="693.382629394531" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							<cvParam cvRef="MS" accession="MS:1000829" name="isolation window upper offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="693.382629394531" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="56">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYIdTcEAAAABA+WZwQAAAAKCJIXVAAAAAQMZodkAAAADA8np/QA==</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="28">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>eIgiRXf7DEUC4hFFFPQpRUfTF0U=</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1747" index="562" defaultArrayLength="1116">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.5730644e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.178471875e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="102.012969970702997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.890686035156023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="431.039804656" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="49.469000000000001" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11904">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 679.3674@hcd45.00 [75.0000-690.0000]"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="679.367399999999975"/>
+						<scanWindowList count="1">
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+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1742">
+						<isolationWindow>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
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+							</scanWindow>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="435.957585792" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="11800">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 615.3536@hcd15.00 [75.0000-626.0000]"/>
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+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1762">
+						<isolationWindow>
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+						</isolationWindow>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
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+					</precursor>
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+							</scanWindow>
+						</scanWindowList>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4840">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6304">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="6240">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + c ESI d Full ms2 371.3159@hcd15.00 [75.0000-382.0000]"/>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="371.315899999999999"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1812">
+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="371.315856933594" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
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+					</precursor>
+				</precursorList>
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
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+				<scanList count="1">
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+						<scanWindowList count="1">
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="224.128099999999989"/>
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+						</scanWindowList>
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+						<userParam name="[Thermo Trailer Extra]Monoisotopic M/Z:" type="xsd:double" value="587.358600000000024"/>
+						<scanWindowList count="1">
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+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="75" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1832">
+						<isolationWindow>
+							<cvParam cvRef="MS" accession="MS:1000827" name="isolation window target m/z" value="587.358642578125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="587.358642578125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+			</spectrum>
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+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="208" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<precursorList count="1">
+					<precursor spectrumRef="controllerType=0 controllerNumber=1 scan=1842">
+						<isolationWindow>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="143.039581298828" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1852" index="634" defaultArrayLength="987">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.351761e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.3836275e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+							<cvParam cvRef="MS" accession="MS:1000828" name="isolation window lower offset" value="0.8" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093322753906" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="24">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAoB+PaUAAAACg02FrQA==</binary>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1872" index="646" defaultArrayLength="960">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3591831e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117935180664006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<selectedIonList count="1">
+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="691.367248535156" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="76">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1877" index="650" defaultArrayLength="972">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.396545e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="462.660851216" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAQP9jbEA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
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+						<binary>pikeRQ==</binary>
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1907" index="668" defaultArrayLength="1018">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3687822e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+							</scanWindow>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+			<spectrum id="controllerType=0 controllerNumber=1 scan=1957" index="698" defaultArrayLength="944">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3312377e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.177665e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.904846191406136" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="482.511817376" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="279.093353271484" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="45.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="32">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAwNNha0AAAADg5Q1vQAAAAABr4XBA</binary>
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1977" index="711" defaultArrayLength="993">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3795914e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.712974375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.099136352539006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="487.411374896" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						</isolationWindow>
+						<selectedIonList count="1">
+							<selectedIon>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>AAAAYAJ+aUA=</binary>
+					</binaryDataArray>
+					<binaryDataArray encodedLength="8">
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=1992" index="720" defaultArrayLength="1016">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3617856e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="7.4545675e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.944580078125" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="491.060531968" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="494.671117952" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
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+				<scanList count="1">
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+							</scanWindow>
+						</scanWindowList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2022" index="735" defaultArrayLength="783">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.9617936e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="279.093383789063012" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="3.84964625e06" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.253875732422003" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.747497558593864" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="498.36370808" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="40.777999999999999" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="8352">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="500.81640752" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
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+						</isolationWindow>
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+							<selectedIon>
+								<cvParam cvRef="MS" accession="MS:1000744" name="selected ion m/z" value="224.128143310547" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
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+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="30.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
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+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
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+					<scan >
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4624">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2092" index="776" defaultArrayLength="916">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3601938e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.94979375e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.666290283202997" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.848205566406023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="515.463852143" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="9772">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+								<cvParam cvRef="MS" accession="MS:1000041" name="charge state" value="1" />
+							</selectedIon>
+						</selectedIonList>
+						<activation>
+							<cvParam cvRef="MS" accession="MS:1000422" name="beam-type collision-induced dissociation" />
+							<cvParam cvRef="MS" accession="MS:1000045" name="collision energy" value="15.0" unitAccession="UO:0000266" unitName="electronvolt" unitCvRef="UO"/>
+						</activation>
+					</precursor>
+				</precursorList>
+				<binaryDataArrayList count="2">
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+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.3572306e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
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+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
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+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
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+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
+						<binary>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+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2192" index="828" defaultArrayLength="958">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.2946217e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117904663085994" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.670840625e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.956726074219006" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.603088378906023" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="539.927951823" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="10220">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4552">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+						<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="controllerType=0 controllerNumber=1 scan=2272" index="870" defaultArrayLength="827">
+				<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1" />
+				<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" />
+				<cvParam cvRef="MS" accession="MS:1000130" name="positive scan" />
+				<cvParam cvRef="MS" accession="MS:1000285" name="total ion current" value="1.236538e07"/>
+				<cvParam cvRef="MS" accession="MS:1000504" name="base peak m/z" value="131.117919921875" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000505" name="base peak intensity" value="6.788113125e05" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="100.661666870117003" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="999.085144042968977" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS"/>
+				<userParam name="filter string" type="xsd:string" value="FTMS + p ESI Full ms [100.0000-1000.0000]"/>
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" />
+					<scan >
+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="559.549580751" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="8824">
+						<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+						<cvParam cvRef="MS" accession="MS:1000523" name="64-bit float" />
+						<cvParam cvRef="MS" accession="MS:1000576" name="no compression" />
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+					</binaryDataArray>
+					<binaryDataArray encodedLength="4592">
+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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+						<cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="581.601013327" unitAccession="UO:0000010" unitName="second" unitCvRef="UO" />
+						<userParam name="MS:1000927" type="xsd:double" value="50.0" unitAccession="UO:0000028" unitName="millisecond" unitCvRef="UO"/>
+						<scanWindowList count="1">
+							<scanWindow>
+								<cvParam cvRef="MS" accession="MS:1000501" name="scan window lower limit" value="100" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+								<cvParam cvRef="MS" accession="MS:1000500" name="scan window upper limit" value="1000" unitAccession="MS:1000040" unitName="m/z" unitCvRef="MS" />
+							</scanWindow>
+						</scanWindowList>
+					</scan>
+				</scanList>
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+						<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" unitAccession="MS:1000131" unitName="number of detector counts" unitCvRef="MS"/>
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zi1Ip)D;i{cS<EOT>^;pE_ruqLH7X{Pq6#Z6Z3C<t(T{~UduSdBvzV<Zm_CU&PvvPX
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diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 29e55f30..a4b2bea0 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2834,15 +2834,19 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 #### General
 
 **Q:** Can I add my own modifications to the Unimod.xml?
+
 **A:** Unfortunately not very easy. This is an open issue since the selections are hard-coded during creation of the tools. We included 10 places for dummy modifications that can be entered in our Unimod.xml and selected in KNIME.
 
 **Q:** I have problem XYZ but it also occurs with other nodes or generally in the KNIME environment/GUI, what should I do?
+
 **A:** This sounds like a general KNIME bug and we advise to search help directly at the KNIME developers. They also provide a [FAQ](https://tech.knime.org/) and a [forum](https://tech.knime.org/forum).
 
 **Q:** After exporting and reading in results into a KNIME table (e.g. with a MzTabExporter and MzTabReader combination) numeric values get rounded (e.g. from scientific notation 4.5e-10 to zero) or are in a different representation than in the underlying exported file!
+
 **A:** Please try a different table column renderer in KNIME. Open the table in question, right-click on the header of an affected column and select another Available Renderer by hovering and finally left-clicking.
 
 **Q:** I have checked all the configurations but KNIME complains that it can not find certain output Files (FileStoreObjects).
+
 **A:** Sometimes KNIME/GKN has hiccups with multiple nodes with a same name, executed at the same time in the same loop. We have seen that a simple save and restart of KNIME usually solves the problem.
 
 #### Platform-specific problems
@@ -2867,9 +2871,11 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 ##### macOS
 
 **Q:** I have problems installing RServe in my local R installation for the R KNIME Extension.
+
 **A:** If you encounter linker errors while running `install.packages(”Rserve”)` when using an R installation from homebrew, make sure gettext is installed via homebrew and you pass flags to its lib directory. See [StackOverflow question 21370363](http://stackoverflow.com/questions/21370363/link-error-installing-rcpp-library-not-found-for-lintl).
 
 **Q:** Although <kbd>Ctrl</kbd> + <kbd>Left-click</kbd> TOPPAS.app or TOPPView.app and accept the risk of a downloaded application, the icon only shortly blinks and nothing happens.
+
 **A:** It seems like your OS is not able to remove the quarantine flag. If you trust us, please remove it yourself by typing the following command in your Terminal.app:
 
 ```bash
@@ -2879,14 +2885,17 @@ xattr -r -d com.apple.quarantine /Applications/OpenMS-2.7.0
 ##### Windows
 
 **Q:** KNIME has problems getting the requirements for some of the OpenMS nodes on Windows, what can I do?
+
 **A:** Get the prerequisites installer [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/OpenMS-2.7-prerequisites-installer.exe) or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
 
 #### Nodes
 
 **Q:** Why is my XTandemAdapter printing empty or VERY few results, although I did not use an e-value cutoff?
+
 **A:** Due to a bug in OpenMS 2.0.1 the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemxdefaultxinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
 
 **Q:** Do MSGFPlusAdapter, LuciphorAdapter or SiriusAdapter generally behave different/unexpected?
+
 **A:** These are Java processes that are started underneath. For example they can not be killed during cancellation of the node. This should not affect its performance, however. Make sure you set the Java memory parameter in these nodes to a reasonable value. Also MSGFPlus is creating several auxiliary files and accesses them during execution. Some users therefore experienced problems when executing several instances at the same time.
 
 ### Sources of support
diff --git a/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md b/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
new file mode 100644
index 00000000..6e0eb0e7
--- /dev/null
+++ b/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
@@ -0,0 +1,52 @@
+# Untargeted Metabolomics Pre-processing
+
+The universal workflow for untargeted metabolomics always consists of feature detection in the individual MS sample files and their linkage to consensus features with common m/z and retention time values. In addition, there are optional steps such as adduct detection and annotation of features with associated MS2 spectra. This workflow prepares all the file necessary to do formula and structural annotations via `SiriusAdapter`. Furthermore it prepares all required files to run `GNPSExport`, which generates all files necessary to directly run [GNPS](https://gnps.ucsd.edu) Feature Based Molecular Networking (FBMN) and Ion Identity Molecular Networking (IIMN).
+
+![metabolomics preprocessing](../images/tutorials/metabolomics-preprocessing.png)
+
+If you want to use the example data, download the files [sample1.mzML](../data/sample1.mzML) and [sample2.mzML](../data/sample2.mzML).
+
+For each mzML file do mass trace, elution peak and feature detection.
+```shell
+FeatureFinderMetabo -in sample1.mzML -out sample1.featureXML -algorithm:common:noise_threshold_int 10000 -algorithm:mtd:mass_error_ppm 10 -algorithm:ffm:remove_single_traces true
+FeatureFinderMetabo -in sample2.mzML -out sample2.featureXML -algorithm:common:noise_threshold_int 10000 -algorithm:mtd:mass_error_ppm 10 -algorithm:ffm:remove_single_traces true
+```
+
+Align feature retention times based on the feature map with the highest number of features (reference map).
+```shell
+MapAlignerPoseClustering -in sample1.featureXML sample2.featureXML -out aligned_sample1.featureXML aligned_sample2.featureXML -trafo_out sample1.trafoXML sample2.trafoXML -algorithm:pairfinder:distance_MZ:max_difference 10.0 -algorithm:pairfinder:distance_MZ:unit ppm
+```
+
+Align mzML files aligment based on FeatureMap alignment (optional, only for GNPS).
+```shell
+MapRTTransformer -in sample1.mzML -out aligned_sample1.mzML -trafo_in sample1.trafoXML
+MapRTTransformer -in sample2.mzML -out aligned_sample2.mzML -trafo_in sample2.trafoXML
+```
+
+Map MS2 spectra to features as PeptideIdentification objects (optional, only for GNPS). Requires an [empty idXML](link to empty idXML file) file.
+```shell
+IDMapper -id empty.idXML -in aligned_sample1.featureXML -spectra:in aligned_sample1.mzML -out IDmapped_sample1.featureXML
+IDMapper -id empty.idXML -in aligned_sample2.featureXML -spectra:in aligned_sample2.mzML -out IDmapped_sample2.featureXML
+```
+
+Detect adducts (optional, only for SIRIUS and GNPS Ion Identity 
+Molecular Networking).
+```shell
+MetaboliteAdductDecharger -in IDmapped_sample1.featureXML -out_fm adducts_sample1.featureXML -algorithm:MetaboliteFeatureDeconvolution:potential_adducts "H:+:0.6" "Na:+:0.1" "NH4:+:0.1" "H-1O-1:+:0.1" "H-3O-2:+:0.1"
+MetaboliteAdductDecharger -in IDmapped_sample2.featureXML -out_fm adducts_sample2.featureXML -algorithm:MetaboliteFeatureDeconvolution:potential_adducts "H:+:0.6" "Na:+:0.1" "NH4:+:0.1" "H-1O-1:+:0.1" "H-3O-2:+:0.1"
+```
+
+Link features in a ConsensusMap.
+```shell
+FeatureLinkerUnlabeledKD -in adducts_sample1.featureXML adducts_sample2.featureXML -out Preprocessed.consensusXML -algorithm:link:rt_tol 30.0 -algorithm:link:mz_tol 10.0
+```
+
+Export table of metabolic features as tsv file including meta values (e.g. best consensus adduct ion).
+```shell
+TextExporter -in Preprocessed.consensusXML -out Features.tsv -consensus:add_metavalues
+```
+
+You can recreate this workflow in KNIME. [Download the KNIME workflow here](../workflows/UntargetedMetabolomicsPreProcessing.knwf). The workflow should look like this:
+
+![metabolomics preprocessing](../images/tutorials/metabolomics-preprocessing-knime-workflow.png)
+
diff --git a/docs/workflows/UntargetedMetabolomicsPreProcessing.knwf b/docs/workflows/UntargetedMetabolomicsPreProcessing.knwf
new file mode 100644
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From 07ed911e55470fabb60f8b71e4c5f1e765453223 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 26 Jul 2022 21:46:35 +0930
Subject: [PATCH 103/183] added workflow tutorial to index.rst

---
 docs/index.rst | 1 +
 1 file changed, 1 insertion(+)

diff --git a/docs/index.rst b/docs/index.rst
index 88c07d14..19ff7601 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -76,6 +76,7 @@ Contents
 
    tutorials-and-quickstart-guides/openms-user-tutorial.md
    tutorials-and-quickstart-guides/tutorials.md
+   tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
    tutorials-and-quickstart-guides/quickstart-guides.md
 
 .. toctree::

From 4dc3e7a12a28ffa5df95c209cfcf2064d4efa539 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 27 Jul 2022 20:30:11 +0930
Subject: [PATCH 104/183] added link to empty idXML file to untargeted
 metabolomics preprocessing file

---
 .../untargeted_metabolomics_preprocessing.md                    | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md b/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
index 6e0eb0e7..415a1e55 100644
--- a/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
+++ b/docs/tutorials-and-quickstart-guides/untargeted_metabolomics_preprocessing.md
@@ -23,7 +23,7 @@ MapRTTransformer -in sample1.mzML -out aligned_sample1.mzML -trafo_in sample1.tr
 MapRTTransformer -in sample2.mzML -out aligned_sample2.mzML -trafo_in sample2.trafoXML
 ```
 
-Map MS2 spectra to features as PeptideIdentification objects (optional, only for GNPS). Requires an [empty idXML](link to empty idXML file) file.
+Map MS2 spectra to features as PeptideIdentification objects (optional, only for GNPS). Requires an [empty idXML](../data/empty.idXML) file.
 ```shell
 IDMapper -id empty.idXML -in aligned_sample1.featureXML -spectra:in aligned_sample1.mzML -out IDmapped_sample1.featureXML
 IDMapper -id empty.idXML -in aligned_sample2.featureXML -spectra:in aligned_sample2.mzML -out IDmapped_sample2.featureXML

From 9b0318a135f31dc73c5faf85b266ab03b08ba063 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 5 Aug 2022 20:07:37 +0930
Subject: [PATCH 105/183] made changes to tutorials.md

---
 docs/tutorials-and-quickstart-guides/tutorials.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md
index 374f86ac..1ce4a34d 100644
--- a/docs/tutorials-and-quickstart-guides/tutorials.md
+++ b/docs/tutorials-and-quickstart-guides/tutorials.md
@@ -1,5 +1,5 @@
-Tutorials: How to Read File Information
-=======================================
+Worked Examples: Different OpenMS Methods to Achieve the Same Outcome
+======================================================================
 
 The following tutorials provide the opportunity to complete a real-world example while also seeing the different methods OpenMS makes available to complete the same task.
 

From e6f78f6e19ab8bc29eeceead203ac8373f078c7b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 13:37:28 +0930
Subject: [PATCH 106/183] changed task admonition icon

---
 _static/css/custom.css                        |  9 ++++
 .../openms-user-tutorial.md                   | 44 +++++++++----------
 2 files changed, 31 insertions(+), 22 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 7c133d75..f31e9640 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -1,5 +1,9 @@
 @import "handout-clean.css";
 
+:root {
+  --icon-task: data:image/svg+xml;base64,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;
+}
+
 div.highlight {
   background-color: #f6f8fa;
 }
@@ -17,4 +21,9 @@ p.question-title {
   -webkit-mask-image: var(--icon-question) !important;
   mask-image: var(--icon-question) !important;
   background-color:#48983f !important;
+}
+
+.task-title::before {
+  -webkit-mask-image: var(--icon-task) !important;
+  mask-image: var(--icon-task) !important;
 }
\ No newline at end of file
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index a4b2bea0..8b0b1254 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -99,7 +99,7 @@ datasets/raw`.
 
 #### msconvert
 
-The `msconvert` command line tool has no user interface but offers more options than the application `MSConvertGUI`. Additionally, since it can be used within a batch script, it allows converting large numbers of files and can be much more easily automatized.
+The `msconvert` command line tool has no graphical user interface but offers more options than the application `MSConvertGUI`. Additionally, since it can be used within a batch script, it allows converting large numbers of files and can be much more easily automatized.
 To convert and pick the file `raw_data_file.RAW` you may write:
 
 ```bash
@@ -128,7 +128,7 @@ To display all options you may type `msconvert --help` . Additional information
 Recently the open-source platform independent ThermoRawFileParser tool has been developed. While Proteowizard and MSConvert are only available for Windows systems this new tool allows to also convert raw data on Mac or Linux.
 
 ```{note}
-To learn more about the ThermoRawFileParser and how to use it in
+To learn more about the `ThermoRawFileParser` and how to use it in
 KNIME see Section 2.4.7
 ```
 ### Data visualization using TOPPView
@@ -560,7 +560,7 @@ improve handling and clarity of large workflows:
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task title"><b>Task</b></p>
 Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
 <div class="admonition tip" name="html-admonition">
 <p class="admonition-title"><b>Tip</b></p>
@@ -572,7 +572,7 @@ the contained nodes in a new tab window.
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Create the Metanode to let it behave like an encapsulated single node. First select the <b>Metanode</b>, open the context
 menu (right-click) and select <b>Metanode</b> > <b>Wrap</b>. The differences between Metanodes and their wrapped counterparts
 are marginal (and only apply when exposing user inputs and workflow variables). Therefore we suggest to use standard
@@ -580,7 +580,7 @@ Metanodes to clean up your workflow and cluster common subparts until you actual
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Undo the packaging. First select the (<b>Wrapped</b>) <b>Metanode</b>, open the context menu (right-click) and select <b>(Wrapped) Metanode</b> > <b>Expand</b>.
 </div>
 
@@ -597,7 +597,7 @@ you might skip this part.
 demonstrate on a minimal example how such a script is integrated.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the
 default settings and execute the node. The table contains four columns, each containing random coordinates and one column
 containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect
@@ -1713,7 +1713,7 @@ Options to respect or replace ion charges or adducts allow for example:
 |Figure 38: Metabolite Adduct Decharger adduct grouping workflow. |
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetabolitexAdductxGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
 </div>
 
@@ -1722,17 +1722,17 @@ A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use an
 Now that you have your data in KNIME you should try to get a feeling for the capabilities of KNIME.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Check out the <b>Molecule Type Cast</b> node (<b>Chemistry</b> > <b>Translators</b>) together with subsequent cheminformatics nodes (e.g. <b>RDKit From Molecule</b>(<b>Community Nodes</b> > <b>RDKit</b> > <b>Converters</b>)) to render the structural formula contained in the result table.
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Have a look at the <b>Column Filter</b> node to reduce the table to the interesting columns, e.g., only the Ids, chemical formula, and intensities.
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Try to compute and visualize the m/z and retention time error of the different feature elements (from the input maps) of each consensus feature. Hint: A nicely configured <b>Math Formula (Multi Column)</b> node should suffice.
 </div>
 
@@ -1743,7 +1743,7 @@ Identifying metabolites using only the accurate mass may lead to ambiguous resul
 Because these libraries tend to be large we don’t distribute them with OpenMS.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
 </div>
 
@@ -1765,7 +1765,7 @@ In metabolomics, matches between tandem spectra and spectral libraries are manua
 Here, we will use METLIN to manually validate metabolites.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
 </div>
 
@@ -1775,7 +1775,7 @@ Check in the .xlsx output from the Excel writer (XLS) if you can find glutathion
 |Figure 40: Tandem spectrum of glutathione. Visualized in TOPPView.|
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 On the METLIN homepage search for **Name** Glutathione using the **Advanced Search**. See the [link](https://metlin.scripps.edu/landing_page.php?pgcontent=advanced_search). Note that free registration is required. Which collision energy (and polarity) gives the best (visual) match to your experimental spectrum in TOPPView? Here you can compare the fragmentation patterns in both spectra shown by the Intensity or relative Intensity, the m/z of a peak and the distance between peaks. Each distance between two peaks corresponds to a fragment of elemental composition (e.g., NH2 with the charge of one would have mass of two peaks of 16.023 Th).
 </div>
 
@@ -1799,7 +1799,7 @@ The node **SiriusAdapter** is able to work in different modes depending on the p
 By using a mzML and featureXML, SIRIUS gains a lot of additional information by using the OpenMS tools for preprocessing.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Construct the workflow as shown in <a href="#figure-42">Fig. 42</a>.
 <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
 Use the file <code>MetabolitexDeNovoID.mzML</code> as input for your workflow.
@@ -1821,7 +1821,7 @@ The output consists of two mzTab files and an internal .ms file. One mzTab for S
 In this part of the metabolomics session we take a look at more advanced downstream analysis and the use of the statistical programming language R. As laid out in the introduction we try to detect a set of spike-in compounds against a complex blood background. As there are many ways to perform this type of analysis we provide a complete workflow.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Import the workflow from <code>Workflows</code> ► <code>metabolitexID.knwf</code> in KNIME:
 <b>File</b> > <b>Import KNIME Workflow...</b>
 </div>
@@ -1837,7 +1837,7 @@ The following part is analogous to what you did for the simple metabolomics pipe
 The first part is identical to what you did for the simple metabolomics pipeline. Additionally, we convert zero intensities into NA values and remove all rows that contain at least one NA value from the analysis. We do this using a very simple **R Snippet** and subsequent **Missing Value filter** node.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Inspect the <b>R Snippet</b> by double-clicking on it. The KNIME table that is passed to an <b>R Snippet</b> node is available in R as a data.frame named <code>knime.in</code>. The result of this node will be read from the data.frame <code>knime.out</code> after the script finishes. Try to understand and evaluate parts of the script (Eval Selection). In this dialog you can also print intermediary results using for example the R command <code>head(knime.in)</code> or <code>cat(knime.in)</code> to the Console pane.
 </div>
 
@@ -1862,7 +1862,7 @@ KNIME supports multiple nodes for interactive visualization with interrelated ou
 - Output of the interactive table can then be filtered via the ”HiLite” menu tab. For example, we could restrict shown rows to points highlighted in the volcano plot.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Inspect the nodes of this section. Customize your visualization and possibly try to visualize other aspects of your data.
 </div>
 
@@ -1908,7 +1908,7 @@ What happens if we use a <i>Left Outer Join</i>, <i>Right Outer Join</i> or <i>F
 </div>
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Inspect the output of the join operation after the Molecule Type Cast and RDKit molecular structure generation.
 </div>
 
@@ -2689,7 +2689,7 @@ python ProteinDigestor.py -in mini_example.fasta -out mini_example_out.idXML -en
 #### Bonus task
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Implement all other 184 TOPP tools using pyOpenMS.
 </div>
 
@@ -2725,7 +2725,7 @@ The created qcML files will not have much to show for, basic as they are. So we
 There are two other basic plots which we almost always might want to look at before judging the quality of a mass spectrometry run and its identifications: the **total ion current** (TIC) and the **PSM mass error** (Mass accuracy), which we have available as pre-packaged QC metanodes.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Import the workflow from <code>Workflows</code> ► <code>Quality Control</code> ► <code>QC Metanodes.zip</code> by navigating to <b>File</b> > <b>Import KNIME Workflow...</b>
 </div>
 
@@ -2754,7 +2754,7 @@ Press **Eval script** to execulte the script.
 To have a peek into what our qcML now looks like for one of the **ZipLoop** iterations, we can add an **Output Folder** node from **Community Nodes** > **GenericKnimeNodes** > **IO** and set its destination parameter to somewhere we want to find our intermediate qcML files in, for example **tmp** > **qcxlfq**. If we now connect the last metanode with the Output Folder and restart the workflow, we can start inspecting the qcML files.
 ```
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 Find your first created qcML file and open it with the browser (not IE), and the contained QC parameters will be rendered for you.
 </div>
 
@@ -2807,7 +2807,7 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 |Figure 51: QC set creation from ZipLoop.|
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title"><b>Task</b></p>
+<p class="admonition-title task-title"><b>Task</b></p>
 For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
 </div>
 

From d9fd8b6a576d63ff99b65c01acc77e57d76bc099 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 13:44:41 +0930
Subject: [PATCH 107/183] add url prefix and brackets to variable in custom.css

---
 _static/css/custom.css | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index f31e9640..b6d9ded0 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -1,7 +1,7 @@
 @import "handout-clean.css";
 
 :root {
-  --icon-task: data:image/svg+xml;base64,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;
+  --icon-task: url(data:image/svg+xml;base64,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);
 }
 
 div.highlight {

From b3251b19e6414060e5e1d35000f49602d1fb566d Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 14:10:24 +0930
Subject: [PATCH 108/183] added quotation marks around url for image

---
 _static/css/custom.css | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index b6d9ded0..16c6ed7c 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -1,7 +1,7 @@
 @import "handout-clean.css";
 
 :root {
-  --icon-task: url(data:image/svg+xml;base64,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);
+  --icon-task: url('data:image/svg+xml;base64,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');
 }
 
 div.highlight {

From fc31b382ddbf14a2b6df3f63d9afb2e1a8c84707 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 14:35:33 +0930
Subject: [PATCH 109/183] trying to render icon by using direct path to svg

---
 _static/css/custom.css | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 16c6ed7c..56d590c0 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -24,6 +24,7 @@ p.question-title {
 }
 
 .task-title::before {
-  -webkit-mask-image: var(--icon-task) !important;
-  mask-image: var(--icon-task) !important;
+  -webkit-mask-image: url('data:image/svg+xml;base64,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') !important;
+  mask-image: url('data:image/svg+xml;base64,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') !important;
+  background-color: rgb(157, 0, 255)
 }
\ No newline at end of file

From a50f8f961ebd195a7605e9fb9f640004e9f7e484 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 19:17:54 +0930
Subject: [PATCH 110/183] adjust size of task admonition image and change color
 to match left border

---
 _static/css/custom.css | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 56d590c0..6e12ce64 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -24,7 +24,9 @@ p.question-title {
 }
 
 .task-title::before {
-  -webkit-mask-image: url('data:image/svg+xml;base64,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') !important;
-  mask-image: url('data:image/svg+xml;base64,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') !important;
-  background-color: rgb(157, 0, 255)
+  -webkit-mask-image: var(--icon-task) !important;
+  mask-image: var (--icon-task) !important;
+  -webkit-mask-size: 90%;
+  mask-size: 90%;
+  background-color: var(--color-admonition-title);
 }
\ No newline at end of file

From e271492eab939b6fa235fc557a0fad092f82e563 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sat, 6 Aug 2022 19:55:04 +0930
Subject: [PATCH 111/183] made a few corrections according to comments to
 openms-user-tutorial

---
 .../openms-user-tutorial.md                   | 70 +++++++++----------
 1 file changed, 35 insertions(+), 35 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8b0b1254..fced5e39 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,8 +11,8 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- All sample data referenced in this tutorial can be found in the
-`C: / Example_Data` folder, on the USB stick that came with this tutorial, or released online on our GitHub repository `OpenMS/Tutorials`.
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the
+`C: / Example_Data` folder, on the USB stick, or released online on our GitHub repository `OpenMS/Tutorials`.
 
 ## Getting Started
 
@@ -129,7 +129,7 @@ Recently the open-source platform independent ThermoRawFileParser tool has been
 
 ```{note}
 To learn more about the `ThermoRawFileParser` and how to use it in
-KNIME see Section 2.4.7
+KNIME see <a href="#a-minimal-workflow">A minimal workflow</a>.
 ```
 ### Data visualization using TOPPView
 
@@ -142,7 +142,7 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 
 |![TOPPView](../images/openms-user-tutorial/introduction/3dview.png)|
 |:--:|
-|Figure 4: 3D representation of the measured spectra, signals of eluting peptides arecolored according to the raw peak intensities.|
+|Figure 4: 3D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities.|
 
 - Start TOPPView (see Windows' Start-Menu or `Applications` ► `OpenMS-2.7.0` on macOS)
 
@@ -173,7 +173,7 @@ also resets the zoom history).
     - Press the left mouse button down while a peak is selected and drag
 the mouse to another peak to measure the distance between peaks.
     - This mode is implemented in the 1D and 2D mode only.
-- Right click on your 2D map and select **Switch to 3D mode** and examine your data in 3D mode (see Fig. 4).
+- Right click on your 2D map and select **Switch to 3D mode** and examine your data in 3D mode (see <a href="#figure-4">Fig. 4</a>).
 - Go back to the 2D view. In 2D mode, visualize your data in different intensity normalization modes, use linear , percentage, snap and log-view (icons on
 the upper left tool bar). You can hover over the icons for additional information.
 
@@ -226,13 +226,13 @@ required by our OpenMS nodes or used in the Tutorials e.g. for visualization and
    - RDKit KNIME integration
 8. Click on **Next**  and follow the instructions and after a restart of KNIME the dependencies will be installed.
 
-In addition, we need to install R for the statistical downstream analysis. Choose the directory that matches your
-operating system, double-click the R installer and follow the instructions. We recommend to use the default settings
-whenever possible. On macOS you also need to install XQuartz from the same directory.
+In addition, we need to install `R` for the statistical downstream analysis. Choose the directory that matches your
+operating system, double-click the `R` installer and follow the instructions. We recommend to use the default settings
+whenever possible. On macOS you also need to install `XQuartz` from the same directory.
 
-Afterwards open your R installation. If you use Windows, you will find an ”R x64 3.6.X” icon on your desktop. If you use
-macOS, you will find R in your Applications folder. In R type the following lines (you might also copy them from the file
-**R** > **install_R_packages.R** folder on the USB stick):
+Afterwards open your `R` installation. If you use Windows, you will find an ”R x64 3.6.X” icon on your desktop. If you use
+macOS, you will find R in your Applications folder. In `R`, type the following lines (you might also copy them from the file
+`R` > `install_R_packages.R` folder on the USB stick):
 
 ```r
 install.packages('Rserve',,"http://rforge.net/",type="source")
@@ -283,7 +283,7 @@ can be slow.
   opening dialog enter the following details.
 
   Name: OpenMS 2.5 UpdateSite
-  Location: https://abibuilder.informatik.uni- tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
+  Location: https://abibuilder.informatik.uni-tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
 - After pressing **OK** KNIME will show you all the contents of the added Update Site.
 
 ```{note}
@@ -928,8 +928,8 @@ quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 |Figure 18: KNIME data analysis of iPRG LFQ data.|
 
 The iPRG LFQ workflow (Fig. 18) consists of an identification and a quantification part. The identification is achieved by searching the computationally calculated MS2 spectra from a sequence database (**Input File** node, here with the given database from iPRG:
-`ExamplexData` ► `iPRG2015` ► `database` ► `iPRG2015xtargetxdecoyxnocontaminants.fasta`
-against the MS2 from the original data (**Input Files** node with all mzMLs following `ExamplexData` ► `iPRG2015` ► `datasets` ► `JDx06232014xsample*.mzML` using the `OMSSAAdapter`.
+`ExampleData` ► `iPRG2015` ► `database` ► `iPRG2015targetdecoynocontaminants.fasta`
+against the MS2 from the original data (**Input Files** node with all mzMLs following `ExampleData` ► `iPRG2015` ► `datasets` ► `JD06232014sample*.mzML` using the `OMSSAAdapter`.
 
 ```{note}
 If you want to reproduce the results at home, you have to download the iPRG data in mzML format and perform peak picking on it or convert and pick the raw data with `msconvert`.
@@ -1020,11 +1020,11 @@ The conditions are highly dependent on the type of experiment and on which kind
 
 Conversion of the OpenMS-internal consensusXML format (which is an aggregation of quantified and possibly identified features across several MS-maps) to a table (in MSstats-conformant CSV format) is very easy. First, create a new KNIME workflow. Then, run the **MSstatsConverter** node with a consensusXML and the manually created (e.g. in Excel) experimental design as inputs (loaded via **Input File** nodes). The first input can be found in:
 
-`ExamplexData` ► `iPRG2015` ► `openmsLFQResults` ► `iPRGxlfq.consensusXML`
+`ExampleData` ► `iPRG2015` ► `openmsLFQResults` ► `iPRGlfq.consensusXML`
 
-This file was generated by using the `Workflows` ► `openmsLFQxiPRG2015.knwf` workflow (seen in Fig. 18). The second input is specified in:
+This file was generated by using the `Workflows` ► `openmsLFQiPRG2015.knwf` workflow (seen in Fig. 18). The second input is specified in:
 
-`ExamplexData` ► `iPRG2015` ► `experimentalxdesign.tsv`
+`ExampleData` ► `iPRG2015` ► `experimentaldesign.tsv`
 
 Adjust the parameters in the config dialog of the converter to match the given experimental design file and to use a simple summing for peptides that elute in multiple features (with the same charge state, i.e. m/z value).
 
@@ -1212,7 +1212,7 @@ An excerpt of the main result of the group comparison can be seen in Figure 20.
 The Volcano plots show differently expressed spiked-in proteins. In the left plot, which shows the fold-change C2-C1, we can see the proteins D and F (`sp|P44983|UTR6_YEAST` and `sp|P55249|ZRT4_YEAST`) are significantly over-expressed in C2, while the proteins B,C, and E (`sp|P55752|ISCB_YEAST`, `sp|P55752|ISCB_YEAST`, and `sp|P44683|PGA4_YEAST`) are under-expressed. In the right plot, which shows the fold-change ratio of C3 vs. C2, we can see the proteins E and C (`sp|P44683|PGA4_YEAST` and `sp|P44374|SFG2_YEAST`) over-expressed and the proteins A and F (`sp|P44015|VAC2_YEAST` and `sp|P55249|ZRT4_YEAST`) under-expressed. The plots also show further differentially-expressed proteins, which do not belong to the spiked-in proteins.
 
 The full analysis workflow can be found under:
-`Workflows` ► `MSstatsxstatPostProcessingxiPRG2015.knwf`
+`Workflows` ► `MSstatsstatPostProcessingiPRG2015.knwf`
 
 ## Protein inference
 
@@ -1296,13 +1296,13 @@ Let’s have a look at the workflow (see <a href="#figure-23">Fig 23</a>).
 |Figure 23: Workflow for the analysis of isobaric data|
 
 The full analysis workflow can be found here:
-`Workflows` ► `IdentificationxquantificationxisobaricxinferencexepifanyxMSstatsTMT`
+`Workflows` ► `IdentificationquantificationisobaricinferenceepifanyMSstatsTMT`
 
 The workflow has four input nodes. The first for the experimental design to allow for MSstatsTMT compatible export (**MSstatsConverter**). The second for the `.mzML` files with the centroided spectra from the isobaric labeling experiment and the third one for the `.fasta` database used for identification. The last one allows to specify an output path for the plots generated by the R View, which runs MSstatsTMT (I). The quantification (A) is performed using the **IsobaricAnalzyer**. The tool is able to extract and normalize quantitative information from TMT and iTRAQ data. The values can be assessed from centroided MS2 or MS3 spectra (if available). Isotope correction is performed based on the specified correction matrix (as provided by the manufacturer). The identification (C) is applied as known from the previous chapters by using database search and a target-decoy database.
 
 To reduce the complexity of the data for later inference the q-value estimation and FDR filtering is performed on PSM level for each file individually (B). Afterwards the identification (PSM) and quantiative information is combined using the **IDMapper**. After the processing of all available files, the intermediate results are aggregated (**FileMerger** - D). All PSM results are used for score estimation and protein inference (**Epifany**) (E). For detailed information about protein inference please see Chaper 4. Then, decoys are removed and the inference results are filtered via a protein group FDR. Peptide level results can be exported via **MzTabExporter** (F), protein level results can be obtained via the **ProteinQuantifier** (G) or the results can exported (**MSstatsConverter** - H) and further processed with the following R pipeline to allow for downstream processing using `MSstatsTMT`.
 
-Please import the workflow from `Workflows` ► `IdentificationxquantificationxisobaricxinferencexepifanyxMSstatsTMT` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it. Before you can execute the workflow, you have to correct the locations of the files in the **Input Files** nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
+Please import the workflow from `Workflows` ► `IdentificationquantificationisobaricinferenceepifanyMSstatsTMT` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it. Before you can execute the workflow, you have to correct the locations of the files in the **Input Files** nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
 
 ### Excursion MSstatsTMT
 
@@ -1515,7 +1515,7 @@ All plots are saved to the in the beginning specified output directory in additi
 
 ### Note
 
-The isobaric analysis does not always has to be performed on protein level, for example for phosphoproteomics studies one is usually interested on the peptide level - in addition inference on peptides with post-translational modification is not straight forward. Here, we present and additonal workflow on peptide level, which can potentially be adapted and used for such cases. Please see `Workflows`►`IdentificationxquantificationxisobaricxMSstatsTMT`
+The isobaric analysis does not always has to be performed on protein level, for example for phosphoproteomics studies one is usually interested on the peptide level - in addition inference on peptides with post-translational modification is not straight forward. Here, we present and additonal workflow on peptide level, which can potentially be adapted and used for such cases. Please see `Workflows`►`IdentificationquantificationisobaricMSstatsTMT`
 
 ## Label-free quantification of metabolites
 
@@ -1714,7 +1714,7 @@ Options to respect or replace ion charges or adducts allow for example:
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetabolitexAdductxGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
+A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetaboliteAdductGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
 </div>
 
 #### Visualizing data
@@ -1744,7 +1744,7 @@ Because these libraries tend to be large we don’t distribute them with OpenMS.
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
+Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
 </div>
 
 (Figure_39)=
@@ -1766,7 +1766,7 @@ Here, we will use METLIN to manually validate metabolites.
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetabolitexIDxSpectraDBxpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
+Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
 </div>
 
 (Figure_40)=
@@ -1801,8 +1801,8 @@ By using a mzML and featureXML, SIRIUS gains a lot of additional information by
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
 Construct the workflow as shown in <a href="#figure-42">Fig. 42</a>.
-<code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
-Use the file <code>MetabolitexDeNovoID.mzML</code> as input for your workflow.
+<code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
+Use the file <code>MetaboliteDeNovoID.mzML</code> as input for your workflow.
 </div>
 
 Below we show an example workflow for de novo identification (<a href="#figure-42">Fig. 42</a>). Here, the node **FeatureFinderMetabo** is used for feature detection to annotate analytes in mz, rt, intensity and charge. This is followed by adduct grouping, trying to asses possible adducts based on the feature space using the **MetaboliteAdductDecharger**. In addition, the **HighResPrecursorMassCorrector** can use the newly generated feature information to map MS2 spectra, which were measured on one of the isotope traces to the monoisotopic precursor. This helps with feature mapping and analyte identification in the **SiriusAdapter** due to the usage of additional MS2 spectra that belong to a specific feature.
@@ -1822,7 +1822,7 @@ In this part of the metabolomics session we take a look at more advanced downstr
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Import the workflow from <code>Workflows</code> ► <code>metabolitexID.knwf</code> in KNIME:
+Import the workflow from <code>Workflows</code> ► <code>metaboliteID.knwf</code> in KNIME:
 <b>File</b> > <b>Import KNIME Workflow...</b>
 </div>
 
@@ -1936,7 +1936,7 @@ mProphet will be used in this tutorial.
 
 #### Generating TraML from transition lists
 
-OpenSWATH requires an assay library to be supplied in the TraML format[^27]. To enable manual editing of transition lists, the TOPP tool **TargetedFileConverter** is available, which uses tab separated files as input. Example datasets are provided in `ExamplexData` ► `OpenSWATH` ► `assay`. Please note that the transition lists need to be named `.tsv`.
+OpenSWATH requires an assay library to be supplied in the TraML format[^27]. To enable manual editing of transition lists, the TOPP tool **TargetedFileConverter** is available, which uses tab separated files as input. Example datasets are provided in `ExampleData` ► `OpenSWATH` ► `assay`. Please note that the transition lists need to be named `.tsv`.
 
 The header of the transition list contains the following variables (with example values in brackets):
 
@@ -2053,13 +2053,13 @@ OpenSwathDecoyGenerator.exe -in OpenSWATH_SGS_AssayLibrary_woDecoy.TraML -out Op
 An example KNIME workflow for OpenSWATH is supplied in `Workflows` (<a href="#figure-44">Fig. 44</a>). The example dataset can be used for this workflow (filenames in brackets):
 
 1. Open `Workflows` ► `OpenSWATH.knwf` in KNIME: **File** > **Import KNIME Workflow...**
-2. Select the normalized retention time (iRT) assay library in TraML format by double-clicking on node **Input File** > **iRT Assay Library**. (`ExamplexData` ► `OpenSWATH` ► `assay` ► `OpenSWATHxiRTxAssayLibrary.TraML`).
-3. Select the SWATH MS data in mzML format as input by double-clicking on node **Input File** > **SWATH-MS files**. (`ExamplexData` ► `OpenSWATH` ► `data` ► `splitxnapedroxL120420x010xSW-*.nf.pp.mzML`).
-4. Select the target peptide assay library in TraML format as input by double-clicking on node **Input Files** > **Assay Library**. (`ExamplexData` ► `OpenSWATH` ► `assay` ► `OpenSWATHxSGSxAssayLibrary.TraML`).
+2. Select the normalized retention time (iRT) assay library in TraML format by double-clicking on node **Input File** > **iRT Assay Library**. (`ExampleData` ► `OpenSWATH` ► `assay` ► `OpenSWATHiRTAssayLibrary.TraML`).
+3. Select the SWATH MS data in mzML format as input by double-clicking on node **Input File** > **SWATH-MS files**. (`ExampleData` ► `OpenSWATH` ► `data` ► `splitnapedroL120420x010SW-*.nf.pp.mzML`).
+4. Select the target peptide assay library in TraML format as input by double-clicking on node **Input Files** > **Assay Library**. (`ExampleData` ► `OpenSWATH` ► `assay` ► `OpenSWATHSGSAssayLibrary.TraML`).
 5. Set the output destination by double-clicking on node **Output File**.
 6. Run the workflow.
 
-The resulting output can be found at your selected path, which will be used as input for mProphet. Execute the script on the Terminal (Linux or Mac) or cmd.exe (Windows) in `ExamplexData` ► `OpenSWATH` ► `result`. Please use the absolute path to your R installation and the result file:
+The resulting output can be found at your selected path, which will be used as input for mProphet. Execute the script on the Terminal (Linux or Mac) or cmd.exe (Windows) in `ExampleData` ► `OpenSWATH` ► `result`. Please use the absolute path to your R installation and the result file:
 
 ```r
 R --slave --args bin_dir=../../../External_Tools/mProphet/ mquest=OpenSWATH_quant.tsv workflow=LABEL_FREE num_xval=5 run_log=FALSE write_classifier=1 write_all_pg=1 < ../../../External_Tools/mProphet/mProphet.R
@@ -2464,7 +2464,7 @@ For further examples and the pyOpenMS datastructure please see the following [li
 
 ### Tool development with pyOpenMS
 
-Scripting is one side of pyOpenMS, the other is the ability to create Tools using the C++ OpenMS library in the background. In the following section we will create a ”ProteinDigestor” pyOpenMS Tool. It should be able to read in a fasta file. Digest the proteins with a specific enzyme (e.g. Trypsin) and export an idXML output file. Please see `ExamplexData` ► `pyopenms` for code snippets.
+Scripting is one side of pyOpenMS, the other is the ability to create Tools using the C++ OpenMS library in the background. In the following section we will create a ”ProteinDigestor” pyOpenMS Tool. It should be able to read in a fasta file. Digest the proteins with a specific enzyme (e.g. Trypsin) and export an idXML output file. Please see `ExampleData` ► `pyopenms` for code snippets.
 
 ```bash
 usage: ProteinDigestor.py [-h] [-in INFILE] [-out OUTFILE] [-enzyme ENZYME]
@@ -2535,7 +2535,7 @@ if __name__ == '__main__':
     options = handle_args() 
     main(options)
 ```
-Open the Anaconda Terminal and change into the `ExamplexData` ► `pyopenmss` directory. Execute the example script.
+Open the Anaconda Terminal and change into the `ExampleData` ► `pyopenms` directory. Execute the example script.
 
 ```bash
 python ProteinDigestor_argparse.py -h
@@ -2680,7 +2680,7 @@ def main(options):
 
 The paramter input and the functions can be used to construct the program we are looking for. If you are struggling please have a look in the example data section `ProteinDigestor.py`.
 
-Now you can run your tool in the Anaconda Terminal `ExamplexData` ► `pyopenms`.
+Now you can run your tool in the Anaconda Terminal `ExampleData` ► `pyopenms`.
 
 ```bash
 python ProteinDigestor.py -in mini_example.fasta -out mini_example_out.idXML -enzyme Trypsin -min_length 6 -max_length 40 -missed_cleavages 1

From a6be00139c26fef217f3d4d96e5907787de272b3 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 20:25:33 +0930
Subject: [PATCH 112/183] trying substitution with variables

---
 .../openms-user-tutorial.md                            | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index fced5e39..30b593d2 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,13 +26,13 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows / OpenMS-2.7.0-Win64.exe`
-- The KNIME installer: `Windows / KNIME-4.4.1-Installer-64bit.exe`
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows / OpenMS-2.7-prerequisites-installer.exe`).
+- The OpenMS installer: `Windows` / `OpenMS-{0}-Win64.exe`
+- The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 
-- The OpenMS installer: `Mac / OpenMS-2.7.0-macOS.dmg`
+- The OpenMS installer: `Mac` / `OpenMS-{0}-macOS.dmg`
 - The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
@@ -40,7 +40,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > **OpenMS-2.7.0** to e.g. your Desktop and back.
+open, you might need to move them from **Applications** > **OpenMS-{0}** to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
 

From 0c0182127e09b0e1451beb3e05c017f84cff0289 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 20:40:56 +0930
Subject: [PATCH 113/183] substitution trial 2

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 30b593d2..4a568fc0 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,13 +26,13 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows` / `OpenMS-{0}-Win64.exe`
+- The OpenMS installer: `Windows` / `OpenMS-{{ version }}-Win64.exe`
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 
-- The OpenMS installer: `Mac` / `OpenMS-{0}-macOS.dmg`
+- The OpenMS installer: `Mac` / `OpenMS-{{ version }}-macOS.dmg`
 - The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
@@ -40,7 +40,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > **OpenMS-{0}** to e.g. your Desktop and back.
+open, you might need to move them from **Applications** > **OpenMS-{{ version }}** to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
 

From e58d7851fba5eb3a54b05e3619a66f1233d71676 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 20:50:50 +0930
Subject: [PATCH 114/183] substitution trial 3

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 4a568fc0..2d478ecd 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,13 +26,13 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows` / `OpenMS-{{ version }}-Win64.exe`
+- The OpenMS installer: `Windows` / `OpenMS-{{{ "{0}".format(version) }}-Win64.exe`
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 
-- The OpenMS installer: `Mac` / `OpenMS-{{ version }}-macOS.dmg`
+- The OpenMS installer: `Mac` / `OpenMS-{{ "{0}".format(version) }}-macOS.dmg`
 - The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
@@ -40,7 +40,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > **OpenMS-{{ version }}** to e.g. your Desktop and back.
+open, you might need to move them from **Applications** > **OpenMS-{{ "{0}".format(version) }}** to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
 

From c61f8efc9dde97771385e652edf181357fc3629e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 21:10:13 +0930
Subject: [PATCH 115/183] adding paths

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 2d478ecd..277e69d4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,7 +11,7 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data`
 `C: / Example_Data` folder, on the USB stick, or released online on our GitHub repository `OpenMS/Tutorials`.
 
 ## Getting Started

From 7a98b2f9d773eb160ac3011388d9b18f211afe95 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 21:26:52 +0930
Subject: [PATCH 116/183] substitution trial 4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 277e69d4..c01190c4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,7 +26,7 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows` / `OpenMS-{{{ "{0}".format(version) }}-Win64.exe`
+- The OpenMS installer: `Windows` / {{ '`OpenMS-"{0}"-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 

From 8476d6212025badfd8103047bf54e63fa93da3b1 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 21:39:14 +0930
Subject: [PATCH 117/183] added important tag to path icons

---
 _static/css/custom.css | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index fb53559f..9347b9e4 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -31,12 +31,12 @@ p.question-title {
   background-color: var(--color-admonition-title);
   
 span.pathsep_triangle {
-    margin-left: 2px;
-    font-size: 80%;
+    margin-left: 2px !important;
+    font-size: 80% !important;
 }
 
 i.fa.fa-folder-open {
-    margin-right: 3px;
+    margin-right: 3px !important;
 }
 
 a.hxr-hoverxref {

From 6e089cb3bce1f6b8d5affe44af8ac2131ad7d508 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 8 Aug 2022 21:51:58 +0930
Subject: [PATCH 118/183] adjusted css for path rendering and changed
 substitution 6

---
 _static/css/custom.css                        | 21 ++++++++++---------
 .../openms-user-tutorial.md                   |  6 +++---
 2 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index 9347b9e4..44a14cb6 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -29,24 +29,25 @@ p.question-title {
   -webkit-mask-size: 90%;
   mask-size: 90%;
   background-color: var(--color-admonition-title);
-  
+}
+ 
 span.pathsep_triangle {
-    margin-left: 2px !important;
-    font-size: 80% !important;
+  margin-left: 2px !important;
+  font-size: 80% !important;
 }
 
 i.fa.fa-folder-open {
-    margin-right: 3px !important;
+  margin-right: 3px !important;
 }
 
 a.hxr-hoverxref {
-    text-decoration: underline;
-    text-decoration-style: dotted;
-    text-decoration-thickness: 2px;
-    text-decoration-color: var(--color-link-underline);
-    border-bottom: none;
+  text-decoration: underline;
+  text-decoration-style: dotted;
+  text-decoration-thickness: 2px;
+  text-decoration-color: var(--color-link-underline);
+  border-bottom: none;
 }
 
 a.hxr-hoverxref:hover {
-    text-decoration-color: var(--color-link-underline--hover);
+  text-decoration-color: var(--color-link-underline--hover);
 }
\ No newline at end of file
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c01190c4..dc9e5045 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,13 +26,13 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows` / {{ '`OpenMS-"{0}"-Win64.exe`'.format(version) }}
+- The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 
-- The OpenMS installer: `Mac` / `OpenMS-{{ "{0}".format(version) }}-macOS.dmg`
+- The OpenMS installer: `Mac` / {{ '`OpenMS-{0}-macOS.dmg`'.format(version) }}
 - The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
@@ -40,7 +40,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > **OpenMS-{{ "{0}".format(version) }}** to e.g. your Desktop and back.
+open, you might need to move them from **Applications** > {{ '**OpenMS-{0}**'.format(version) }} to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
 

From 230ae0f2968455ae81469a885d4585cf3e23ff7a Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 9 Aug 2022 19:43:17 +0930
Subject: [PATCH 119/183] substitution trial 1

---
 .vscode/dryrun.log                               |  1 +
 .vscode/targets.log                              | 16 ++++++++++------
 .../openms-user-tutorial.md                      |  5 ++---
 3 files changed, 13 insertions(+), 9 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 84d7215f..14c7e083 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,5 +1,6 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
+ 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 03a2750d..156c9b01 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -6,8 +6,9 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # PARTICULAR PURPOSE.
 
 # This program built for i386-apple-darwin11.3.0
+ 
 
-# Make data base, printed on Mon Aug  8 21:07:31 2022
+# Make data base, printed on Tue Aug  9 19:37:24 2022
 
 # Variables
 
@@ -15,6 +16,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 <D = $(patsubst %/,%,$(dir $<))
 # automatic
 ?F = $(notdir $?)
+ 
 # automatic
 ?D = $(patsubst %/,%,$(dir $?))
 # makefile (from `Makefile', line 7)
@@ -52,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.wapQApWiwD/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.huVAGyNbK2/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.5I8W5VAxIG/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.azYGkGzeOo/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -109,6 +111,7 @@ TMPDIR = /var/folders/hj/1tg2psn112l93qd9chvzg8bm0000gn/T/
 *F = $(notdir $*)
 # environment
 VSCODE_IPC_HOOK = /Users/christinakumar/Library/Application Support/Code/1.69.2-main.sock
+ 
 # environment
 MallocNanoZone = 0
 # makefile
@@ -150,7 +153,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 21212
+VSCODE_PID = 2804
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -160,7 +163,7 @@ VSCODE_PID = 21212
 
 # Directories
 
-# . (device 16777220, inode 12923647332): 17 files, no impossibilities.
+# . (device 16777221, inode 12923647332): 17 files, no impossibilities.
 
 # 17 files, no impossibilities in 1 directories.
 
@@ -191,6 +194,7 @@ all: Makefile
 # automatic
 # + := Makefile
 # automatic
+ 
 # | := 
 # automatic
 # < := Makefile
@@ -250,6 +254,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Mon Aug  8 21:07:31 2022
+# Finished Make data base on Tue Aug  9 19:37:24 2022
 
  
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index dc9e5045..a68cfece 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,8 +11,7 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data`
-`C: / Example_Data` folder, on the USB stick, or released online on our GitHub repository `OpenMS/Tutorials`.
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository {path}`OpenMS,Tutorials`.
 
 ## Getting Started
 
@@ -25,7 +24,7 @@ Before we get started, we will install OpenMS and KNIME. If you take part in a t
 Please choose the directory that matches your operating system and execute the installer.
 
 For Windows, you call:
-
+{{ '`foo{0}`'.format(version) }}
 - The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).

From f79f7eae35c2c74c42373f629260a877c0dddaed Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 9 Aug 2022 20:16:40 +0930
Subject: [PATCH 120/183] changed more paths

---
 .../openms-user-tutorial.md                                | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index a68cfece..9b4dcee2 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -32,7 +32,7 @@ For Windows, you call:
 On macOS, you call:
 
 - The OpenMS installer: `Mac` / {{ '`OpenMS-{0}-macOS.dmg`'.format(version) }}
-- The KNIME installer: `Mac / knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
+- The KNIME installer: {path}`Mac, knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 
@@ -87,10 +87,9 @@ graphical user interface) or `msconvert` (a simple command line tool).
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
 Both tools are
-available in: `C: / Program Files / OpenMS-2.7.0 / share / OpenMS / THIRDPARTY / pwiz-bin`.
+available in: {path}`C:,Program Files,OpenMS-2.7.0,share,OpenMS, THIRDPARTY,pwiz-bin`.
 
-You can find a small RAW file on the USB stick `C: / Example_Data Introduction
-datasets/raw`.
+You can find a small RAW file on the USB stick {path}`C:,Example_Data,Introduction,datasets,raw`.
 
 #### MSConvertGUI
 

From f10a36898e27f8316891542a914235650f9734dc Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Tue, 9 Aug 2022 20:44:08 +0930
Subject: [PATCH 121/183] removed linkify fuzzylinks

---
 docs/conf.py                                                 | 1 -
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/docs/conf.py b/docs/conf.py
index d6d7c44e..b2406a85 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -64,7 +64,6 @@
   "colon_fence",
   "linkify",
   "replacements",
-  "linkify_fuzzy_links",
   "html_admonition",
   "substitution",
 ]
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 9b4dcee2..13db77f8 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,7 +11,7 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository {path}`OpenMS,Tutorials`.
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository `OpenMS`/`Tutorials`.
 
 ## Getting Started
 

From c384b62e59ede34aafe528650b7e6c2fb0ff5bdd Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Date: Tue, 9 Aug 2022 14:33:43 +0200
Subject: [PATCH 122/183] major fixes

---
 docs/conf.py                                  |  3 +-
 .../openms-user-tutorial.md                   | 85 +++++++++++--------
 2 files changed, 50 insertions(+), 38 deletions(-)

diff --git a/docs/conf.py b/docs/conf.py
index d6d7c44e..1e764045 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -64,7 +64,6 @@
   "colon_fence",
   "linkify",
   "replacements",
-  "linkify_fuzzy_links",
   "html_admonition",
   "substitution",
 ]
@@ -137,6 +136,6 @@
 
 frozen_locals = dict(locals())
 # Makes variables_to_export available in the epilog
-rst_epilog = '\n'.join(map(lambda x: f".. |{x}| replace:: {frozen_locals[x]}", variables_to_export))
+#rst_epilog = '\n'.join(map(lambda x: f".. |{x}| replace:: {frozen_locals[x]}", variables_to_export))
 del frozen_locals
 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 9b4dcee2..f1cea74c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -24,7 +24,9 @@ Before we get started, we will install OpenMS and KNIME. If you take part in a t
 Please choose the directory that matches your operating system and execute the installer.
 
 For Windows, you call:
+
 {{ '`foo{0}`'.format(version) }}
+
 - The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
@@ -558,15 +560,15 @@ improve handling and clarity of large workflows:
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title task title"><b>Task</b></p>
-Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
-<div class="admonition tip" name="html-admonition">
-<p class="admonition-title"><b>Tip</b></p>
-There is a <b>Select Loop</b> option when you right-click a node in a loop, that does exactly that for you. Then, open the
-context menu (right-click on a node in the selection) and select <b>Create Metanode</b>. Enter a caption for the <b>Metanode</b>.
-The previously selected nodes are now contained in the <b>Metanode</b>. Double-clicking on the <b>Metanode</b> will display
-the contained nodes in a new tab window.
-</div>
+  <p class="admonition-title task title"><b>Task</b></p>
+  Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
+  <div class="admonition tip" name="html-admonition">
+    <p class="admonition-title"><b>Tip</b></p>
+    There is a <b>Select Loop</b> option when you right-click a node in a loop, that does exactly that for you. Then, open the
+    context menu (right-click on a node in the selection) and select <b>Create Metanode</b>. Enter a caption for the <b>Metanode</b>.
+    The previously selected nodes are now contained in the <b>Metanode</b>. Double-clicking on the <b>Metanode</b> will display
+    the contained nodes in a new tab window.
+  </div>
 </div>
 
 <div class="admonition task" name="html-admonition">
@@ -591,39 +593,46 @@ languages can be integrated. In this tutorial, we primarily use scripts of the p
 Note that this part is considered advanced and might be difficult to follow if you are not familiar with R. In this case
 you might skip this part.
 
-**R View (Table)** allows to seamlessly include R scripts into KNIME. We will demonstrate on a minimal. We will
+**R View (Table)** allows to seamlessly include R scripts into KNIME. We will
 demonstrate on a minimal example how such a script is integrated.
 
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the
+  <p class="admonition-title task-title">**Task**</p>
+  <p>
+First we need some example data in KNIME, which we will generate using the **Data Generator** node. You can keep the
 default settings and execute the node. The table contains four columns, each containing random coordinates and one column
-containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect
-the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and
-configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
-or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> >
-<b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin
-directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).
-
+containing a cluster number (Cluster_0 to Cluster_3). Now place a **R View (Table)** node into the workflow and connect
+the upper output port of the **Data Generator** node to the input of the **R View (Table)** node. Right-click and
+configure the node. If you get an error message like `Execute failed: R_HOME does not contain a folder with name ’bin’.`
+or `Execution failed: R Home is invalid.`: please change the R settings in the preferences. To do so open **File** >
+**Preferences** > **KNIME** > **R** and enter the path to your R installation (the folder that contains the bin
+directory. (e.g., {path}`C:,Program Files,R,R-3.4.3`).
+  </p>
+  <p>
 If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R
 installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In windows
 explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
-
+  </p>
+  <p>
 If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and
 second coordinates and color them according to their cluster number. In R this can be done in a single line. In the
-<b>R view (Table)</b> text editor, enter the following code:
-
-<code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code>
-
+**R view (Table)** text editor, enter the following code:
+```r
+plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
+```
+  </p>
+  <p>
 **Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name
-<code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first
-specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function
-we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b>
-(denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the
-plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case
-it is the <code>Cluster Membership</code> column).
-
-Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+`knime.in`. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first
+specifying the `data.frame` name and then the column name (e.g., `knime.in$Universe_0_0`). `plot` is the plotting function
+we use to generate the image. We tell it to use the data in column `Universe_0_0` of the dataframe object **knime.in**
+(denoted as `knime.in$Universe_0_0`) as x-coordinate and the other column `knime.in$Universe_0_1` as y-coordinate in the
+plot. `main` is simply the main title of the plot and `col` the column that is used to determine the color (in this case
+it is the `Cluster Membership` column).
+  </p>
+  <p>
+Now press the <kbd>Eval script</kbd> and <kbd>Show plot</kbd> buttons.
+  </p>
 </div>
 
 ```{note}
@@ -726,7 +735,7 @@ FDR of < 1 %.
 - Now we can go for the FDR estimation, which the `FalseDiscoveryRate` node will calculate for us (you will find it in
   **Community Nodes** > **OpenMS** > **ID Processing**).
 - In order to set the FDR level to 1%, we need an `IDFilter` node from **Community Nodes** > **OpenMS** > **ID Processing**.
-  Configuring its parameter score `→pep` to 0.01 will do the trick. The FDR calculations (embedded in the idXML) from
+  Configuring its parameter score→pep` to 0.01 will do the trick. The FDR calculations (embedded in the idXML) from
   the `FalseDiscoveryRate` node will go into the *in* port of the `IDFilter` node.
 - Execute your workflow and inspect the results using `IDTextReader` like you did before. How many peptides did you
   identify at this FDR threshold?
@@ -771,7 +780,7 @@ probabilities (PEP) and a combination of the normalized scores by considering mi
 
   ```{note}
   By default, X!Tandem takes additional enzyme cutting rules into consideration (besides the specified tryptic digest).
-  Thus for the tutorial files, you have to set PeptideIndexer’s `enzyme` →specificity parameter to `none` to accept
+  Thus for the tutorial files, you have to set PeptideIndexer’s `enzyme→specificity` parameter to `none` to accept
   X!Tandems non-tryptic identifications as well.
   ```
 
@@ -2801,14 +2810,18 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 
 (Figure_51)=
 |![QC set creation from ZipLoop](../images/openms-user-tutorial/quality-control/qc_set.png)|
-|:--:|
+|:-----:|
 |Figure 51: QC set creation from ZipLoop.|
 
+foo
+
 <div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<p class="title">**Task**</p>
 For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
 </div>
 
+foo
+
 ## Troubleshooting guide
 
 This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the FAQ first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:

From 09ec3d223e9955c0224ae4e0d5ead66fbb18049e Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Date: Tue, 9 Aug 2022 14:34:09 +0200
Subject: [PATCH 123/183] revert comment

---
 docs/conf.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/conf.py b/docs/conf.py
index 1e764045..b2406a85 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -136,6 +136,6 @@
 
 frozen_locals = dict(locals())
 # Makes variables_to_export available in the epilog
-#rst_epilog = '\n'.join(map(lambda x: f".. |{x}| replace:: {frozen_locals[x]}", variables_to_export))
+rst_epilog = '\n'.join(map(lambda x: f".. |{x}| replace:: {frozen_locals[x]}", variables_to_export))
 del frozen_locals
 

From 78c0fce7f6ca23dfeee7180e08ef3c84a81e626a Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 10 Aug 2022 19:56:56 +0930
Subject: [PATCH 124/183] changed the path of some images so that the would
 render. Styling paths with folder

---
 .vscode/dryrun.log                            |  1 -
 .vscode/targets.log                           | 15 +++---
 docs/conf.py                                  |  2 +-
 .../feature-detection-on-centroided-data.md   |  2 +-
 .../types-of-topp-tools/feature-grouping.md   |  4 +-
 .../types-of-topp-tools/map-alignment.md      |  2 +-
 .../types-of-topp-tools/picking-peaks.md      |  2 +-
 .../types-of-topp-tools/quality-control.md    |  4 +-
 .../openms-user-tutorial.md                   | 48 +++++++++----------
 9 files changed, 37 insertions(+), 43 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 14c7e083..84d7215f 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,6 +1,5 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
- 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 156c9b01..7c045d2e 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -6,9 +6,8 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # PARTICULAR PURPOSE.
 
 # This program built for i386-apple-darwin11.3.0
- 
 
-# Make data base, printed on Tue Aug  9 19:37:24 2022
+# Make data base, printed on Wed Aug 10 19:42:05 2022
 
 # Variables
 
@@ -16,7 +15,6 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 <D = $(patsubst %/,%,$(dir $<))
 # automatic
 ?F = $(notdir $?)
- 
 # automatic
 ?D = $(patsubst %/,%,$(dir $?))
 # makefile (from `Makefile', line 7)
@@ -54,11 +52,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.huVAGyNbK2/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.eHpvsLtI7S/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.azYGkGzeOo/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.INVvcwEPqt/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -111,7 +109,6 @@ TMPDIR = /var/folders/hj/1tg2psn112l93qd9chvzg8bm0000gn/T/
 *F = $(notdir $*)
 # environment
 VSCODE_IPC_HOOK = /Users/christinakumar/Library/Application Support/Code/1.69.2-main.sock
- 
 # environment
 MallocNanoZone = 0
 # makefile
@@ -153,7 +150,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 2804
+VSCODE_PID = 1376
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -194,7 +191,6 @@ all: Makefile
 # automatic
 # + := Makefile
 # automatic
- 
 # | := 
 # automatic
 # < := Makefile
@@ -254,6 +250,7 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Tue Aug  9 19:37:24 2022
+ 
+# Finished Make data base on Wed Aug 10 19:42:05 2022
 
  
diff --git a/docs/conf.py b/docs/conf.py
index b2406a85..8cc5e4f9 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -91,7 +91,7 @@
 #
 html_theme = 'furo'
 
-html_favicon = 'assets/logo/OpenMS_transparent_background.png'
+html_favicon = '../assets/logo/OpenMS_transparent_background.png'
 html_logo = '../assets/logo/OpenMS_transparent_background.png'
 html_theme_options = {
     "navigation_with_keys": True,
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
index b837bd6c..83f68b8d 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
@@ -28,4 +28,4 @@ traces, a tolerated mass deviation between isotopic peaks has to be set (`isotop
 The image shows the centroided peak data and the found peptide features. The used parameters can be found in the TOPP
 tools dialog.
 
-![TOPPView Tools FF\_Centrioided](../../images/tutorials/topp/TOPPView_tools_ff_centroided.png)
+![TOPPView Tools FF\_Centrioided](../../../images/tutorials/topp/TOPPView_tools_ff_centroided.png)
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
index 9d8ac124..b18d9add 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
@@ -21,13 +21,13 @@ To differentially quantify the features of an isotope-labeled HPLC-MS map, follo
    - feature quality of feature 2
    - quality measure for the shift (how near is it to the optimal shift)
 
-   ![TOPP labeled quant](../../images/tutorials/topp/TOPP_labeled_quant.png)
+   ![TOPP labeled quant](../../../images/tutorials/topp/TOPP_labeled_quant.png)
 
 ## Label-free quantitation
 
 To differentially quantify the features of two or more label-free HPLC-MS map.
 
-![TOPP labelfree quant](../../images/tutorials/topp/TOPP_labelfree_quant.png)
+![TOPP labelfree quant](../../../images/tutorials/topp/TOPP_labelfree_quant.png)
 
 ```{tip}
 This algorithm assumes that the retention time axes of all input maps are very similar. To correct for
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
index 1967bbac..dcc82a6f 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
@@ -9,7 +9,7 @@ corrects for shifted and scaled retention times, which may result from changes o
 The different **MapAligner** tools take `n` input maps, de-warp them and store the `n` de-warped maps. The following
 image shows the general procedure:
 
-![TOPP Alignment](../../images/tutorials/topp/TOPP_alignment.png)
+![TOPP Alignment](../../../images/tutorials/topp/TOPP_alignment.png)
 
 There are different map alignment tools available. The following table gives a rough overview of them:
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
index 8a00b905..0e9ba0aa 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
@@ -23,4 +23,4 @@ good values, consider changing the advanced parameter `fwhm_lower_bound_factor`
 The following image shows a part of the spectrum with the picked peaks shown in green, the estimated peak width in the
 log window and the measured peak width.
 
-![TOPPView tools pp\_picked](../../images/tutorials/topp/TOPPView_tools_pp_picked.png)
+![TOPPView tools pp\_picked](../../../images/tutorials/topp/TOPPView_tools_pp_picked.png)
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
index 6f7060fd..822ebafa 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
@@ -6,11 +6,11 @@ To check the quality of the data (supports label-free workflows and [IsobaricAna
 The [QualityControl](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_QualityControl.html) TOPP tool computes and collects data which allows to compute QC metrics to check the quality of
 LC-MS data. Depending on the given input data, this tool collects data for metrics (see section [Metrics](quality-control.md#Metrics)). New
 metavalues will be added to existing data and the information will be written out in mzTab format. This mzTab file can
-then be processed using custom scripts or via the R package (see [PTXQC](https://github.com/cbielow/PTXQC/).
+then be processed using custom scripts or via the R package (see [PTXQC](https://github.com/cbielow/PTXQC/)).
 
 ## Workflow
 
-![](../../images/tutorials/topp/TOPP_qualitycontrol.png)
+![](../../../images/tutorials/topp/TOPP_qualitycontrol.png)
 
 Find an example workflow in `OpenMS/share/OpenMS/examples/TOPPAS/QualityControl.toppas`.
 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 13db77f8..bd47316c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,7 +11,7 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository `OpenMS`/`Tutorials`.
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository [OpenMS/Tutorials](github.com/OpenMS/Tutorials).
 
 ## Getting Started
 
@@ -24,7 +24,6 @@ Before we get started, we will install OpenMS and KNIME. If you take part in a t
 Please choose the directory that matches your operating system and execute the installer.
 
 For Windows, you call:
-{{ '`foo{0}`'.format(version) }}
 - The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
@@ -45,7 +44,7 @@ On Linux, you can extract KNIME to a folder of your choice and for TOPPView you
 
 ```{note}
 If you have installed OpenMS on Linux or macOS via your package
-manager (for instance by installing the `OpenMS-2.7.0-Linux.deb` package),
+manager (for instance by installing the {{ '`OpenMS-{0}-Linux.deb`'.format(version) }} package),
 then you need to set the `OPENMS_DATA_PATH` variable to the directory containing the shared data (normally `/usr/share/OpenMS`). This must be done prior to running any TOPP tool.
 ```
 #### Installation from the internet
@@ -142,10 +141,10 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 |:--:|
 |Figure 4: 3D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities.|
 
-- Start TOPPView (see Windows' Start-Menu or `Applications` ► `OpenMS-2.7.0` on macOS)
+- Start TOPPView (see Windows' Start-Menu or {path}`Applications, OpenMS-2.7.0` on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
-of the USB stick to, and select `Example_Data` ► `Introduction` ► `datasets` ► `small` ► `velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
+of the USB stick to, and select {path}`Example_Data,Introduction,datasets,small,velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
 obtain a global view on the whole LC-MS map - the default option Map view 2D
 is the correct one and we can click the <kbd>Ok</kbd> button.
 
@@ -203,8 +202,7 @@ concepts will also be reviewed in this tutorial.
 
 #### Plugin and dependency installation
 
-Before we can start with the tutorial, we need to install all the required extensions for KNIME. Since KNIME 3.2.1, the
-program automatically detects missing plugins when you open a workflow but to make sure that the right source for the
+Before we can start with the tutorial, we need to install all the required extensions for KNIME. Since KNIME 3.2.1, the program automatically detects missing plugins when you open a workflow but to make sure that the right source for the
 OpenMS plugin is chosen, please follow the instructions here. First, we install some additional extensions that are
 required by our OpenMS nodes or used in the Tutorials e.g. for visualization and file handling.
 
@@ -461,7 +459,7 @@ The complete workflow is shown in below image. `FileInfo` can produce two differ
 |Figure 8: A minimal workflow calling `FileInfo` on a single file.|
 
 - All nodes are still marked red, since we are missing an actual input file. Double-click the Input File node and select
-  **Browse**. In the file system browser select `Example_Data` ► `Introduction` ► `datasets` ► `tiny` ► `velos005614.mzML`
+  **Browse**. In the file system browser select {path}`Example_Data,Introduction,datasets,tiny,velos005614.mzML`
   and click **Open**. Afterwards close the dialog by clicking **Ok**.
 
 ```{note}
@@ -926,8 +924,8 @@ quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 |Figure 18: KNIME data analysis of iPRG LFQ data.|
 
 The iPRG LFQ workflow (Fig. 18) consists of an identification and a quantification part. The identification is achieved by searching the computationally calculated MS2 spectra from a sequence database (**Input File** node, here with the given database from iPRG:
-`ExampleData` ► `iPRG2015` ► `database` ► `iPRG2015targetdecoynocontaminants.fasta`
-against the MS2 from the original data (**Input Files** node with all mzMLs following `ExampleData` ► `iPRG2015` ► `datasets` ► `JD06232014sample*.mzML` using the `OMSSAAdapter`.
+{path}`ExampleData,iPRG2015,database,iPRG2015targetdecoynocontaminants.fasta`
+against the MS2 from the original data (**Input Files** node with all mzMLs following {path}`ExampleData,iPRG2015,datasets,JD06232014sample*.mzML` using the `OMSSAAdapter`.
 
 ```{note}
 If you want to reproduce the results at home, you have to download the iPRG data in mzML format and perform peak picking on it or convert and pick the raw data with `msconvert`.
@@ -1018,11 +1016,11 @@ The conditions are highly dependent on the type of experiment and on which kind
 
 Conversion of the OpenMS-internal consensusXML format (which is an aggregation of quantified and possibly identified features across several MS-maps) to a table (in MSstats-conformant CSV format) is very easy. First, create a new KNIME workflow. Then, run the **MSstatsConverter** node with a consensusXML and the manually created (e.g. in Excel) experimental design as inputs (loaded via **Input File** nodes). The first input can be found in:
 
-`ExampleData` ► `iPRG2015` ► `openmsLFQResults` ► `iPRGlfq.consensusXML`
+{path}`ExampleData,iPRG2015,openmsLFQResults,iPRGlfq.consensusXML`
 
-This file was generated by using the `Workflows` ► `openmsLFQiPRG2015.knwf` workflow (seen in Fig. 18). The second input is specified in:
+This file was generated by using the {path}`Workflows,openmsLFQiPRG2015.knwf` workflow (seen in <a href="#figure-18">Fig. 18</a>). The second input is specified in:
 
-`ExampleData` ► `iPRG2015` ► `experimentaldesign.tsv`
+{path}`ExampleData,iPRG2015,experimentaldesign.tsv`
 
 Adjust the parameters in the config dialog of the converter to match the given experimental design file and to use a simple summing for peptides that elute in multiple features (with the same charge state, i.e. m/z value).
 
@@ -1210,11 +1208,11 @@ An excerpt of the main result of the group comparison can be seen in Figure 20.
 The Volcano plots show differently expressed spiked-in proteins. In the left plot, which shows the fold-change C2-C1, we can see the proteins D and F (`sp|P44983|UTR6_YEAST` and `sp|P55249|ZRT4_YEAST`) are significantly over-expressed in C2, while the proteins B,C, and E (`sp|P55752|ISCB_YEAST`, `sp|P55752|ISCB_YEAST`, and `sp|P44683|PGA4_YEAST`) are under-expressed. In the right plot, which shows the fold-change ratio of C3 vs. C2, we can see the proteins E and C (`sp|P44683|PGA4_YEAST` and `sp|P44374|SFG2_YEAST`) over-expressed and the proteins A and F (`sp|P44015|VAC2_YEAST` and `sp|P55249|ZRT4_YEAST`) under-expressed. The plots also show further differentially-expressed proteins, which do not belong to the spiked-in proteins.
 
 The full analysis workflow can be found under:
-`Workflows` ► `MSstatsstatPostProcessingiPRG2015.knwf`
+{path}`Workflows,MSstatsstatPostProcessingiPRG2015.knwf`
 
 ## Protein inference
 
-In the last chapter, we have successfully quantified peptides in a label-free experiment. As a next step, we will further extend this label-free quantification workflow by protein inference and protein quantification capabilities. This workflow uses some of the more advanced concepts of KNIME, as well as a few more nodes containing R code. For these reasons, you will not have to build it yourself. Instead, we have already prepared and copied this workflow to the USB sticks. Just import `Workflows` ► `labelfree_with_protein_quantification.knwf` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it.
+In the last chapter, we have successfully quantified peptides in a label-free experiment. As a next step, we will further extend this label-free quantification workflow by protein inference and protein quantification capabilities. This workflow uses some of the more advanced concepts of KNIME, as well as a few more nodes containing R code. For these reasons, you will not have to build it yourself. Instead, we have already prepared and copied this workflow to the USB sticks. Just import {path}`Workflows,labelfree_with_protein_quantification.knwf` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it.
 
 Before you can execute the workflow, you again have to correct the locations of
 the files in the Input Files nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
@@ -1294,13 +1292,13 @@ Let’s have a look at the workflow (see <a href="#figure-23">Fig 23</a>).
 |Figure 23: Workflow for the analysis of isobaric data|
 
 The full analysis workflow can be found here:
-`Workflows` ► `IdentificationquantificationisobaricinferenceepifanyMSstatsTMT`
+{path}`Workflows,IdentificationquantificationisobaricinferenceepifanyMSstatsTMT`
 
 The workflow has four input nodes. The first for the experimental design to allow for MSstatsTMT compatible export (**MSstatsConverter**). The second for the `.mzML` files with the centroided spectra from the isobaric labeling experiment and the third one for the `.fasta` database used for identification. The last one allows to specify an output path for the plots generated by the R View, which runs MSstatsTMT (I). The quantification (A) is performed using the **IsobaricAnalzyer**. The tool is able to extract and normalize quantitative information from TMT and iTRAQ data. The values can be assessed from centroided MS2 or MS3 spectra (if available). Isotope correction is performed based on the specified correction matrix (as provided by the manufacturer). The identification (C) is applied as known from the previous chapters by using database search and a target-decoy database.
 
 To reduce the complexity of the data for later inference the q-value estimation and FDR filtering is performed on PSM level for each file individually (B). Afterwards the identification (PSM) and quantiative information is combined using the **IDMapper**. After the processing of all available files, the intermediate results are aggregated (**FileMerger** - D). All PSM results are used for score estimation and protein inference (**Epifany**) (E). For detailed information about protein inference please see Chaper 4. Then, decoys are removed and the inference results are filtered via a protein group FDR. Peptide level results can be exported via **MzTabExporter** (F), protein level results can be obtained via the **ProteinQuantifier** (G) or the results can exported (**MSstatsConverter** - H) and further processed with the following R pipeline to allow for downstream processing using `MSstatsTMT`.
 
-Please import the workflow from `Workflows` ► `IdentificationquantificationisobaricinferenceepifanyMSstatsTMT` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it. Before you can execute the workflow, you have to correct the locations of the files in the **Input Files** nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
+Please import the workflow from {path}`Workflows,IdentificationquantificationisobaricinferenceepifanyMSstatsTMT` into KNIME via the menu entry **File** > **Import KNIME workflow** > **Select file** and double-click the imported workflow in order to open it. Before you can execute the workflow, you have to correct the locations of the files in the **Input Files** nodes (don’t forget the one for the FASTA database inside the “ID” meta node). Try and run your workflow by executing all nodes at once.
 
 ### Excursion MSstatsTMT
 
@@ -1413,7 +1411,7 @@ After running the worklfow, the **MSstatsConverter** will convert the OpenMS out
 
 #### MSstatsTMT analysis
 
-Here, we depict the analysis by `MSstatsTMT` using a segment of the isobaric analysis workflow (<a href="#figure-25">Fig. 25</a>). The segment is available as `Workflows`►`MSstatsTMT.knwf`.
+Here, we depict the analysis by `MSstatsTMT` using a segment of the isobaric analysis workflow (<a href="#figure-25">Fig. 25</a>). The segment is available as {path}`Workflows,MSstatsTMT.knwf`.
 
 (Figure_25)=
 |![MSstatsTMT workflow segment](../images/openms-user-tutorial/isobaric/isobaric_msstatstmt_wf.png)|
@@ -1513,7 +1511,7 @@ All plots are saved to the in the beginning specified output directory in additi
 
 ### Note
 
-The isobaric analysis does not always has to be performed on protein level, for example for phosphoproteomics studies one is usually interested on the peptide level - in addition inference on peptides with post-translational modification is not straight forward. Here, we present and additonal workflow on peptide level, which can potentially be adapted and used for such cases. Please see `Workflows`►`IdentificationquantificationisobaricMSstatsTMT`
+The isobaric analysis does not always has to be performed on protein level, for example for phosphoproteomics studies one is usually interested on the peptide level - in addition inference on peptides with post-translational modification is not straight forward. Here, we present and additonal workflow on peptide level, which can potentially be adapted and used for such cases. Please see {path}`Workflows,IdentificationquantificationisobaricMSstatsTMT`
 
 ## Label-free quantification of metabolites
 
@@ -1528,7 +1526,7 @@ why we need a different feature finder for metabolites lies in the step after tr
 have very different isotopic distributions. To group small molecule mass traces correctly, an aggregation model tailored to small molecules is thus needed.
 
 - Create a new workflow called for instance ”Metabolomics”.
-- Add an **Input File** node and configure it with one mzML file from the `Example_Data`►`Metabolomics`►`datasets`.
+- Add an **Input File** node and configure it with one mzML file from the {path}`Example_Data,Metabolomics,datasets`.
 - Add a **FeatureFinderMetabo** node (from **Community Nodes** > **OpenMS** > **Quantitation**) and
 connect the first output port of the **Input File** to the **FeatureFinderMetabo**.
 -  For an optimal result adjust the following settings. Please note that some of these are advanced parameters.
@@ -1660,13 +1658,13 @@ At the current state we found several metabolites in the individual maps but so
 - Open the Configure dialog of the **FileConverter** node and select the tab **OutputTypes**. In the drop down list for FileConverter.1.out select **featureXML**.
 - Add an **AccurateMassSearch** node (**Community Nodes** > **OpenMS** > **Utilities**) and connect the output of the **FileConverter** node to the first port of the **AccurateMassSearch** node.
 - Add four **Input File** nodes and configure them with the following files:
-  - `Example_Data` ► `Metabolomics` ► `databases` ► `PositiveAdducts.tsv`
+  - {path}`Example_Data,Metabolomics,databases,PositiveAdducts.tsv`
     This file specifies the list of adducts that are considered in the positive mode. Each line contains the formula and charge of an adduct separated by a semicolon (e.g. M+H;1+). The mass of the adduct is calculated automatically.
-  - `Example_Data` ► `Metabolomics` ► `databases` ► `NegativeAdducts.tsv`
+  - {path}`Example_Data,Metabolomics,databases,NegativeAdducts.tsv`
     This file specifies the list of adducts that are considered in the negative mode analogous to the positive mode.
-  - `Example_Data` ► `Metabolomics` ► `databases` ► `HMDBMappingFile.tsv`
+  - {path}`Example_Data,Metabolomics,databases,HMDBMappingFile.tsv`
     This file contains information from a metabolite database in this case from HMDB. It has three (or more) tab-separated columns: mass, formula, and identifier(s). This allows for an efficient search by mass.
-  - `Example_Data` ► `Metabolomics` ► `databases` ► `HMDB2StructMapping.tsv`
+  - {path}`Example_Data,Metabolomics,databases,HMDB2StructMapping.tsv`
     This file contains additional information about the identifiers in the mapping file. It has four tab-separated columns that contain the identifier, name, SMILES, and INCHI. These will be included in the result file. The identifiers in this file must match the identifiers in the `HMDBMappingFile.tsv`.
 - In the same order as they are given above connect them to the remaining input ports of the **AccurateMassSearch** node.
 - Add an **Output Folder** node and connect the first output port of the
@@ -1712,7 +1710,7 @@ Options to respect or replace ion charges or adducts allow for example:
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetaboliteAdductGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
+A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in {path}`Workflows,MetaboliteAdductGrouping.knwf`. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
 </div>
 
 #### Visualizing data

From bdc722c028fabb1e5630dac6b88a97c8fc2e46f5 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Date: Wed, 10 Aug 2022 12:48:44 +0200
Subject: [PATCH 125/183] more fixes

---
 .../openms-user-tutorial.md                   | 149 +++++++++---------
 1 file changed, 75 insertions(+), 74 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index f1cea74c..4453f1a1 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -559,29 +559,29 @@ improve handling and clarity of large workflows:
 
 **Metanodes** allow to bundle several nodes into a single **Metanode**.
 
-<div class="admonition task" name="html-admonition">
-  <p class="admonition-title task title"><b>Task</b></p>
+<div class="admonition task">
+  <p class="admonition-title task title">**Task**</p>
   Select multiple nodes (e.g. all nodes of the ZipLoop including the start and end node). To select a set of nodes, draw a rectangle around them with the left mouse button or hold <kbd>Ctrl</kbd> to add/remove single nodes from the selection.
-  <div class="admonition tip" name="html-admonition">
-    <p class="admonition-title"><b>Tip</b></p>
-    There is a <b>Select Loop</b> option when you right-click a node in a loop, that does exactly that for you. Then, open the
-    context menu (right-click on a node in the selection) and select <b>Create Metanode</b>. Enter a caption for the <b>Metanode</b>.
-    The previously selected nodes are now contained in the <b>Metanode</b>. Double-clicking on the <b>Metanode</b> will display
+  <div class="admonition tip">
+    <p class="admonition-title">**Tip**</p>
+    There is a **Select Loop** option when you right-click a node in a loop, that does exactly that for you. Then, open the
+    context menu (right-click on a node in the selection) and select **Create Metanode**. Enter a caption for the **Metanode**.
+    The previously selected nodes are now contained in the **Metanode**. Double-clicking on the **Metanode** will display
     the contained nodes in a new tab window.
   </div>
 </div>
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Create the Metanode to let it behave like an encapsulated single node. First select the <b>Metanode</b>, open the context
-menu (right-click) and select <b>Metanode</b> > <b>Wrap</b>. The differences between Metanodes and their wrapped counterparts
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Create the Metanode to let it behave like an encapsulated single node. First select the **Metanode**, open the context
+menu (right-click) and select **Metanode** > **Wrap**. The differences between Metanodes and their wrapped counterparts
 are marginal (and only apply when exposing user inputs and workflow variables). Therefore we suggest to use standard
 Metanodes to clean up your workflow and cluster common subparts until you actually notice their limits.
 </div>
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Undo the packaging. First select the (<b>Wrapped</b>) <b>Metanode</b>, open the context menu (right-click) and select <b>(Wrapped) Metanode</b> > <b>Expand</b>.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Undo the packaging. First select the (**Wrapped**) **Metanode**, open the context menu (right-click) and select **(Wrapped) Metanode** > **Expand**.
 </div>
 
 #### Advanced topic: R integration
@@ -596,7 +596,7 @@ you might skip this part.
 **R View (Table)** allows to seamlessly include R scripts into KNIME. We will
 demonstrate on a minimal example how such a script is integrated.
 
-<div class="admonition task" name="html-admonition">
+<div class="admonition task">
   <p class="admonition-title task-title">**Task**</p>
   <p>
 First we need some example data in KNIME, which we will generate using the **Data Generator** node. You can keep the
@@ -1719,28 +1719,28 @@ Options to respect or replace ion charges or adducts allow for example:
 |:--:|
 |Figure 38: Metabolite Adduct Decharger adduct grouping workflow. |
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in <code>Workflows</code> ► <code>MetaboliteAdductGrouping.knwf</code>. Run the workflow, inspect tool outputs and compare <b>AccurateMassSearch</b> results with and without adduct grouping.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+A modified metabolomics workflow with exemplary MetaboliteAdductDecharger use and parameters is provided in {path}`Workflows,MetaboliteAdductGrouping.knwf`. Run the workflow, inspect tool outputs and compare **AccurateMassSearch** results with and without adduct grouping.
 </div>
 
 #### Visualizing data
 
 Now that you have your data in KNIME you should try to get a feeling for the capabilities of KNIME.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Check out the <b>Molecule Type Cast</b> node (<b>Chemistry</b> > <b>Translators</b>) together with subsequent cheminformatics nodes (e.g. <b>RDKit From Molecule</b>(<b>Community Nodes</b> > <b>RDKit</b> > <b>Converters</b>)) to render the structural formula contained in the result table.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Check out the **Molecule Type Cast** node (**Chemistry** > **Translators**) together with subsequent cheminformatics nodes (e.g. **RDKit From Molecule**(**Community Nodes** > **RDKit** > **Converters**)) to render the structural formula contained in the result table.
 </div>
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Have a look at the <b>Column Filter</b> node to reduce the table to the interesting columns, e.g., only the Ids, chemical formula, and intensities.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Have a look at the **Column Filter** node to reduce the table to the interesting columns, e.g., only the Ids, chemical formula, and intensities.
 </div>
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Try to compute and visualize the m/z and retention time error of the different feature elements (from the input maps) of each consensus feature. Hint: A nicely configured <b>Math Formula (Multi Column)</b> node should suffice.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Try to compute and visualize the m/z and retention time error of the different feature elements (from the input maps) of each consensus feature. Hint: A nicely configured **Math Formula (Multi Column)** node should suffice.
 </div>
 
 #### Spectral library search
@@ -1749,9 +1749,9 @@ Identifying metabolites using only the accurate mass may lead to ambiguous resul
 
 Because these libraries tend to be large we don’t distribute them with OpenMS.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file {path}`ExampleData,Metabolomics,datasets,MetaboliteIDSpectraDBpositive.mzML` as input for your workflow. You can use the spectral library from {path}`ExampleData,Metabolomics,databases,MetaboliteSpectralDB.mzML` as second input. The first input file contains tandem spectra that are identified by the **MetaboliteSpectralMatcher**. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the **SplitCollectionColumn**, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the **ColumnRename** before it is stored in an Excel table. Make sure that you connect the **MzTabReader** port corresponding to the Small Molecule Section to the **Excel writer (XLS)**. Please select the ”add column headers” option in the **Excel writer (XLS)**).
 </div>
 
 (Figure_39)=
@@ -1771,9 +1771,9 @@ In metabolomics, matches between tandem spectra and spectral libraries are manua
 
 Here, we will use METLIN to manually validate metabolites.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the {path}`Example_Data,Metabolomics,datasets,MetaboliteIDSpectraDBpositive.mzML` in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
 </div>
 
 (Figure_40)=
@@ -1781,8 +1781,8 @@ Check in the .xlsx output from the Excel writer (XLS) if you can find glutathion
 |:--:|
 |Figure 40: Tandem spectrum of glutathione. Visualized in TOPPView.|
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 On the METLIN homepage search for **Name** Glutathione using the **Advanced Search**. See the [link](https://metlin.scripps.edu/landing_page.php?pgcontent=advanced_search). Note that free registration is required. Which collision energy (and polarity) gives the best (visual) match to your experimental spectrum in TOPPView? Here you can compare the fragmentation patterns in both spectra shown by the Intensity or relative Intensity, the m/z of a peak and the distance between peaks. Each distance between two peaks corresponds to a fragment of elemental composition (e.g., NH2 with the charge of one would have mass of two peaks of 16.023 Th).
 </div>
 
@@ -1805,11 +1805,11 @@ The node **SiriusAdapter** is able to work in different modes depending on the p
 
 By using a mzML and featureXML, SIRIUS gains a lot of additional information by using the OpenMS tools for preprocessing.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Construct the workflow as shown in <a href="#figure-42">Fig. 42</a>.
-<code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
-Use the file <code>MetaboliteDeNovoID.mzML</code> as input for your workflow.
+{path}`Example_Data,Metabolomics,datasets`
+Use the file `MetaboliteDeNovoID.mzML` as input for your workflow.
 </div>
 
 Below we show an example workflow for de novo identification (<a href="#figure-42">Fig. 42</a>). Here, the node **FeatureFinderMetabo** is used for feature detection to annotate analytes in mz, rt, intensity and charge. This is followed by adduct grouping, trying to asses possible adducts based on the feature space using the **MetaboliteAdductDecharger**. In addition, the **HighResPrecursorMassCorrector** can use the newly generated feature information to map MS2 spectra, which were measured on one of the isotope traces to the monoisotopic precursor. This helps with feature mapping and analyte identification in the **SiriusAdapter** due to the usage of additional MS2 spectra that belong to a specific feature.
@@ -1827,10 +1827,10 @@ The output consists of two mzTab files and an internal .ms file. One mzTab for S
 
 In this part of the metabolomics session we take a look at more advanced downstream analysis and the use of the statistical programming language R. As laid out in the introduction we try to detect a set of spike-in compounds against a complex blood background. As there are many ways to perform this type of analysis we provide a complete workflow.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Import the workflow from <code>Workflows</code> ► <code>metaboliteID.knwf</code> in KNIME:
-<b>File</b> > <b>Import KNIME Workflow...</b>
+**File** > **Import KNIME Workflow...**
 </div>
 
 The section below will guide you in your understanding of the different parts of the workflow. Once you understood the workflow you should play around and be creative. Maybe create a novel visualization in KNIME or R? Do some more elaborate statistical analysis? Note that some basic R knowledge is required to fully understand the processing in **R Snippet** nodes.
@@ -1843,9 +1843,9 @@ The following part is analogous to what you did for the simple metabolomics pipe
 
 The first part is identical to what you did for the simple metabolomics pipeline. Additionally, we convert zero intensities into NA values and remove all rows that contain at least one NA value from the analysis. We do this using a very simple **R Snippet** and subsequent **Missing Value filter** node.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Inspect the <b>R Snippet</b> by double-clicking on it. The KNIME table that is passed to an <b>R Snippet</b> node is available in R as a data.frame named <code>knime.in</code>. The result of this node will be read from the data.frame <code>knime.out</code> after the script finishes. Try to understand and evaluate parts of the script (Eval Selection). In this dialog you can also print intermediary results using for example the R command <code>head(knime.in)</code> or <code>cat(knime.in)</code> to the Console pane.
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Inspect the **R Snippet** by double-clicking on it. The KNIME table that is passed to an **R Snippet** node is available in R as a data.frame named <code>knime.in</code>. The result of this node will be read from the data.frame <code>knime.out</code> after the script finishes. Try to understand and evaluate parts of the script (Eval Selection). In this dialog you can also print intermediary results using for example the R command <code>head(knime.in)</code> or <code>cat(knime.in)</code> to the Console pane.
 </div>
 
 #### Statistical analysis
@@ -1868,8 +1868,8 @@ KNIME supports multiple nodes for interactive visualization with interrelated ou
 - The **Scatter Plot** node (from the **Views** repository) enables interactive visualization of the logarithmized values as a volcano plot: the log-transformed values can be chosen in the ‘Column Selection’ tab of the plot view. Data points can be selected in the plot and highlighted via the menu option. The highlighting transfers to all other interactive nodes connected to the same data table. In our case, selection and the highlighting will also occur in the **Interactive Table** node (from the **Views** repository).
 - Output of the interactive table can then be filtered via the ”HiLite” menu tab. For example, we could restrict shown rows to points highlighted in the volcano plot.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Inspect the nodes of this section. Customize your visualization and possibly try to visualize other aspects of your data.
 </div>
 
@@ -1909,13 +1909,13 @@ Following the identification, quantification and statistical analysis our data i
 |:--:|
 |Figure 43:  Data preparation for reporting|
 
-<div class="admonition question" name="html-admonition">
-<p class="admonition-title question-title"><b>Question</b></p>
-What happens if we use a <i>Left Outer Join</i>, <i>Right Outer Join</i> or <i>Full Outer Join</i> instead of the <i>Inner Join</i>?
+<div class="admonition question">
+<p class="admonition-title question-title">**Question**</p>
+What happens if we use a *Left Outer Join*, *Right Outer Join* or *Full Outer Join* instead of the *Inner Join*?
 </div>
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Inspect the output of the join operation after the Molecule Type Cast and RDKit molecular structure generation.
 </div>
 
@@ -1934,7 +1934,7 @@ OpenSWATH has been fully integrated since OpenMS 1.10 [^4]<sup>,</sup> [^2]<sup>
 
 ### Installation of mProphet
 
-[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in <code>External _Tools</code> ► <code>mProphet</code>. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
+[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in {path}`External_Tools,mProphet`. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
 PyProphet, a much faster reimplementation of the mProphet algorithm is available from [PyPI](https://pypi.python.org/pypi/pyprophet/). The usage of pyprophet instead of mProphet is suggested for large-scale applications.
 
 mProphet will be used in this tutorial.
@@ -2555,15 +2555,16 @@ OpenMS has a `ProteaseDB` class containing a list of enzymes which can be used f
 
 ```python
 # from here pyopenms is needed   
-    # get available enzymes from ProteaseDB
- 
-    all_enzymes = []  
-    p_db=ProteaseDB().getAllNames(all_enzymes)  
+# get available enzymes from ProteaseDB
 
- 
-    # concatenate them to the enzyme argument. 
-    parser.add_argument('-enzyme', dest='enzyme', help='Enzymes which can be used for digestion: '+ ', '.join(map(bytes.decode, all_enzymes)))
+all_enzymes = []  
+p_db=ProteaseDB().getAllNames(all_enzymes)  
+
+
+# concatenate them to the enzyme argument. 
+parser.add_argument('-enzyme', dest='enzyme', help='Enzymes which can be used for digestion: '+ ', '.join(map(bytes.decode, all_enzymes)))
 ```
+
 #### Loading data structures with pyOpenMS
 
 We already scripted enzymatic digestion with the `AASequence` and `EnzymaticDigest` (see above). To make this even easier, we can use an existing class in OpenMS, called `ProteaseDigestion`.
@@ -2576,8 +2577,8 @@ digestor.setEnzyme(options.enzyme)
 digestor.setMissedCleavages(options.missed_cleavages)
 # call the ProteaseDigestion::digest function
 # which will return the number of discarded digestions products
-# and fill the current_digest list with digestes peptide sequences
-digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, → options.max_length)
+# and fill the current_digest list with digested peptide sequences
+digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, options.max_length)
 ```
 
 The next step is to use FASTAFile class to read the fasta input:
@@ -2695,8 +2696,8 @@ python ProteinDigestor.py -in mini_example.fasta -out mini_example_out.idXML -en
 
 #### Bonus task
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Implement all other 184 TOPP tools using pyOpenMS.
 </div>
 
@@ -2731,9 +2732,9 @@ The created qcML files will not have much to show for, basic as they are. So we
 
 There are two other basic plots which we almost always might want to look at before judging the quality of a mass spectrometry run and its identifications: the **total ion current** (TIC) and the **PSM mass error** (Mass accuracy), which we have available as pre-packaged QC metanodes.
 
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
-Import the workflow from <code>Workflows</code> ► <code>Quality Control</code> ► <code>QC Metanodes.zip</code> by navigating to <b>File</b> > <b>Import KNIME Workflow...</b>
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
+Import the workflow from {path}`Workflows,Quality Control,QC Metanodes.zip` by navigating to **File** > **Import KNIME Workflow...**
 </div>
 
 - Copy the **Mass accuracy** metanode into the workflow behind the **QCEmbedder** node and connect it. The qcML will be passed on and the Mass accuracy plots added. The information needed was already collected by the **QCCalculator**.
@@ -2760,8 +2761,9 @@ Press **Eval script** to execulte the script.
 ```{note}
 To have a peek into what our qcML now looks like for one of the **ZipLoop** iterations, we can add an **Output Folder** node from **Community Nodes** > **GenericKnimeNodes** > **IO** and set its destination parameter to somewhere we want to find our intermediate qcML files in, for example **tmp** > **qcxlfq**. If we now connect the last metanode with the Output Folder and restart the workflow, we can start inspecting the qcML files.
 ```
-<div class="admonition task" name="html-admonition">
-<p class="admonition-title task-title"><b>Task</b></p>
+
+<div class="admonition task">
+<p class="admonition-title task-title">**Task**</p>
 Find your first created qcML file and open it with the browser (not IE), and the contained QC parameters will be rendered for you.
 </div>
 
@@ -2796,6 +2798,8 @@ ggplot(knime.in, aes(x=peptide_charge)) +
 |:--:|
 |Figure 50: QC with new metric.|
 
+foo
+
 ### Set QC metrics
 
 Besides monitoring the quality of each individual mass spectrometry run analysis, another capability of QC with OpenMS and qcML is to monitor the complete set. The easiest control is to compare mass spectrometry runs which should be similar, e.g. technical replicates, to spot any aberrations in the set.
@@ -2810,18 +2814,15 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 
 (Figure_51)=
 |![QC set creation from ZipLoop](../images/openms-user-tutorial/quality-control/qc_set.png)|
-|:-----:|
+|:--:|
 |Figure 51: QC set creation from ZipLoop.|
 
-foo
 
-<div class="admonition task" name="html-admonition">
+<div class="admonition task" name="taskX">
 <p class="title">**Task**</p>
 For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
 </div>
 
-foo
-
 ## Troubleshooting guide
 
 This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the FAQ first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:

From 1e22f15a3fd0e68576ae40acae3607f8d3564508 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 10 Aug 2022 21:15:00 +0930
Subject: [PATCH 126/183] cleaning up warnings

---
 docs/installations/installation-on-macos.md          |  2 +-
 .../command-line-interface.md                        |  2 +-
 .../topp-tools/introduction-to-topp.md               |  2 +-
 docs/quick-reference/contributor-faq.md              |  6 +++---
 docs/quick-reference/developer-faq.md                |  8 ++++----
 docs/quick-reference/glossary.md                     |  4 ++--
 .../guides/contributors-quickstart-guide.md          | 10 +++++-----
 .../guides/user-quickstart-guide.md                  |  8 +++-----
 .../openms-user-tutorial.md                          | 12 ++++++------
 9 files changed, 26 insertions(+), 28 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 7afcdc7c..5ada0abd 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -39,7 +39,7 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 ## Install via Conda or Bioconda
 
-Follow the [instructions](installation-on-gnu-linux.md#install-via-conda) .
+Follow the <a href="installation-on-gnu-linux.md#install-via-conda">instructions</a> .
 
 ## Known Issues
 
diff --git a/docs/openms-applications-and-tools/command-line-interface.md b/docs/openms-applications-and-tools/command-line-interface.md
index 2d716ba4..27d86f29 100644
--- a/docs/openms-applications-and-tools/command-line-interface.md
+++ b/docs/openms-applications-and-tools/command-line-interface.md
@@ -19,7 +19,7 @@ Command line calls will depend on the TOPP tools used, as each TOPP tool has its
   Create an INI file using the `-write_ini` file argument.
   Create an INI file with this call:
   `<insert TOPP tool> -write_ini <insert output INI File>`
-  If you want a visual tool to assist setting parameters, use [INIFileEditor](graphical-topp-tools/ini-file-editor.md), an application provided when you download OpenMS.  Otherwise, you can set the parameters from the command line.
+  If you want a visual tool to assist setting parameters, use [INIFileEditor](../openms-applications-and-tools/openms-applications/ini-file-editor.md), an application provided when you download OpenMS.  Otherwise, you can set the parameters from the command line.
 - `-help`
 
   Get information about basic options related to the tool using the -help parameter. For more advanced options (algorithmic parameters), use `--help`.
diff --git a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
index 33e416ad..902b34f9 100644
--- a/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
+++ b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md
@@ -3,7 +3,7 @@ Introduction to TOPP
 
 **TOPP - The OpenMS Pipeline** is a set of tools for the analysis of HPLC-MS data. These tools can be either:
 
-- [Executed from the command line](../openms-applications-and-tools/command-line-interface.md) or,
+- [Executed from the command line](../../openms-applications-and-tools/command-line-interface.md) or,
 - Applied individually using OpenMS graphical applications.
 - Applied in sequence as a workflow using a workflow editor such as KNIME, Nextflow or Galaxy.
 
diff --git a/docs/quick-reference/contributor-faq.md b/docs/quick-reference/contributor-faq.md
index b6844b8f..286a2baa 100644
--- a/docs/quick-reference/contributor-faq.md
+++ b/docs/quick-reference/contributor-faq.md
@@ -9,13 +9,13 @@ The following section provides general information to new contributors.
 
 ### I am new to OpenMS. What should I do first?
 
-* Check out the development version of OpenMS (see OpenMS [releases and installers](downloads/releases.md)).
+* Check out the development version of OpenMS (see OpenMS <a href="../downloads.md#openms-releases">releases and installers</a>).
 * Build OpenMS according to the installation instructions.
 * Read the [OpenMS Coding Conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
-* Read the [OpenMS Tutorial](../tutorials/user-tutorial.md).
+* Read the [OpenMS User Tutorial](../tutorials-and-quickstart-guides/openms-user-tutorial.md).
 * Create a GitHub account.
 * Subscribe to the [open-ms-general](https://sourceforge.net/projects/open-ms/lists/open-ms-general) 
-or [contact us](../contact-us.md).
+or [contact us](../quick-reference/contact-us.md).
 
 ### What is the difference between an OpenMS tool and util?
 
diff --git a/docs/quick-reference/developer-faq.md b/docs/quick-reference/developer-faq.md
index ca82b838..5f88a4f6 100644
--- a/docs/quick-reference/developer-faq.md
+++ b/docs/quick-reference/developer-faq.md
@@ -10,12 +10,12 @@ The following section provides general information to new contributors.
 ### I am new to OpenMS. What should I do first?
 
 * Check out the development version of OpenMS (see website).
-* Build OpenMS by following the [installation instructions]() or [from source](../installations/build-openms-from-source.md).
+* Build OpenMS by following the installation instructions or [from source](../develop-with-openms/build-openms-from-source.md).
 * Read the [OpenMS Coding Conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html)
-* Read the [OpenMS Tutorial](../tutorials/user-tutorial.md).
+* Read the [OpenMS User Tutorial](../tutorials-and-quickstart-guides/openms-user-tutorial.md).
 * Create a GitHub account.
 * Subscribe to the [open-ms-general](https://sourceforge.net/projects/open-ms/lists/open-ms-general) 
-  or [contact-us](../contact-us.md).
+  or [contact-us](../quick-reference/contact-us.md).
 
 ### What is the difference between an OpenMS tool and util?
 
@@ -377,7 +377,7 @@ Test if everything worked by calling `make doc_param_internal`. The command line
 
 ### How to contribute a bug fix?
 
-Read [contributor quickstart guide](../guides/contributors-quickstart-guide.md).
+Read [contributor quickstart guide](../tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md).
 
 ### How can I profile my code?
 
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 4169b814..a03d58ac 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -7,7 +7,7 @@ A glossary of common terms used throughout OpenMS documentation.
 :sorted:
 
 LC-MS
-  [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry).
+  <a href="../introduction/background.md#liquid-chromatography-lc">Liquid Chromatography(LC)</a> and <a href="../introduction/background.md#mass-spectrometry">Mass Spectrometry(MS)</a>.
 
 peptides
   A short chain of amino acids.
@@ -86,7 +86,7 @@ UTILS
   analysis pipelines. More information is present in [OpenMS UTILS Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html).
 
 TOPPView
-  TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.md).
+  TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](../openms-applications-and-tools/visualize-with-openms.md).
 
 [Nightly Snapshot](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html)
   Untested installers and containers are known as the nightly snapshot.
diff --git a/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
index a3b72a60..989aa9da 100644
--- a/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
+++ b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
@@ -3,11 +3,11 @@ Contributor's Quick Start Guide
 
 To contribute to OpenMS:
 
-- Familiarise yourself with the [OpenMS online documentation](../index.rst).
-- Learn how to [build OpenMS](../installations/build-openms-from-source.md).
+- Familiarise yourself with the [OpenMS online documentation](../../index.rst).
+- Learn how to [build OpenMS](../../develop-with-openms/build-openms-from-source.md).
 - Check out the [OpenMS tutorial for developers](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/OpenMS_tutorial.html).
 
-For any questions, please [contact us](../contact-us.md).
+For any questions, please [contact us](../../quick-reference/contact-us.md).
 
 ## Technical documentation
 
@@ -67,8 +67,8 @@ Nightly tests: [CDASH](http://cdash.openms.de/index.php?project=OpenMS).
 
 Consider the following resources for further information:
 
-- **Guidelines for adding new dependency libraries**: View the guidelines for [adding new dependency libraries](../additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md).
+- **Guidelines for adding new dependency libraries**: View the guidelines for [adding new dependency libraries](../../contribute-to-openms/advanced/developer-guidelines-for-adding-new-dependent-libraries.md).
 -  **Experimental installers**: We automatically build installers for different platforms. These usually contain
    unstable or partially untested code.
    The nightly (unstable) installers are available at the [build archive](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/nightly/).
-- **Developer FAQ**: Visit the [Developer FAQ](../faqs/developer-faq.md) to get answers to frequently asked questions.
+- **Developer FAQ**: Visit the [Developer FAQ](../../quick-reference/developer-faq.md) to get answers to frequently asked questions.
diff --git a/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md
index 71d07e42..3449b6da 100644
--- a/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md
+++ b/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md
@@ -19,7 +19,7 @@ Before using OpenMS, become familiar with the following terms:
 |--------------------|-------------|
 |**TOPPView**        |A tool that is used to view and explore {term}`LC-MS` data, alignments, groups, peptide identifications, and more.|
 |**TOPPAS**          |A graphical workflow design tool that is used to create pipelines from all {term}`TOPP tools` (and {term}`UTILS`).|
-|**TOPP tools**      |A set of command line tools. Each of these command line tools is a building block of an analysis pipeline and are chained together in a way that fits the requirements of the user. The {term}`TOPP tools` are accessible from a command prompt/shell or via {term}`TOPPAS`. See also: [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md) and [TOPP documentation](../../topp-and-utils/topp-and-utils.md)|
+|**TOPP tools**      |A set of command line tools. Each of these command line tools is a building block of an analysis pipeline and are chained together in a way that fits the requirements of the user. The {term}`TOPP tools` are accessible from a command prompt/shell or via {term}`TOPPAS`. |
 |**UTILS**           |Besides {term}`TOPP`, OpenMS offers range of other tools. They are not included in {term}`TOPP` as they are not part of typical analysis pipelines. A set of command line utilities, similar to {term}`TOPP tools`, mostly used during pipeline construction or parameter optimization. |
 
 ```{seealso}
@@ -37,8 +37,6 @@ Please find more information about using {term}`KNIME` in [KNIME tutorial](../..
 
 A good start are the example pipelines (select **File** > **Open example file** within {term}`TOPPAS`).
 
-Read the documentation of the tools see [TOPP tutorial](../../tutorials/TOPP/TOPP-tutorial.md), [TOPP documentation](../../topp-and-utils/topp-and-utils.md) and the one of ([TOPPAS tutorial](../../tutorials/TOPPAS/TOPPAS-tutorial.md)).
-
 Alternatively, use the command line and call tools directly. In this case, you'll probably want to use some type of shell
 script for automation.
 
@@ -59,7 +57,7 @@ The default parameters of each tool can usually be tweaked to fit the data and i
 
    e.g. `FileFilter -write_ini filefilter.ini`
 
-   Now, edit the INI file (which is a XML file) using the [INIFileEditor](../../topp-and-utils/ini-file-editor.md), which is another GUI tool shipped with
+   Now, edit the INI file (which is a XML file) using the [INIFileEditor](../../openms-applications-and-tools/openms-applications/ini-file-editor.md), which is another GUI tool shipped with
    OpenMS and similar to the one build into {term}`TOPPAS`.
 
 ### How do I feed the INI file to a Tool?
@@ -74,5 +72,5 @@ The default parameters of each tool can usually be tweaked to fit the data and i
 ### What parameters to set and to what value?
 
 The answer is complex, in general, read the tool description, change the parameters and compare the results using
-{term}`TOPPView` if possible. If that does not help, [contact us](../../contact-us.md). Please include all the necessary
+{term}`TOPPView` if possible. If that does not help, [contact us](../../quick-reference/contact-us.md). Please include all the necessary
 details we need in order to help you.
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index bd47316c..cef6d884 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -415,7 +415,7 @@ Those *knwf* files can again be imported by selecting:
 
 ```{note}
 For your convenience we added all workflows discussed in this tutorial to the **Workflows** folder on the USB Stick.
- Additionally, the workflow files can be found on [workflow downloads](../downloads.md#workflows). If you want to check
+ Additionally, the workflow files can be found on <a href="../downloads.md#workflows">workflow downloads</a>. If you want to check
  your own workflow by comparing it to the solution or got stuck, simply import the full workflow from the corresponding
  *knwf* file and after that double-click it in your KNIME Workflow repository to open it.
 ```
@@ -515,7 +515,7 @@ In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** d
 Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[^7]
 or CDK[^8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
 In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
-Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string C[C@H](N)C(O)=O. As we will discuss later, all OpenMS tools that perform metabolite
+Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string "C[C@H](N)C(O)=O". As we will discuss later, all OpenMS tools that perform metabolite
 identification will report SMILES as part of their result, which can then be further processed and visualized using RDKit
 and KNIME.
 
@@ -661,7 +661,7 @@ different concentrations. [^10]
   and we have a very basic peptide identification workflow.
 
   ```{note}
-  You might also want to save your new identification workflow under a different name. Have a look at [duplicating workflows](#duplicating-workflows)
+  You might also want to save your new identification workflow under a different name. Have a look at <a href="#duplicating-workflows>duplicating workflows</a>
   for information on how to create copies of workflows.
   ```
 - The result of a single OMSSA run is basically a number of peptide-spectrum-matches (PSM) with a score each, and these
@@ -748,7 +748,7 @@ FDR of < 1 %.
 
 ```{note}
 If you are ahead of the tutorial or later on, you can further improve your FDR identification workflow by a so-called
-consensus identification using several search engines. Otherwise, just continue with [quantification](#quantification).
+consensus identification using several search engines. Otherwise, just continue with <a href="#quantification">quantification</a>.
 ```
 
 It has become widely accepted that the parallel usage of different search engines can increase peptide identification
@@ -931,7 +931,7 @@ against the MS2 from the original data (**Input Files** node with all mzMLs foll
 If you want to reproduce the results at home, you have to download the iPRG data in mzML format and perform peak picking on it or convert and pick the raw data with `msconvert`.
 ```
 
-Afterwards, the results are scored using the **FalseDiscoveryRate** node and filtered to obtain only unique peptides (**IDFilter**) since `MSstats` does not support shared peptides, yet. The quantification is achieved by using the **FeatureFinderCentroided** node, which performs the feature detection on the samples (maps). In the end the quantification results are combined with the filtered identification results (**IDMapper**). In addition, a linear retention time alignment is performed (**MapAlignerPoseClustering**), followed by the feature linking process (**FeatureLinkerUnlabledQT**). The **ConsensusMapNormalizer**s is used to normalize the intensities via robust regression over a set of maps and the **IDConflictResolver** assures that only one identification (best score) is associated with a feature. The output of this workflow is a consensusXML file, which can now be converted using the **MSstatsConverter** (see [Conversion and downstream analysis](openms-user-tutorial.md#conversion-and-downstream-analysis) section).
+Afterwards, the results are scored using the **FalseDiscoveryRate** node and filtered to obtain only unique peptides (**IDFilter**) since `MSstats` does not support shared peptides, yet. The quantification is achieved by using the **FeatureFinderCentroided** node, which performs the feature detection on the samples (maps). In the end the quantification results are combined with the filtered identification results (**IDMapper**). In addition, a linear retention time alignment is performed (**MapAlignerPoseClustering**), followed by the feature linking process (**FeatureLinkerUnlabledQT**). The **ConsensusMapNormalizer**s is used to normalize the intensities via robust regression over a set of maps and the **IDConflictResolver** assures that only one identification (best score) is associated with a feature. The output of this workflow is a consensusXML file, which can now be converted using the **MSstatsConverter** (see <a href="#conversion-and-downstream-analysis">Conversion and downstream analysis</a> section).
 
 #### Experimental design
 
@@ -2728,7 +2728,7 @@ Import the workflow from <code>Workflows</code> ► <code>Quality Control</code>
 - Copy the **Mass accuracy** metanode into the workflow behind the **QCEmbedder** node and connect it. The qcML will be passed on and the Mass accuracy plots added. The information needed was already collected by the **QCCalculator**.
 - Do the same with the **TIC** metanode so that your qcML file will get passed on and enriched on each step.
 
-R Dependencies: This section requires that the R packages `ggplot2` and scales are both installed. This is the same procedure as in this [section](#advanced-visualization). In case that you use an R installation where one or both of them are not yet installed, open the **R Snippet** nodes inside the metanodes you just used (double-click). Edit the script in the *R Script* text editor from:
+R Dependencies: This section requires that the R packages `ggplot2` and scales are both installed. This is the same procedure as in this <a href="#advanced-visualization">section</a>. In case that you use an R installation where one or both of them are not yet installed, open the **R Snippet** nodes inside the metanodes you just used (double-click). Edit the script in the *R Script* text editor from:
 
 ```r
 #install.packages("ggplot2")  

From 1803a5d348a957ab0886f7e46b9a57214fee64d3 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 10 Aug 2022 21:34:20 +0930
Subject: [PATCH 127/183] deleted files not used and added file to index.rst

---
 docs/graphical-topp-tools/topp.md     | 22 -----------------
 docs/graphical-topp-tools/toppas.md   | 30 -----------------------
 docs/graphical-topp-tools/toppview.md | 34 ---------------------------
 docs/index.rst                        |  1 +
 4 files changed, 1 insertion(+), 86 deletions(-)
 delete mode 100644 docs/graphical-topp-tools/topp.md
 delete mode 100644 docs/graphical-topp-tools/toppas.md
 delete mode 100644 docs/graphical-topp-tools/toppview.md

diff --git a/docs/graphical-topp-tools/topp.md b/docs/graphical-topp-tools/topp.md
deleted file mode 100644
index 7309d620..00000000
--- a/docs/graphical-topp-tools/topp.md
+++ /dev/null
@@ -1,22 +0,0 @@
-TOPP
-===
-
-**TOPP - The OpenMS Proteomics Pipeline** is a pipeline for the analysis of HPLC-MS data. It consists of several small
-applications that can be chained to create analysis pipelines tailored for a specific problem.
-
-The TOPP tools are divided into several subgroups, like graphical tools, file handling, signal processing and
-preprocessing, quantitation, map alignment, protein/peptide identification, protein/peptide processing, targeted
-experiments and OpenSWATH, peptide property prediction, cross-linking, quality-control, among a few.
-
-Few of the graphical tools are explained below:
-
-```{toctree}
-:maxdepth: 1
-
-toppview
-toppas
-ini-file-editor
-swathwizard
-```
-
-For advanced documentation on every TOPP tool, see the [OpenMS TOPP API Reference](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html).
diff --git a/docs/graphical-topp-tools/toppas.md b/docs/graphical-topp-tools/toppas.md
deleted file mode 100644
index cd496144..00000000
--- a/docs/graphical-topp-tools/toppas.md
+++ /dev/null
@@ -1,30 +0,0 @@
-TOPPAS
-======
-
-An assistant for GUI-driven TOPP workflow design.
-
-**TOPPAS** allows to create, edit, open, save, and run TOPP workflows. Pipelines can be created conveniently in a GUI by
-means of mouse interactions. The parameters of all involved tools can be edited within the application and are also
-saved as part of the pipeline definition in the `.toppas` file. Furthermore, TOPPAS interactively performs validity
-checks during the pipeline editing process, in order to make it more difficult to create an invalid workflow. Once set
-up and saved, a workflow can also be run without the GUI using the `ExecutePipeline` TOPP tool.
-
-The following figure shows a simple example pipeline that has just been created and executed successfully:
-
-![TOPPAS simple example](../images/topp/TOPPAS_simple_example.png)
-
-More information about TOPPAS can be found in the [TOPPAS tutorial](../tutorials/TOPP/TOPPAS-tutorial.md).
-
-**The command line parameters of this tool are**:
-
-```bash
-TOPPAS -- An assistant for GUI-driven TOPP workflow design.
-
-Usage:
- TOPPAS [options] [files]
-
-Options are:
-  --help           Shows this help
-  --debug          Enables debug messages
-  -ini <File>      Sets the INI file (default: ~/.TOPPAS.ini)
-```
diff --git a/docs/graphical-topp-tools/toppview.md b/docs/graphical-topp-tools/toppview.md
deleted file mode 100644
index 0b001e51..00000000
--- a/docs/graphical-topp-tools/toppview.md
+++ /dev/null
@@ -1,34 +0,0 @@
-TOPPView
-=======
-
-**TOPPView** is a viewer for MS and HPLC-MS data. It can be used to inspect files in mzML, mzData, mzXML and several other
-file formats. It also supports viewing data from an OpenMS database. The following figure shows two instances of TOPPView
-displaying a HPLC-MS map and a MS raw spectrum:
-
-![TOPPView](../images/topp/TOPPView.png)
-
-More information about TOPPView can be found in the [TOPP tutorial](../tutorials/TOPP/TOPP-tutorial.md).
-
-**The command line parameters of this tool are**:
-
-```bash
-TOPPView -- A viewer for mass spectrometry data.
-
-Usage:
- TOPPView [options] [files]
-
-Options are:
-  --help           Shows this help
-  -ini <File>      Sets the INI file (default: ~/.TOPPView.ini)
-  --force          Forces scan for new tools/utils
-
-Hints:
- - To open several files in one window put a '+' in between the files.
- - '@bw' after a map file displays the dots in a white to black gradient.
- - '@bg' after a map file displays the dots in a grey to black gradient.
- - '@b'  after a map file displays the dots in black.
- - '@r'  after a map file displays the dots in red.
- - '@g'  after a map file displays the dots in green.
- - '@m'  after a map file displays the dots in magenta.
- - Example: 'TOPPView 1.mzML + 2.mzML @bw + 3.mzML @bg'
-```
diff --git a/docs/index.rst b/docs/index.rst
index 19ff7601..db110e79 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -98,6 +98,7 @@ Contents
    contribute-to-openms/write-and-label-github-issues.md
    contribute-to-openms/adding-new-tool-to-topp.md
    contribute-to-openms/pull-request-checklist.md
+   contribute-to-openms/reporting-bugs-and-issues.md
    contribute-to-openms/advanced.md
 
 .. toctree::

From 9871093cec3ea72cf9b41457ebb21df705d8ccce Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 17:26:16 +0930
Subject: [PATCH 128/183] added css

---
 .vscode/dryrun.log     |  1 +
 .vscode/targets.log    | 16 +++++++++-------
 _static/css/custom.css |  8 ++++++++
 3 files changed, 18 insertions(+), 7 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 84d7215f..14c7e083 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,5 +1,6 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
+ 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 7c045d2e..6beb88fd 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -6,8 +6,9 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # PARTICULAR PURPOSE.
 
 # This program built for i386-apple-darwin11.3.0
+ 
 
-# Make data base, printed on Wed Aug 10 19:42:05 2022
+# Make data base, printed on Thu Aug 11 17:23:22 2022
 
 # Variables
 
@@ -35,6 +36,7 @@ _ = /usr/bin/make
 MAKEFILE_LIST :=  Makefile
 # makefile (from `Makefile', line 9)
 BUILDDIR = build
+ 
 # environment
 __CFBundleIdentifier = com.microsoft.VSCode
 # environment
@@ -52,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.eHpvsLtI7S/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.1n81pfm3w3/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.INVvcwEPqt/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.WI4LjcMKoI/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -150,7 +152,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 1376
+VSCODE_PID = 2497
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -160,7 +162,7 @@ VSCODE_PID = 1376
 
 # Directories
 
-# . (device 16777221, inode 12923647332): 17 files, no impossibilities.
+# . (device 16777220, inode 12923647332): 17 files, no impossibilities.
 
 # 17 files, no impossibilities in 1 directories.
 
@@ -199,6 +201,7 @@ all: Makefile
 # automatic
 # ? := Makefile
 # variable set hash-table stats:
+ 
 # Load=8/32=25%, Rehash=0, Collisions=2/16=12%
 #  commands to execute (from `Makefile', line 21):
 	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
@@ -250,7 +253,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
- 
-# Finished Make data base on Wed Aug 10 19:42:05 2022
+# Finished Make data base on Thu Aug 11 17:23:22 2022
 
  
diff --git a/_static/css/custom.css b/_static/css/custom.css
index 44a14cb6..f583e338 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -30,6 +30,14 @@ p.question-title {
   mask-size: 90%;
   background-color: var(--color-admonition-title);
 }
+
+div.admonition.task p::before {
+  -webkit-mask-image: var(--icon-task) !important;
+  mask-image: var (--icon-task) !important;
+  -webkit-mask-size: 90%;
+  mask-size: 90%;
+  background-color: var(--color-admonition-title);
+}
  
 span.pathsep_triangle {
   margin-left: 2px !important;

From a4109760377293a8777898d2cd91e8518640b1e2 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 19:19:21 +0930
Subject: [PATCH 129/183] glossary editsand edits to custom.css

---
 _static/css/custom.css                        | 15 +++++-----
 docs/quick-reference/glossary.md              | 30 +++++++++++++++++++
 .../openms-user-tutorial.md                   | 27 ++++++++---------
 3 files changed, 51 insertions(+), 21 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index f583e338..c098aff7 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -16,6 +16,9 @@ div.highlight {
 p.question-title {
   background-color: #89bd5669 !important;
 }
+div.admonition.question p {
+  background-color: #89bd5669 !important;
+}
 
 .question-title::before {
   -webkit-mask-image: var(--icon-question) !important;
@@ -23,7 +26,7 @@ p.question-title {
   background-color:#48983f !important;
 }
 
-.task-title::before {
+div.admonition.task p::before {
   -webkit-mask-image: var(--icon-task) !important;
   mask-image: var (--icon-task) !important;
   -webkit-mask-size: 90%;
@@ -31,12 +34,10 @@ p.question-title {
   background-color: var(--color-admonition-title);
 }
 
-div.admonition.task p::before {
-  -webkit-mask-image: var(--icon-task) !important;
-  mask-image: var (--icon-task) !important;
-  -webkit-mask-size: 90%;
-  mask-size: 90%;
-  background-color: var(--color-admonition-title);
+div.admonition.question p::before {
+  -webkit-mask-image: var(--icon-question) !important;
+  mask-image: var(--icon-question) !important;
+  background-color:#48983f !important;
 }
  
 span.pathsep_triangle {
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index a03d58ac..c604234d 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -147,4 +147,34 @@ TOPPAS
 
 chromatogram
   A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time.
+
+KNIME
+  An advanced workflow editor which OpenMS provides a plugin for.
+
+SILAC
+  Stands for Stable isotope labeling using amino acids in cell culture.
+
+iTRAQ
+  Stands for Isobaric tags for relative and absolute quantitation.
+
+TMT
+  Tandem Mass Tag (TMT) is a mass spectrometry based system designed to identify and quantify proteins in different samples.
+
+SRM
+  Selected reation monitoring is a mass spectrometry technique for small molecule analysis.
+
+SWATH
+  Stands for Sequential acquisition of all theoretical fragment ion spectra.
+
+OpenMS API
+  An interface that allows developers to use OpenMS core library classes and methods. 
+
+TOPPAS.app
+  A deprecated workflow editor.
+
+RT
+  Retention time.
+
+
+
 ```
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index cef6d884..087e7a74 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -11,7 +11,7 @@ OpenMS User Tutorial
 
 - This tutorial was designed for use in a hands-on tutorial session but can also be worked through at home using the online resources. You will become familiar with some of the basic functionalities of OpenMS/TOPP, TOPPView, as well as KNIME and learn how to use a selection of TOPP tools used in the tutorial workflows.
 
-- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository [OpenMS/Tutorials](github.com/OpenMS/Tutorials).
+- If you are attending the tutorial and received a USB stick, all sample data referenced in this tutorial can be found in the {path}`C:,Example_Data` folder, on the USB stick, or released online on our GitHub repository [OpenMS/Tutorials](https://www.github.com/OpenMS/Tutorials).
 
 ## Getting Started
 
@@ -40,7 +40,7 @@ Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
 open, you might need to move them from **Applications** > {{ '**OpenMS-{0}**'.format(version) }} to e.g. your Desktop and back.
 ```
-On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](www.openms.de/documentation) website.
+On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 
 ```{note}
 If you have installed OpenMS on Linux or macOS via your package
@@ -2543,13 +2543,12 @@ The parameters are being read from the command line by the function `handle_args
 OpenMS has a `ProteaseDB` class containing a list of enzymes which can be used for digestion of proteins. You can add this to the `argparse` code to be able to see the usable enzymes. From this point onward, pyOpenMS is required.
 
 ```python
-# from here pyopenms is needed   
+    # from here pyopenms is needed   
     # get available enzymes from ProteaseDB
  
     all_enzymes = []  
     p_db=ProteaseDB().getAllNames(all_enzymes)  
 
- 
     # concatenate them to the enzyme argument. 
     parser.add_argument('-enzyme', dest='enzyme', help='Enzymes which can be used for digestion: '+ ', '.join(map(bytes.decode, all_enzymes)))
 ```
@@ -2558,15 +2557,15 @@ OpenMS has a `ProteaseDB` class containing a list of enzymes which can be used f
 We already scripted enzymatic digestion with the `AASequence` and `EnzymaticDigest` (see above). To make this even easier, we can use an existing class in OpenMS, called `ProteaseDigestion`.
 
 ```python
-# Use the ProteaseDigestion class
-# set the enzyme used for digestion and the number of missed cleavages
-digestor = ProteaseDigestion()
-digestor.setEnzyme(options.enzyme)
-digestor.setMissedCleavages(options.missed_cleavages)
-# call the ProteaseDigestion::digest function
-# which will return the number of discarded digestions products
-# and fill the current_digest list with digestes peptide sequences
-digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, → options.max_length)
+    # Use the ProteaseDigestion class
+    # set the enzyme used for digestion and the number of missed cleavages
+    digestor = ProteaseDigestion()
+    digestor.setEnzyme(options.enzyme)
+    digestor.setMissedCleavages(options.missed_cleavages)
+    # call the ProteaseDigestion::digest function
+    # which will return the number of discarded digestions products
+    # and fill the current_digest list with digestes peptide sequences
+    digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, → options.max_length)
 ```
 
 The next step is to use FASTAFile class to read the fasta input:
@@ -2899,7 +2898,7 @@ xattr -r -d com.apple.quarantine /Applications/OpenMS-2.7.0
 If your questions could not be answered by the FAQ, please feel free to turn to our developers via one of the following means:
 
 - File an issue on [GitHub](https://github.com/OpenMS/OpenMS/issues)
-- Write to the [Mailing List](open-ms-developers@lists.sourceforge.net)
+- Write to the [Mailing List](https://sourceforge.net/projects/open-ms/lists/open-ms-general)
 - Open a thread on the KNIME Community Contributions [forum](https://forum.knime.com/) for OpenMS
 
 ## References

From 75fb40279dfd49cf17800fed3a274c0750cef384 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 19:43:43 +0930
Subject: [PATCH 130/183] modified css and orphaned ini file editor and swath
 wizard files

---
 _static/css/custom.css                                       | 5 +----
 .../openms-applications/ini-file-editor.md                   | 1 +
 .../openms-applications/swathwizard.md                       | 1 +
 3 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/_static/css/custom.css b/_static/css/custom.css
index c098aff7..d8289a29 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -13,10 +13,7 @@ div.highlight {
   
 }
 
-p.question-title {
-  background-color: #89bd5669 !important;
-}
-div.admonition.question p {
+div.admonition.question p:first-of-type {
   background-color: #89bd5669 !important;
 }
 
diff --git a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
index 326225a1..86e261e8 100644
--- a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
+++ b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
@@ -1,3 +1,4 @@
+:orphan:
 INIFileEditor
 ============
 
diff --git a/docs/openms-applications-and-tools/openms-applications/swathwizard.md b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
index 962f4f76..eca927c4 100644
--- a/docs/openms-applications-and-tools/openms-applications/swathwizard.md
+++ b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
@@ -1,3 +1,4 @@
+:orphan:
 SwathWizard
 ============
 

From 720153d8a5cf8b61cbc801d95e55d23f09c3e4ba Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 19:54:20 +0930
Subject: [PATCH 131/183] changed orphan flags

---
 .../openms-applications/ini-file-editor.md                      | 2 +-
 .../openms-applications/swathwizard.md                          | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
index 86e261e8..a4e93bd3 100644
--- a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
+++ b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
@@ -1,4 +1,4 @@
-:orphan:
+{orphan}
 INIFileEditor
 ============
 
diff --git a/docs/openms-applications-and-tools/openms-applications/swathwizard.md b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
index eca927c4..6d4d1617 100644
--- a/docs/openms-applications-and-tools/openms-applications/swathwizard.md
+++ b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
@@ -1,4 +1,4 @@
-:orphan:
+{orphan}
 SwathWizard
 ============
 

From 26f0eb884ab768d56896501ae3027610fdd444dc Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 20:19:23 +0930
Subject: [PATCH 132/183] tried something else for the orphan directive to work

---
 .../openms-applications/ini-file-editor.md                    | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
index a4e93bd3..d00c233a 100644
--- a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
+++ b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
@@ -1,4 +1,5 @@
-{orphan}
+```
+:orphan:
 INIFileEditor
 ============
 
@@ -9,3 +10,4 @@ The values can be edited by double-clicking or pressing <kbd>F2</kbd>.
 The documentation of each value is shown in the text area on the bottom of the widget.
 
 ![INIFileEditor](../../images/topp/INIFileEditor.png)
+```
\ No newline at end of file

From 3b74f787f68a9d91944a75326aff42de39327d26 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 11 Aug 2022 20:21:13 +0930
Subject: [PATCH 133/183] tried something else for the orphan directive to work

---
 .../openms-applications/ini-file-editor.md                  | 6 +++---
 .../openms-applications/swathwizard.md                      | 4 +++-
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
index d00c233a..9d42bfe4 100644
--- a/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
+++ b/docs/openms-applications-and-tools/openms-applications/ini-file-editor.md
@@ -1,5 +1,6 @@
-```
-:orphan:
+---
+orphan: true
+---
 INIFileEditor
 ============
 
@@ -10,4 +11,3 @@ The values can be edited by double-clicking or pressing <kbd>F2</kbd>.
 The documentation of each value is shown in the text area on the bottom of the widget.
 
 ![INIFileEditor](../../images/topp/INIFileEditor.png)
-```
\ No newline at end of file
diff --git a/docs/openms-applications-and-tools/openms-applications/swathwizard.md b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
index 6d4d1617..376aa412 100644
--- a/docs/openms-applications-and-tools/openms-applications/swathwizard.md
+++ b/docs/openms-applications-and-tools/openms-applications/swathwizard.md
@@ -1,4 +1,6 @@
-{orphan}
+---
+orphan: true
+---
 SwathWizard
 ============
 

From b5d5f476cb44d255bcc096bcd04ad4b85cb5ea4d Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 16:55:38 +0930
Subject: [PATCH 134/183] removing warnings

---
 .vscode/dryrun.log                                 |  1 -
 .vscode/targets.log                                | 14 +++++++-------
 .../reporting-bugs-and-issues.md                   |  2 +-
 docs/introduction.md                               |  3 +++
 .../topp-tools/types-of-topp-tools/calibration.md  |  3 +++
 .../feature-detection-on-centroided-data.md        |  3 +++
 .../types-of-topp-tools/feature-detection.md       |  3 +++
 .../types-of-topp-tools/feature-grouping.md        |  3 +++
 .../types-of-topp-tools/file-handling.md           |  3 +++
 .../types-of-topp-tools/map-alignment.md           |  3 +++
 .../peptide-property-prediction.md                 |  3 +++
 .../types-of-topp-tools/picking-peaks.md           |  3 +++
 .../types-of-topp-tools/quality-control.md         |  3 +++
 docs/quick-reference/contributor-faq.md            |  2 +-
 docs/quick-reference/developer-faq.md              |  2 +-
 docs/quick-reference/glossary.md                   |  9 +++++++++
 .../whitepapers/OpenMS-2.0-kernel-whitepaper.md    |  3 +++
 docs/topp-and-utils/ini-file-editor.md             |  3 +++
 docs/topp-and-utils/proteomicslfq.md               |  3 +++
 docs/topp-and-utils/swathwizard.md                 |  3 +++
 docs/topp-and-utils/toppas.md                      |  3 +++
 docs/topp-and-utils/toppview.md                    |  3 +++
 .../consensus-peptide-identification.md            |  5 ++++-
 ...-between-openms-xml-formats-and-text-formats.md |  3 +++
 .../profile-data-processing.md                     |  5 ++++-
 docs/topp-command-line-tools/smoothing-raw-data.md |  7 +++++--
 .../subtracting-a-baseline-from-a-spectrum.md      |  7 +++++--
 .../guides/contributors-quickstart-guide.md        |  2 +-
 docs/tutorials/KNIME/KNIME-tutorial.md             |  3 +++
 29 files changed, 92 insertions(+), 18 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 14c7e083..84d7215f 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,6 +1,5 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
- 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 6beb88fd..9ad47a63 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -8,7 +8,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # This program built for i386-apple-darwin11.3.0
  
 
-# Make data base, printed on Thu Aug 11 17:23:22 2022
+# Make data base, printed on Fri Aug 12 16:38:38 2022
 
 # Variables
 
@@ -24,6 +24,7 @@ SPHINXPROJ = openms
 @D = $(patsubst %/,%,$(dir $@))
 # automatic
 @F = $(notdir $@)
+ 
 # makefile
 CURDIR := /Users/christinakumar/openms-docs/OpenMS-docs
 # makefile
@@ -36,7 +37,6 @@ _ = /usr/bin/make
 MAKEFILE_LIST :=  Makefile
 # makefile (from `Makefile', line 9)
 BUILDDIR = build
- 
 # environment
 __CFBundleIdentifier = com.microsoft.VSCode
 # environment
@@ -54,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.1n81pfm3w3/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.lIXbeVjE8G/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.WI4LjcMKoI/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.qHkkK93Qq4/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -152,7 +152,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 2497
+VSCODE_PID = 14283
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -162,6 +162,7 @@ VSCODE_PID = 2497
 
 # Directories
 
+ 
 # . (device 16777220, inode 12923647332): 17 files, no impossibilities.
 
 # 17 files, no impossibilities in 1 directories.
@@ -201,7 +202,6 @@ all: Makefile
 # automatic
 # ? := Makefile
 # variable set hash-table stats:
- 
 # Load=8/32=25%, Rehash=0, Collisions=2/16=12%
 #  commands to execute (from `Makefile', line 21):
 	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
@@ -253,6 +253,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Thu Aug 11 17:23:22 2022
+# Finished Make data base on Fri Aug 12 16:38:38 2022
 
  
diff --git a/docs/contribute-to-openms/reporting-bugs-and-issues.md b/docs/contribute-to-openms/reporting-bugs-and-issues.md
index 6627eb3a..fd248ae8 100644
--- a/docs/contribute-to-openms/reporting-bugs-and-issues.md
+++ b/docs/contribute-to-openms/reporting-bugs-and-issues.md
@@ -4,7 +4,7 @@ Reporting Bugs and Issues
 A list of known issues in the current OpenMS release can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/known_dev_bugs.html). 
 Please check if your OpenMS version matches the current version and if the bug has already been reported.
 
-In order to report a new bug, please create a [GitHub issue](write-and-label-github-issues.md) or [contact us](../contact-us.md).
+In order to report a new bug, please create a [GitHub issue](write-and-label-github-issues.md) or [contact us](../quick-reference/contact-us.md).
 
 Include the following information in your bug report:
 
diff --git a/docs/introduction.md b/docs/introduction.md
index f1d6bc60..2c0c7dda 100644
--- a/docs/introduction.md
+++ b/docs/introduction.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Introduction
 ============
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md
index fa65e17b..ab6d0d7f 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/calibration.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Calibration
 ===========
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
index 83f68b8d..bd936ab8 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection-on-centroided-data.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Feature Detection on Centroided Data
 ====================================
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md
index da9369bf..35a77ded 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-detection.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Feature Detection
 =================
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
index b18d9add..073d4d28 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/feature-grouping.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Feature Grouping
 ================
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
index 4097cdc3..91452c55 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 File Handling
 =============
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
index dcc82a6f..ddedc109 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Map Alignment
 =============
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
index 7895522b..2159fe7c 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/peptide-property-prediction.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Peptide Property Prediction
 ===========================
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
index 0e9ba0aa..566b78b0 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Picking Peaks
 ============
 
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
index 822ebafa..d9eafcb2 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Quality Control
 ===============
 
diff --git a/docs/quick-reference/contributor-faq.md b/docs/quick-reference/contributor-faq.md
index 286a2baa..05d6cf89 100644
--- a/docs/quick-reference/contributor-faq.md
+++ b/docs/quick-reference/contributor-faq.md
@@ -31,7 +31,7 @@ Coding style (brackets, variable names, etc.) must conform to the conventions.
 * The class and all the members must be documented thoroughly.
 * Check your code with the tool  `tools/checker.php`. Call `php tools/checker.php` for detailed instructions.
 
-Please open a pull request and follow the [pull request guidelines](../additional-resources/pull-request-checklist.md).
+Please open a pull request and follow the [pull request guidelines](../contribute-to-openms/pull-request-checklist.md).
 
 ## Troubleshooting
 
diff --git a/docs/quick-reference/developer-faq.md b/docs/quick-reference/developer-faq.md
index 5f88a4f6..1765f3d1 100644
--- a/docs/quick-reference/developer-faq.md
+++ b/docs/quick-reference/developer-faq.md
@@ -31,7 +31,7 @@ Coding style (brackets, variable names, etc.) must conform to the conventions.
 * The class and all the members should be properly documented.
 * Check your code with the tool  `tools/checker.php`. Call `php tools/checker.php` for detailed instructions.
 
-Please open a pull request and follow the [pull request guidelines](../additional-resources/pull-request-checklist.md).
+Please open a pull request and follow the [pull request guidelines](../contribute-to-openms/pull-request-checklist.md).
 
 ### Can I use QT designer to create GUI widgets?
 
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index c604234d..6d2a61e1 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -175,6 +175,15 @@ TOPPAS.app
 RT
   Retention time.
 
+MS
+  Mass Spectrometry
+
+TOPP tool
+  OpenMS offers a vast array of TOPP tools for processing, analyzing and visualizing mass spectrometry data.
+
+MS<sup>3</sup>
+
+
 
 
 ```
diff --git a/docs/research/whitepapers/OpenMS-2.0-kernel-whitepaper.md b/docs/research/whitepapers/OpenMS-2.0-kernel-whitepaper.md
index 719e571c..ac2d889e 100644
--- a/docs/research/whitepapers/OpenMS-2.0-kernel-whitepaper.md
+++ b/docs/research/whitepapers/OpenMS-2.0-kernel-whitepaper.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 OpenMS 2.0 Kernel Whitepaper
 ===========================
 
diff --git a/docs/topp-and-utils/ini-file-editor.md b/docs/topp-and-utils/ini-file-editor.md
index 541316c1..b559e04c 100644
--- a/docs/topp-and-utils/ini-file-editor.md
+++ b/docs/topp-and-utils/ini-file-editor.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 INIFileEditor
 ============
 
diff --git a/docs/topp-and-utils/proteomicslfq.md b/docs/topp-and-utils/proteomicslfq.md
index 80394fa0..ab3f956c 100644
--- a/docs/topp-and-utils/proteomicslfq.md
+++ b/docs/topp-and-utils/proteomicslfq.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 ProteomicsLFQ
 =============
 
diff --git a/docs/topp-and-utils/swathwizard.md b/docs/topp-and-utils/swathwizard.md
index 22412fdd..ecc20bf2 100644
--- a/docs/topp-and-utils/swathwizard.md
+++ b/docs/topp-and-utils/swathwizard.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 SwathWizard
 ==========
 
diff --git a/docs/topp-and-utils/toppas.md b/docs/topp-and-utils/toppas.md
index 1ff58c05..3edb03c3 100644
--- a/docs/topp-and-utils/toppas.md
+++ b/docs/topp-and-utils/toppas.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 TOPPAS
 ======
 
diff --git a/docs/topp-and-utils/toppview.md b/docs/topp-and-utils/toppview.md
index 0b001e51..b6bcbd4e 100644
--- a/docs/topp-and-utils/toppview.md
+++ b/docs/topp-and-utils/toppview.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 TOPPView
 =======
 
diff --git a/docs/topp-command-line-tools/consensus-peptide-identification.md b/docs/topp-command-line-tools/consensus-peptide-identification.md
index 94764bde..86badbc4 100644
--- a/docs/topp-command-line-tools/consensus-peptide-identification.md
+++ b/docs/topp-command-line-tools/consensus-peptide-identification.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Consensus Peptide Identification
 ===============================
 
@@ -11,7 +14,7 @@ In order to improve the identification accuracy, several identification engines
 identification can be calculated from the results. The image below shows an example where Mascot results are
 fed to the **ConsensusID** tool (ConsensusID is currently usable for Mascot and XTandem).
 
-![TOPP Consensus ID](../../images/tutorials/topp/TOPP_consensus_id.png)
+![TOPP Consensus ID](../images/tutorials/topp/TOPP_consensus_id.png)
 
 
 To combine quantitation and identification results:
diff --git a/docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md b/docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md
index 57d2af30..e325f623 100644
--- a/docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md
+++ b/docs/topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Conversion Between OpenMS XML Formats and Text Formats
 =====================================================
 
diff --git a/docs/topp-command-line-tools/profile-data-processing.md b/docs/topp-command-line-tools/profile-data-processing.md
index 7c45c122..7f6a3ca2 100644
--- a/docs/topp-command-line-tools/profile-data-processing.md
+++ b/docs/topp-command-line-tools/profile-data-processing.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Profile data processing
 ======================
 
@@ -9,7 +12,7 @@ To find all peaks in the profile data:
 2. The now smoothed profile data can be further processed by subtracting the baseline with the **BaselineFilter**.
 3. Then use one of the **PeakPickers** to find all peaks in the baseline-reduced profile data.
 
-![TOPP raw data](../../images/tutorials/topp/TOPP_raw_data.png)
+![TOPP raw data](../images/tutorials/topp/TOPP_raw_data.png)
 
 There are two different smoothing filters: NoiseFilterGaussian and NoiseFilterSGolay. To use the Savitzky Golay filter,
 or the **BaselineFilter** with non equally spaced profile data, e.g. TOF data, you have to generate equally spaced data
diff --git a/docs/topp-command-line-tools/smoothing-raw-data.md b/docs/topp-command-line-tools/smoothing-raw-data.md
index 32876a08..d8155378 100644
--- a/docs/topp-command-line-tools/smoothing-raw-data.md
+++ b/docs/topp-command-line-tools/smoothing-raw-data.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Smoothing Raw Data
 ==================
 
@@ -5,8 +8,8 @@ To smooth raw data, call one of the available NoiseFilters via the Tools-menu, (
 For the Gaussian filter, the gaussian width and the ppm tolerance for a flexible gaussian width depending on the `m/z`
 value can be adapted. Press **Ok** to run the selected `NoiseFilter`.
 
-![](../../images/tutorials/topp/TOPPView_tools_noisefilter.png)
+![](../images/tutorials/topp/TOPPView_tools_noisefilter.png)
 
 The following image shows a part of the spectrum after smoothing as red line with the un-smoothed data in green.
 
-![](../../images/tutorials/topp/TOPPView_tools_noisefilter_filtered.png)
+![](../images/tutorials/topp/TOPPView_tools_noisefilter_filtered.png)
diff --git a/docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md b/docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md
index f0f9e7c1..891f79c8 100644
--- a/docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md
+++ b/docs/topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 Subtracting a Baseline from a Spectrum
 =====================================
 
@@ -8,10 +11,10 @@ between different types of filters (green rectangle), the one mainly used is Top
 the length of the structuring element (blue rectangle). The default value is `3` Thomson. Press **Ok** to start the baseline
 subtraction.
 
-![TOPPView Tools Baseline](../../images/tutorials/topp/TOPPView_tools_baseline.png)
+![TOPPView Tools Baseline](../images/tutorials/topp/TOPPView_tools_baseline.png)
 
 The following image shows:
 - A part of the spectrum after baseline filtering as a green line.
 - The original raw data as a blue line.
 
-![TOPPView Tools Baseline Filtered](../../images/tutorials/topp/TOPPView_tools_baseline_filtered.png)
+![TOPPView Tools Baseline Filtered](../images/tutorials/topp/TOPPView_tools_baseline_filtered.png)
diff --git a/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
index 989aa9da..4c3e527e 100644
--- a/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
+++ b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md
@@ -36,7 +36,7 @@ To create a fork:
 1. Follow the documentation on [forking](https://help.github.com/articles/fork-a-repo).
 2. Keep your fork [up-to-date](https://help.github.com/articles/syncing-a-fork).
 3. Create a [pull request](https://help.github.com/articles/using-pull-requests). Before opening the pull request, please
-   view the [pull request guidelines](../additional-resources/pull-request-checklist.md).
+   view the [pull request guidelines](../../contribute-to-openms/pull-request-checklist.md).
 
 ### Coding conventions
 
diff --git a/docs/tutorials/KNIME/KNIME-tutorial.md b/docs/tutorials/KNIME/KNIME-tutorial.md
index 179f4184..a61a4eac 100644
--- a/docs/tutorials/KNIME/KNIME-tutorial.md
+++ b/docs/tutorials/KNIME/KNIME-tutorial.md
@@ -1,3 +1,6 @@
+---
+orphan: true
+---
 KNIME Tutorial
 ==============
 

From ee38c3ca018dface463bb4679f1623170f961ee3 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 16:58:27 +0930
Subject: [PATCH 135/183] removing warnings

---
 docs/quick-reference/glossary.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 6d2a61e1..d28bc4d7 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -182,6 +182,7 @@ TOPP tool
   OpenMS offers a vast array of TOPP tools for processing, analyzing and visualizing mass spectrometry data.
 
 MS<sup>3</sup>
+  Multi-stage Mass Spectrometry
 
 
 

From 42e763df9813fdb48c4f25397f0785af4f503b34 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 17:27:44 +0930
Subject: [PATCH 136/183] added paths through user tutorial

---
 docs/quick-reference/glossary.md              |  2 +-
 .../openms-user-tutorial.md                   | 32 +++++++++----------
 2 files changed, 17 insertions(+), 17 deletions(-)

diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index d28bc4d7..2f9a7fc6 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -181,7 +181,7 @@ MS
 TOPP tool
   OpenMS offers a vast array of TOPP tools for processing, analyzing and visualizing mass spectrometry data.
 
-MS<sup>3</sup>
+MS^3
   Multi-stage Mass Spectrometry
 
 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 087e7a74..4c20a597 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1740,7 +1740,7 @@ Because these libraries tend to be large we don’t distribute them with OpenMS.
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> as input for your workflow. You can use the spectral library from <code>ExampleData</code> ► <code>Metabolomics</code> ► <code>databases</code> ► <code>MetaboliteSpectralDB.mzML</code> as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
+Construct the workflow as shown in <a href="#figure-39">Fig. 39</a>. Use the file {path}`ExampleData,Metabolomics,datasets,MetaboliteIDSpectraDBpositive.mzML` as input for your workflow. You can use the spectral library from {path}`ExampleData,Metabolomics,databases,MetaboliteSpectralDB.mzML` as second input. The first input file contains tandem spectra that are identified by the <b>MetaboliteSpectralMatcher</b>. The resulting mzTab file is read back into a KNIME table The retention time values are exported as a list based on the current PSI-Standard. This has to be parsed using the <b>SplitCollectionColumn</b>, which outputs a ”Split Value 1” based on the first entry in the rention time list, which has to be renamed to retention time using the <b>ColumnRename</b> before it is stored in an Excel table. Make sure that you connect the <b>MzTabReader</b> port corresponding to the Small Molecule Section to the <b>Excel writer (XLS)</b>. Please select the ”add column headers” option in the <b>Excel writer (XLS)</b>).
 </div>
 
 (Figure_39)=
@@ -1762,7 +1762,7 @@ Here, we will use METLIN to manually validate metabolites.
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the <code>ExamplexData</code> ► <code>Metabolomics</code> ► <code>datasets</code> ► <code>MetaboliteIDSpectraDBpositive.mzML</code> in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
+Check in the .xlsx output from the Excel writer (XLS) if you can find glutathione. Use the retention time column to find the spectrum in the mzML file. Here open the file in the {path}`ExampleData,Metabolomics,datasets,MetaboliteIDSpectraDBpositive.mzML` in TOPPView. The MSMS spectrum with the retention time of 67.6 s is used as example. The spectrum can be selected based on the retention time in the scan view window. Therefore the MS1 spectrum with the retention time of 66.9 s has to be double clicked and the MSMS spectra recorded in this time frame will show up. Select the tandem spectrum of Glutathione, but do not close TOPPView, yet.
 </div>
 
 (Figure_40)=
@@ -1797,7 +1797,7 @@ By using a mzML and featureXML, SIRIUS gains a lot of additional information by
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
 Construct the workflow as shown in <a href="#figure-42">Fig. 42</a>.
-<code>ExampleData</code> ► <code>Metabolomics</code> ► <code>datasets</code>
+{path}`ExampleData,Metabolomics,datasets`
 Use the file <code>MetaboliteDeNovoID.mzML</code> as input for your workflow.
 </div>
 
@@ -1818,7 +1818,7 @@ In this part of the metabolomics session we take a look at more advanced downstr
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Import the workflow from <code>Workflows</code> ► <code>metaboliteID.knwf</code> in KNIME:
+Import the workflow from {path}`Workflows,metaboliteID.knwf` in KNIME:
 <b>File</b> > <b>Import KNIME Workflow...</b>
 </div>
 
@@ -1923,7 +1923,7 @@ OpenSWATH has been fully integrated since OpenMS 1.10 [^4]<sup>,</sup> [^2]<sup>
 
 ### Installation of mProphet
 
-[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in <code>External _Tools</code> ► <code>mProphet</code>. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
+[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in {path}`External _Tools,mProphet`. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
 PyProphet, a much faster reimplementation of the mProphet algorithm is available from [PyPI](https://pypi.python.org/pypi/pyprophet/). The usage of pyprophet instead of mProphet is suggested for large-scale applications.
 
 mProphet will be used in this tutorial.
@@ -1932,7 +1932,7 @@ mProphet will be used in this tutorial.
 
 #### Generating TraML from transition lists
 
-OpenSWATH requires an assay library to be supplied in the TraML format[^27]. To enable manual editing of transition lists, the TOPP tool **TargetedFileConverter** is available, which uses tab separated files as input. Example datasets are provided in `ExampleData` ► `OpenSWATH` ► `assay`. Please note that the transition lists need to be named `.tsv`.
+OpenSWATH requires an assay library to be supplied in the TraML format[^27]. To enable manual editing of transition lists, the TOPP tool **TargetedFileConverter** is available, which uses tab separated files as input. Example datasets are provided in {path}`ExampleData,OpenSWATH,assay`. Please note that the transition lists need to be named `.tsv`.
 
 The header of the transition list contains the following variables (with example values in brackets):
 
@@ -2048,14 +2048,14 @@ OpenSwathDecoyGenerator.exe -in OpenSWATH_SGS_AssayLibrary_woDecoy.TraML -out Op
 
 An example KNIME workflow for OpenSWATH is supplied in `Workflows` (<a href="#figure-44">Fig. 44</a>). The example dataset can be used for this workflow (filenames in brackets):
 
-1. Open `Workflows` ► `OpenSWATH.knwf` in KNIME: **File** > **Import KNIME Workflow...**
-2. Select the normalized retention time (iRT) assay library in TraML format by double-clicking on node **Input File** > **iRT Assay Library**. (`ExampleData` ► `OpenSWATH` ► `assay` ► `OpenSWATHiRTAssayLibrary.TraML`).
-3. Select the SWATH MS data in mzML format as input by double-clicking on node **Input File** > **SWATH-MS files**. (`ExampleData` ► `OpenSWATH` ► `data` ► `splitnapedroL120420x010SW-*.nf.pp.mzML`).
-4. Select the target peptide assay library in TraML format as input by double-clicking on node **Input Files** > **Assay Library**. (`ExampleData` ► `OpenSWATH` ► `assay` ► `OpenSWATHSGSAssayLibrary.TraML`).
+1. Open {path}`Workflows,OpenSWATH.knwf` in KNIME: **File** > **Import KNIME Workflow...**
+2. Select the normalized retention time (iRT) assay library in TraML format by double-clicking on node **Input File** > **iRT Assay Library**. ({path}`ExampleData,OpenSWATH,assay,OpenSWATHiRTAssayLibrary.TraML`).
+3. Select the SWATH MS data in mzML format as input by double-clicking on node **Input File** > **SWATH-MS files**. ({path}`ExampleData,OpenSWATH,data,splitnapedroL120420x010SW-*.nf.pp.mzML`).
+4. Select the target peptide assay library in TraML format as input by double-clicking on node **Input Files** > **Assay Library**. ({path}`ExampleData,OpenSWATH,assay,OpenSWATHSGSAssayLibrary.TraML`).
 5. Set the output destination by double-clicking on node **Output File**.
 6. Run the workflow.
 
-The resulting output can be found at your selected path, which will be used as input for mProphet. Execute the script on the Terminal (Linux or Mac) or cmd.exe (Windows) in `ExampleData` ► `OpenSWATH` ► `result`. Please use the absolute path to your R installation and the result file:
+The resulting output can be found at your selected path, which will be used as input for mProphet. Execute the script on the Terminal (Linux or Mac) or cmd.exe (Windows) in {path}`ExampleData,OpenSWATH,result`. Please use the absolute path to your R installation and the result file:
 
 ```r
 R --slave --args bin_dir=../../../External_Tools/mProphet/ mquest=OpenSWATH_quant.tsv workflow=LABEL_FREE num_xval=5 run_log=FALSE write_classifier=1 write_all_pg=1 < ../../../External_Tools/mProphet/mProphet.R
@@ -2067,7 +2067,7 @@ or for Windows:
 "C:\Program Files\R\R-3.5.1\bin\x86\R.exe" --slave --args bin_dir=../../../External_Tools/mProphet/ mquest=OpenSWATH_quant.tsv workflow=LABEL_FREE num_xval=5 run_log=FALSE write_classifier=1 write_all_pg=1 < ../../../External_Tools/mProphet/mProphet.R
 ```
 
-The main output will be called: `OpenSWATH` ► `result` ► `mProphetxallxpeakgroups.xls` with statistical information available in `OpenSWATH` ► `result` ► `mProphet.pdf`. 
+The main output will be called: {path}`OpenSWATH,result,mProphetxallxpeakgroups.xls` with statistical information available in {path}`OpenSWATH,result,mProphet.pdf`. 
 
 Please note that due to the semi-supervised machine learning approach of mProphet the results differ slightly when mProphet is executed several times.
 
@@ -2460,7 +2460,7 @@ For further examples and the pyOpenMS datastructure please see the following [li
 
 ### Tool development with pyOpenMS
 
-Scripting is one side of pyOpenMS, the other is the ability to create Tools using the C++ OpenMS library in the background. In the following section we will create a ”ProteinDigestor” pyOpenMS Tool. It should be able to read in a fasta file. Digest the proteins with a specific enzyme (e.g. Trypsin) and export an idXML output file. Please see `ExampleData` ► `pyopenms` for code snippets.
+Scripting is one side of pyOpenMS, the other is the ability to create Tools using the C++ OpenMS library in the background. In the following section we will create a ”ProteinDigestor” pyOpenMS Tool. It should be able to read in a fasta file. Digest the proteins with a specific enzyme (e.g. Trypsin) and export an idXML output file. Please see {path}`ExampleData,pyopenms` for code snippets.
 
 ```bash
 usage: ProteinDigestor.py [-h] [-in INFILE] [-out OUTFILE] [-enzyme ENZYME]
@@ -2531,7 +2531,7 @@ if __name__ == '__main__':
     options = handle_args() 
     main(options)
 ```
-Open the Anaconda Terminal and change into the `ExampleData` ► `pyopenms` directory. Execute the example script.
+Open the Anaconda Terminal and change into the {path}`ExampleData,pyopenms` directory. Execute the example script.
 
 ```bash
 python ProteinDigestor_argparse.py -h
@@ -2675,7 +2675,7 @@ def main(options):
 
 The paramter input and the functions can be used to construct the program we are looking for. If you are struggling please have a look in the example data section `ProteinDigestor.py`.
 
-Now you can run your tool in the Anaconda Terminal `ExampleData` ► `pyopenms`.
+Now you can run your tool in the Anaconda Terminal {path}`ExampleData,pyopenms`.
 
 ```bash
 python ProteinDigestor.py -in mini_example.fasta -out mini_example_out.idXML -enzyme Trypsin -min_length 6 -max_length 40 -missed_cleavages 1
@@ -2721,7 +2721,7 @@ There are two other basic plots which we almost always might want to look at bef
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-Import the workflow from <code>Workflows</code> ► <code>Quality Control</code> ► <code>QC Metanodes.zip</code> by navigating to <b>File</b> > <b>Import KNIME Workflow...</b>
+Import the workflow from {path}`Workflows,Quality Control,QC Metanodes.zip` by navigating to <b>File</b> > <b>Import KNIME Workflow...</b>
 </div>
 
 - Copy the **Mass accuracy** metanode into the workflow behind the **QCEmbedder** node and connect it. The qcML will be passed on and the Mass accuracy plots added. The information needed was already collected by the **QCCalculator**.

From ac172b4bda2cb91de6aa6ba7cf02d4ed15994be9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 17:51:09 +0930
Subject: [PATCH 137/183] trying to fix admonition rendering

---
 .../openms-user-tutorial.md                   | 30 ++++---------------
 1 file changed, 5 insertions(+), 25 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 4c20a597..f5d8fb3b 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -594,34 +594,14 @@ demonstrate on a minimal example how such a script is integrated.
 
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
-First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the
-default settings and execute the node. The table contains four columns, each containing random coordinates and one column
-containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect
-the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and
-configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
-or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> >
-<b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin
-directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).
-
-If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R
-installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In windows
-explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
-
-If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and
-second coordinates and color them according to their cluster number. In R this can be done in a single line. In the
-<b>R view (Table)</b> text editor, enter the following code:
+First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the default settings and execute the node. The table contains four columns, each containing random coordinates and one column containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
+or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> > <b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).  If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In Windows Explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
+If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:
 
 <code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code>
 
-**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name
-<code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first
-specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function
-we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b>
-(denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the
-plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case
-it is the <code>Cluster Membership</code> column).
-
-Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name `knime.in`. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first specifying the `data.frame` name and then the column name (e.g `knime.in$Universe_0_0`). `plot` is the plotting function
+we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b> (denoted as `knime.in$Universe_0_0`) as x-coordinate and the other column `knime.in$Universe_0_1` as y-coordinate in the plot. `main` is simply the main title of the plot and `col` the column that is used to determine the color (in this case it is the `Cluster Membership` column). Now press the **Eval script** and **Show plot** buttons.
 </div>
 
 ```{note}

From 354f0e10114649e9d1f0f7275777a26fe01e763c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 18:00:56 +0930
Subject: [PATCH 138/183] formatting admonition with explanation

---
 .../openms-user-tutorial.md                          | 12 +++++-------
 1 file changed, 5 insertions(+), 7 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index f5d8fb3b..c161e617 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -595,13 +595,11 @@ demonstrate on a minimal example how such a script is integrated.
 <div class="admonition task" name="html-admonition">
 <p class="admonition-title task-title"><b>Task</b></p>
 First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the default settings and execute the node. The table contains four columns, each containing random coordinates and one column containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
-or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> > <b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).  If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In Windows Explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
-If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:
-
-<code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code>
-
-**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name `knime.in`. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first specifying the `data.frame` name and then the column name (e.g `knime.in$Universe_0_0`). `plot` is the plotting function
-we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b> (denoted as `knime.in$Universe_0_0`) as x-coordinate and the other column `knime.in$Universe_0_1` as y-coordinate in the plot. `main` is simply the main title of the plot and `col` the column that is used to determine the color (in this case it is the `Cluster Membership` column). Now press the **Eval script** and **Show plot** buttons.
+or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> > <b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).
+If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In Windows Explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
+If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:<br>
+<code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code><br>
+**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name `knime.in`. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first specifying the `data.frame` name and then the column name (e.g `knime.in$Universe_0_0`). `plot` is the plotting function we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b> (denoted as `knime.in$Universe_0_0`) as x-coordinate and the other column `knime.in$Universe_0_1` as y-coordinate in the plot. `main` is simply the main title of the plot and `col` the column that is used to determine the color (in this case it is the `Cluster Membership` column). Now press the **Eval script** and **Show plot** buttons.
 </div>
 
 ```{note}

From 2df73807a5f1a3d5a619fe3e39f9136c18adba99 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 18:11:31 +0930
Subject: [PATCH 139/183] formatting admonition with explanation 2

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c161e617..51ede903 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -599,7 +599,7 @@ or ”Execution failed: R Home is invalid.”: please change the R settings in t
 If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In Windows Explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
 If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:<br>
 <code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code><br>
-**Explanation:** The table provided as input to the **R View (Table)** node is available as R **data.frame** with name `knime.in`. Columns (also listed on the left side of the R View window) can be accessed in the usual R way by first specifying the `data.frame` name and then the column name (e.g `knime.in$Universe_0_0`). `plot` is the plotting function we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <b>knime.in</b> (denoted as `knime.in$Universe_0_0`) as x-coordinate and the other column `knime.in$Universe_0_1` as y-coordinate in the plot. `main` is simply the main title of the plot and `col` the column that is used to determine the color (in this case it is the `Cluster Membership` column). Now press the **Eval script** and **Show plot** buttons.
+<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
 </div>
 
 ```{note}

From 5cb416a813782cdd99aad68bd1f25c5cbb69e239 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 18:22:42 +0930
Subject: [PATCH 140/183] formatting admonition with explanation 3

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 51ede903..d42fce41 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -597,8 +597,10 @@ demonstrate on a minimal example how such a script is integrated.
 First we need some example data in KNIME, which we will generate using the <b>Data Generator</b> node. You can keep the default settings and execute the node. The table contains four columns, each containing random coordinates and one column containing a cluster number (Cluster_0 to Cluster_3). Now place a <b>R View (Table)</b> node into the workflow and connect the upper output port of the <b>Data Generator</b> node to the input of the <b>R View (Table)</b> node. Right-click and configure the node. If you get an error message like ”Execute failed: R_HOME does not contain a folder with name ’bin’.”
 or ”Execution failed: R Home is invalid.”: please change the R settings in the preferences. To do so open <b>File</b> > <b>Preferences</b> > <b>KNIME</b> > <b>R</b> and enter the path to your R installation (the folder that contains the bin directory. (e.g., <b>C:</b> > <b>Program Files</b> > <b>R</b> > <b>R-3.4.3</b>).
 If you get an error message like: ”Execute failed: Could not find Rserve package. Please install it in your R installation by running ”install.packages(’Rserve’)”.” You may need to run your R binary as administrator (In Windows Explorer: right-click ”Run as administrator”) and enter install.packages(’Rserve’) to install the package.
-If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:<br>
-<code>plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")</code><br>
+If R is correctly recognized we can start writing an R script. Consider that we are interested in plotting the first and second coordinates and color them according to their cluster number. In R this can be done in a single line. In the <b>R view (Table)</b> text editor, enter the following code:
+```r
+plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
+```
 <b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
 </div>
 

From cd48107148047788756c8e86c6a58e37f8fe1853 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 18:37:27 +0930
Subject: [PATCH 141/183] formatting admonition with explanation 4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index d42fce41..09ba9924 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -601,7 +601,7 @@ If R is correctly recognized we can start writing an R script. Consider that we
 ```r
 plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
 ```
-<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <b>Universe_0_0</b> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
 </div>
 
 ```{note}

From e4ad871f301e85c211af5133fe95a855a143b8e1 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 18:56:12 +0930
Subject: [PATCH 142/183] formatting admonition with explanation 4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 09ba9924..374b7a0e 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -601,7 +601,7 @@ If R is correctly recognized we can start writing an R script. Consider that we
 ```r
 plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
 ```
-<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name. <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
 </div>
 
 ```{note}

From a2b6bb38372dae4301eeda7b0d144e18482736ea Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 19:22:14 +0930
Subject: [PATCH 143/183] removed unicode from python block

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 374b7a0e..2f6fac5c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -601,7 +601,7 @@ If R is correctly recognized we can start writing an R script. Consider that we
 ```r
 plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
 ```
-<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name. <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+<b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
 </div>
 
 ```{note}
@@ -2545,7 +2545,7 @@ We already scripted enzymatic digestion with the `AASequence` and `EnzymaticDige
     # call the ProteaseDigestion::digest function
     # which will return the number of discarded digestions products
     # and fill the current_digest list with digestes peptide sequences
-    digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, → options.max_length)
+    digestor.digest(aaseq.fromString(fe.sequence), current_digest, options.min_length, options.max_length)
 ```
 
 The next step is to use FASTAFile class to read the fasta input:

From 08b9864c9023d6ae16c62a7499fd39be8f2c58e2 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 19:33:24 +0930
Subject: [PATCH 144/183] wrap text after codeblock in admonition in p tags

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 2f6fac5c..733c142a 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -589,7 +589,7 @@ languages can be integrated. In this tutorial, we primarily use scripts of the p
 Note that this part is considered advanced and might be difficult to follow if you are not familiar with R. In this case
 you might skip this part.
 
-**R View (Table)** allows to seamlessly include R scripts into KNIME. We will demonstrate on a minimal. We will
+**R View (Table)** allows to seamlessly include R scripts into KNIME. We will
 demonstrate on a minimal example how such a script is integrated.
 
 <div class="admonition task" name="html-admonition">
@@ -601,7 +601,9 @@ If R is correctly recognized we can start writing an R script. Consider that we
 ```r
 plot(x=knime.in$Universe_0_0, y=knime.in$Universe_0_1, main="Plotting column Universe_0_0 vs. Universe_0_1", col=knime.in$"Cluster Membership")
 ```
+<p>
 <b>Explanation:</b> The table provided as input to the <b>R View (Table)</b> node is available as R data.frame with name <code>knime.in</code>. Columns (also listed on the left side of the R View window) can be accessed in the usual <code>R</code> way by first specifying the <code>data.frame</code> name and then the column name (e.g <code>knime.in$Universe_0_0</code>). <code>plot</code> is the plotting function we use to generate the image. We tell it to use the data in column <code>Universe_0_0</code> of the dataframe object <code>knime.in</code> (denoted as <code>knime.in$Universe_0_0</code>) as x-coordinate and the other column <code>knime.in$Universe_0_1</code> as y-coordinate in the plot. <code>main</code> is simply the main title of the plot and <code>col</code> the column that is used to determine the color (in this case it is the <code>Cluster Membership</code> column). Now press the <b>Eval script</b> and <b>Show plot</b> buttons.
+</p>
 </div>
 
 ```{note}

From da02fc14202c9a9171b6c3a28efdc05ccd55276f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 20:06:29 +0930
Subject: [PATCH 145/183] adding variables

---
 .../openms-user-tutorial.md                      | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8c4222cb..014932cd 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -84,7 +84,7 @@ graphical user interface) or `msconvert` (a simple command line tool).
 (Figure_1)=
 |![msconvertgui](../images/openms-user-tutorial/introduction/proteowizard.png)|
 |:--:|
-|Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see Fig. 2)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
+|Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see <a href="#figure-2">Fig. 2</a>)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
 Both tools are
 available in: {path}`C:,Program Files,OpenMS-2.7.0,share,OpenMS, THIRDPARTY,pwiz-bin`.
@@ -183,7 +183,7 @@ the upper left tool bar). You can hover over the icons for additional informatio
 - In TOPPView you can also execute TOPP tools. Go to **Tools** > **Apply tool (whole layer)**
 and choose a TOPP tool (e.g., `FileInfo`) and inspect the results.
 
-Dependent on your data MS/MS spectra can be visualized as well (see Fig.5) . You can
+Dependent on your data MS/MS spectra can be visualized as well (see <a href="#figure-5">Fig.5</a>) . You can
 do so, by double-click on the MS/MS spectrum shown in scan view
 
 |![ms2 spectrum](../images/openms-user-tutorial/introduction/ms2_introduction.png)|
@@ -803,7 +803,7 @@ assigns an overall intensity.
 - `FeatureFinderCentroided` produces a featureXML file as output, containing only quantitative information of so-far unidentified peptide signals. In order to annotate these with the corresponding ID information, we need the **IDMapper** node.
 -  Run your pipeline and inspect the results of the **IDMapper** node in TOPPView. Open the mzML file of your data to display the raw peak intensities.
 - To assess how well the feature finding worked, you can project the features contained in the featureXML file on the raw data contained in the mzML file. To
-this end, open the featureXML file in TOPPView by clicking on File Open file and add it to a new layer ( Open in New layer ). The features are now visualized on top of your raw data. If you zoom in on a small region, you should be able to see the individual boxes around features that have been detected (see Fig. 14). If you
+this end, open the featureXML file in TOPPView by clicking on File Open file and add it to a new layer ( Open in New layer ). The features are now visualized on top of your raw data. If you zoom in on a small region, you should be able to see the individual boxes around features that have been detected (see <a href="figure-14">Fig. 14</a>). If you
 hover over the the feature centroid (small circle indicating the chromatographic apex of monoisotopic trace) additional information of the feature is displayed.
 
   |![Visualization of detected features (boxes) in TOPPView](../images/openms-user-tutorial/labelfree/featureXML.png)|
@@ -854,7 +854,7 @@ available input files and extend it a bit further, so that it is able to find an
 For downstream analysis of the quantification results within the KNIME environment, you can use the **ConsensusTextReader** node in **Community Nodes** > **OpenMS** > **Conversion** instead of the **Output Folder** node to convert the output into a KNIME table (indicated by a triangle as output port). After running the node you can view the KNIME table by right-clicking on the **ConsensusTextReader** node and selecting `Consensus Table`. Every row in this table corresponds to a so-called consensus feature, i.e., a peptide signal quantified across several runs. The first couple of columns describe the consensus feature as a whole (average RT and m/z across the maps, charge, etc.). The remaining columns describe the exact positions and intensities of the quantified features separately for all input samples (e.g., intensity_0 is the intensity of the feature in the first input file). The last 11 columns contain information on peptide identification.
 
 - Now, let’s say we want to plot the log intensity distributions of the human spike-in peptides for all input files. In addition, we will plot the intensity distributions of the background peptides.
-- As shown in Fig. 17, add a **Row Splitter** node (**Data Manipulation** > **Row** > **Filter**) after the **ConsensusTextReader** node. Double-click it to configure. The human spike-in peptides have accessions starting with “hum”. Thus, set the column to apply the test to: accessions, select pattern matching as matching criterion, enter `hum` into the corresponding text field, and check the contains wild cards box. Press **OK** and execute the node.
+- As shown in <a href="#figure-17">Fig. 17</a>, add a **Row Splitter** node (**Data Manipulation** > **Row** > **Filter**) after the **ConsensusTextReader** node. Double-click it to configure. The human spike-in peptides have accessions starting with “hum”. Thus, set the column to apply the test to: accessions, select pattern matching as matching criterion, enter `hum` into the corresponding text field, and check the contains wild cards box. Press **OK** and execute the node.
 - **Row Splitter** produces two output tables: the first one contains all rows from the input table matching the filter criterion, and the second table contains all other rows. You can inspect the tables by right-clicking and selecting **Filtered** and **Filtered Out**. The former table should now only contain peptides with a human accession, whereas the latter should contain all remaining peptides (including unidentified ones).
 - Now, since we only want to plot intensities, we can add a **Column Filter** node by going to **Data Manipulation** > **Column Filter**. Connect its input port to the **Filtered output** port of the **Row Filter** node, and open its configuration dialog. We could either manually select the columns we want to keep, or, more elegantly, select **Wildcard/Regex Selection** and enter `intensity_?` as the pattern. KNIME will interactively show you which columns your pattern applies to while you’re typing.
 - Since we want to plot log intensities, we will now compute the log of all intensity values in our table. The easiest way to do this in KNIME is a small piece of R code. Add an **R Snippet** node `R` after **Column Filter** and double-click to configure. In the R Script text editor, enter the following code:
@@ -868,7 +868,7 @@ For downstream analysis of the quantification results within the KNIME environme
   knime.out <- x      # write result to output table
   ```
 - Now we are ready to plot! Add a **Box Plot (local)** node `Views -Swing (local)` after the **R Snippet** node, execute it, and open its view. If everything went well, you should see a significant fold change of your human peptide intensities across the three runs.
-- To verify that the concentration of background peptides is constant in all three runs, copy and paste the three nodes after **Row Splitter** and connect the duplicated **Column Filter** to the second output port (Filtered Out) of **Row Splitter**, as shown in Fig. 17. Execute and open the view of your second **Box Plot**.
+- To verify that the concentration of background peptides is constant in all three runs, copy and paste the three nodes after **Row Splitter** and connect the duplicated **Column Filter** to the second output port (Filtered Out) of **Row Splitter**, as shown in <a href="#figure-17">Fig. 17</a>. Execute and open the view of your second **Box Plot**.
 
 You have now constructed an entire identification and label-free quantification workflow including a simple data analysis using KNIME. The final workflow should like the workflow shown in the following image:
 
@@ -931,7 +931,7 @@ quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 |:--:|
 |Figure 18: KNIME data analysis of iPRG LFQ data.|
 
-The iPRG LFQ workflow (Fig. 18) consists of an identification and a quantification part. The identification is achieved by searching the computationally calculated MS2 spectra from a sequence database (**Input File** node, here with the given database from iPRG:
+The iPRG LFQ workflow (<a href="#figure-18">Fig. 18</a>) consists of an identification and a quantification part. The identification is achieved by searching the computationally calculated MS2 spectra from a sequence database (**Input File** node, here with the given database from iPRG:
 {path}`ExampleData,iPRG2015,database,iPRG2015targetdecoynocontaminants.fasta`
 against the MS2 from the original data (**Input Files** node with all mzMLs following {path}`ExampleData,iPRG2015,datasets,JD06232014sample*.mzML` using the `OMSSAAdapter`.
 
@@ -1274,7 +1274,7 @@ the score (when the score is interpreted as a probability as Fido does), by comp
 FDR are. Good results should show a close correspondence between these two measurements, although a non-correspondence does not necessarily indicate wrong results.
 
 The calculation is done by using a simple R script in R snippet. First, the target decoy protein FDR is computed as the proportion of decoy proteins among all significant protein IDs. Then posterior probabilistic-driven FDR is estimated by the average of the posterior error probability of all significant protein IDs. Since FDR is the property for a group of protein IDs, we can also calculate a local property for each protein: the q-value of a certain protein ID is the minimum FDR of any groups of protein IDs
-that contain this protein ID. We plot the protein ID results versus two different kinds of FDR estimates in R View(Table) (see Fig. 22).
+that contain this protein ID. We plot the protein ID results versus two different kinds of FDR estimates in R View(Table) (see <a href="#figure-22">Fig. 22</a>).
 
 |![The workflow of statistical analysis of protein inference results](../images/openms-user-tutorial/protein-inference/inference_metanode.png)|
 |:--:|
@@ -2398,7 +2398,7 @@ Now launch ”Spyder” (python IDE) in the home menu.
 
 ### Build instructions
 
-Instructions on how to build pyOpenMS can be found [online](https://pyopenms.readthedocs.io/en/release_2.7.0/build_from_source.html).
+Instructions on how to build pyOpenMS can be found {{ [online](https://pyopenms.readthedocs.io/en/release_"{0}".format(version)/build_from_source.html) }}.
 
 ### Scripting with pyOpenMS
 

From 5bec7ace3dfd906199d69a8845d634f0cfcf2e33 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 20:17:51 +0930
Subject: [PATCH 146/183] adding variables

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 014932cd..b379409d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -39,7 +39,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > {{ '**OpenMS-{0}**'.format(version) }} to e.g. your Desktop and back.
+open, you might need to move them from **Applications** > {{ "**OpenMS-{0}**".format(version) }} to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 
@@ -2398,7 +2398,7 @@ Now launch ”Spyder” (python IDE) in the home menu.
 
 ### Build instructions
 
-Instructions on how to build pyOpenMS can be found {{ [online](https://pyopenms.readthedocs.io/en/release_"{0}".format(version)/build_from_source.html) }}.
+Instructions on how to build pyOpenMS can be found {{ "[online](https://pyopenms.readthedocs.io/en/release_{0}/build_from_source.html)".format(version) }}.
 
 ### Scripting with pyOpenMS
 

From 93fac63a8590e5025f29087f48cec57f8558fbc7 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Fri, 12 Aug 2022 20:18:21 +0930
Subject: [PATCH 147/183] fixed spelling error of the

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b379409d..4f610288 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2404,7 +2404,7 @@ Instructions on how to build pyOpenMS can be found {{ "[online](https://pyopenms
 
 A big advantage of pyOpenMS are its scripting capabilities (beyond its application in tool development). Most of the OpenMS datastructure can be accessed using [python](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/index.html). Here we would like to give some examples on how pyOpenMS can be used for simple scripting task, such as peptide mass calculation and peptide/protein digestion as well as isotope distribution calculation.
 
-Calculation of teh monisotopic and average mass of a peptide sequence:
+Calculation of the monisotopic and average mass of a peptide sequence:
 
 ```python
 from pyopenms import *   

From 98d60a92136be5cc29afd1c93c1331c0f52323eb Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 15:08:35 +0930
Subject: [PATCH 148/183] adding path variables 1

---
 .vscode/dryrun.log                            |  1 +
 .vscode/targets.log                           | 16 +++++++-------
 .../openms-user-tutorial.md                   | 22 +++++++++----------
 3 files changed, 19 insertions(+), 20 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 84d7215f..14c7e083 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,5 +1,6 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
+ 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 9ad47a63..b513bb3d 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -8,7 +8,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # This program built for i386-apple-darwin11.3.0
  
 
-# Make data base, printed on Fri Aug 12 16:38:38 2022
+# Make data base, printed on Sun Aug 14 14:42:59 2022
 
 # Variables
 
@@ -24,12 +24,12 @@ SPHINXPROJ = openms
 @D = $(patsubst %/,%,$(dir $@))
 # automatic
 @F = $(notdir $@)
- 
 # makefile
 CURDIR := /Users/christinakumar/openms-docs/OpenMS-docs
 # makefile
 SHELL = /bin/sh
 # environment
+ 
 VSCODE_NLS_CONFIG = {"locale":"en-us","availableLanguages":{},"_languagePackSupport":true}
 # environment
 _ = /usr/bin/make
@@ -54,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.lIXbeVjE8G/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.TZNrhgRZk1/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.qHkkK93Qq4/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.c7FNUhDtbC/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -152,7 +152,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 14283
+VSCODE_PID = 1294
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -162,8 +162,7 @@ VSCODE_PID = 14283
 
 # Directories
 
- 
-# . (device 16777220, inode 12923647332): 17 files, no impossibilities.
+# . (device 16777221, inode 12923647332): 17 files, no impossibilities.
 
 # 17 files, no impossibilities in 1 directories.
 
@@ -187,6 +186,7 @@ all: Makefile
 #  Needs to be updated (-q is set).
 # automatic
 # @ := all
+ 
 # automatic
 # % := 
 # automatic
@@ -253,6 +253,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Fri Aug 12 16:38:38 2022
+# Finished Make data base on Sun Aug 14 14:42:59 2022
 
  
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 4f610288..50689029 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -26,13 +26,13 @@ Please choose the directory that matches your operating system and execute the i
 For Windows, you call:
 
 - The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
-- The KNIME installer: `Windows` / `KNIME-4.4.1-Installer-64bit.exe`
+- The KNIME installer: `Windows` / {{ '`KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 
-- The OpenMS installer: `Mac` / {{ '`OpenMS-{0}-macOS.dmg`'.format(version) }}
-- The KNIME installer: {path}`Mac, knime_4.4.1.app.macosx.cocoa.x86_64.dmg`
+- The OpenMS installer: {{ '{path} `Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
+- The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 
@@ -87,7 +87,7 @@ graphical user interface) or `msconvert` (a simple command line tool).
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see <a href="#figure-2">Fig. 2</a>)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
 Both tools are
-available in: {path}`C:,Program Files,OpenMS-2.7.0,share,OpenMS, THIRDPARTY,pwiz-bin`.
+available in: {{ '{path}`C:,Program Files,OpenMS-{0},share,OpenMS, THIRDPARTY,pwiz-bin`'.format(version) }}.
 
 You can find a small RAW file on the USB stick {path}`C:,Example_Data,Introduction,datasets,raw`.
 
@@ -142,7 +142,7 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 |:--:|
 |Figure 4: 3D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities.|
 
-- Start TOPPView (see Windows' Start-Menu or {path}`Applications, OpenMS-2.7.0` on macOS)
+- Start TOPPView (see Windows' Start-Menu or {{ '{path}`Applications, OpenMS-{0}`'.format(version)}} on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
 of the USB stick to, and select {path}`Example_Data,Introduction,datasets,small,velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
@@ -255,8 +255,7 @@ You are now ready to install the OpenMS nodes.
 - Open KNIME.
 - Click on **Help** > **Install New Software**
 
-We included a custom KNIME update site to install the OpenMS KNIME plugins from the USB stick. If you do not have a stick
-available, please see below.
+We included a custom KNIME update site to install the OpenMS KNIME plugins from the USB stick. If you do not have a stick available, please see below.
 
 - In the now open dialog choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
   opening dialog enter the following details.
@@ -2398,7 +2397,7 @@ Now launch ”Spyder” (python IDE) in the home menu.
 
 ### Build instructions
 
-Instructions on how to build pyOpenMS can be found {{ "[online](https://pyopenms.readthedocs.io/en/release_{0}/build_from_source.html)".format(version) }}.
+Instructions on how to build pyOpenMS can be found [online](https://pyopenms.readthedocs.io/en/latest/build_from_source.html).
 
 ### Scripting with pyOpenMS
 
@@ -2464,7 +2463,7 @@ for iso in isotopes.getContainer():
     print (iso.getMZ(), ":", iso.getIntensity())
 ```
 
-For further examples and the pyOpenMS datastructure please see the following [link](https://pyopenms.readthedocs.io/en/release_2.7.0/datastructures.html).
+For further examples and the pyOpenMS datastructure please see the following [link](https://pyopenms.readthedocs.io/en/latest/datastructures.html).
 
 ### Tool development with pyOpenMS
 
@@ -2888,9 +2887,8 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 **A:** It seems like your OS is not able to remove the quarantine flag. If you trust us, please remove it yourself by typing the following command in your Terminal.app:
 
 ```bash
-xattr -r -d com.apple.quarantine /Applications/OpenMS-2.7.0
+{{ xattr -r -d com.apple.quarantine /Applications/OpenMS-"{0}".format(version) }}
 ```
-
 ##### Windows
 
 **Q:** KNIME has problems getting the requirements for some of the OpenMS nodes on Windows, what can I do?
@@ -2901,7 +2899,7 @@ xattr -r -d com.apple.quarantine /Applications/OpenMS-2.7.0
 
 **Q:** Why is my XTandemAdapter printing empty or VERY few results, although I did not use an e-value cutoff?
 
-**A:** Due to a bug in OpenMS 2.0.1 the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemxdefaultxinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
+**A:** Due to a bug in OpenMS 2.0.1, the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemxdefaultxinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
 
 **Q:** Do MSGFPlusAdapter, LuciphorAdapter or SiriusAdapter generally behave different/unexpected?
 

From 1d62ba0e95365fe0fef5cf7d26bc334d542cb066 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 15:19:10 +0930
Subject: [PATCH 149/183] adding path variables 2

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 50689029..c5da708d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,8 +31,8 @@ For Windows, you call:
 
 On macOS, you call:
 
-- The OpenMS installer: {{ '{path} `Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
-- The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
+- The OpenMS installer: {{ {path} '`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
+- The KNIME installer: {path} {{ '`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 

From b71ac535ae1129dc196e1b7cde54e617ef922093 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 15:39:42 +0930
Subject: [PATCH 150/183] adding path variables 2

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index c5da708d..9d4eede0 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,8 +31,8 @@ For Windows, you call:
 
 On macOS, you call:
 
-- The OpenMS installer: {{ {path} '`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
-- The KNIME installer: {path} {{ '`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
+- The OpenMS installer: {{ '{path}`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
+- The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 

From 570c1dfaaa3762dc6aabc6e84e06e5ac34af0fc1 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 15:53:59 +0930
Subject: [PATCH 151/183] adding path variables 3

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 9d4eede0..83667778 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,7 +31,7 @@ For Windows, you call:
 
 On macOS, you call:
 
-- The OpenMS installer: {{ '{path}`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
+- {{ 'The OpenMS installer: {path}`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
 - The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.

From 52975894e6dc4a959696447faa6e10b4eaac678d Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 16:41:16 +0930
Subject: [PATCH 152/183] adding path variables 4

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 83667778..d8559875 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,7 +31,7 @@ For Windows, you call:
 
 On macOS, you call:
 
-- {{ 'The OpenMS installer: {path}`Mac, OpenMS-{0}-macOS.dmg`'.format(version) }}
+- 'The OpenMS installer: {path}`Mac, OpenMS-{{ version }}-macOS.dmg`
 - The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.

From 713e08cd9fc122ca5bb3021e938c300761dfb5b9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 16:55:16 +0930
Subject: [PATCH 153/183] checking if paths work within admonitions

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index d8559875..1a78c5a9 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,15 +31,15 @@ For Windows, you call:
 
 On macOS, you call:
 
-- 'The OpenMS installer: {path}`Mac, OpenMS-{{ version }}-macOS.dmg`
-- The KNIME installer: {{ '{path}`Mac, knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(knime_version) }}
+- The OpenMS installer: {path}`Mac, OpenMS-2.7.0-macOS.dmg`
+- The KNIME installer: {path}`Mac, knime_4.6.0.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from **Applications** > {{ "**OpenMS-{0}**".format(version) }} to e.g. your Desktop and back.
+open, you might need to move them from {path}`Applications, OpenMS-2.7.0` to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 

From 5d81d545359cc8418d73984b89cd5b816cd89e22 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 17:11:29 +0930
Subject: [PATCH 154/183] checking if paths work within admonitions

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 1a78c5a9..470a48ed 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -31,15 +31,15 @@ For Windows, you call:
 
 On macOS, you call:
 
-- The OpenMS installer: {path}`Mac, OpenMS-2.7.0-macOS.dmg`
-- The KNIME installer: {path}`Mac, knime_4.6.0.app.macosx.cocoa.x86_64.dmg`
+- The OpenMS installer: {path}`Mac,OpenMS-2.7.0-macOS.dmg`
+- The KNIME installer: {path}`Mac,knime_4.6.0.app.macosx.cocoa.x86_64.dmg`
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from {path}`Applications, OpenMS-2.7.0` to e.g. your Desktop and back.
+open, you might need to move them from {path}`Applications,OpenMS-2.7.0` to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 

From df8d56eea8e0db16f3f03d7b25377747c444a91d Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 17:21:05 +0930
Subject: [PATCH 155/183] trying paths and substitutions again

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 470a48ed..0630006c 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -25,7 +25,7 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: `Windows` / {{ '`OpenMS-{0}-Win64.exe`'.format(version) }}
+- The OpenMS installer: {{ '{path} `Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / {{ '`KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 

From aa12682863b87c479748e449d7fde5346cca83e6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 17:31:05 +0930
Subject: [PATCH 156/183] trying paths and substitutions again

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 0630006c..912569bc 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -25,7 +25,7 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: {{ '{path} `Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
+- The OpenMS installer: {{ '{path}`Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: `Windows` / {{ '`KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
 

From 9ee1a54d99a1f3a9abd0bb32978c54cc73af2563 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 17:41:21 +0930
Subject: [PATCH 157/183] trying paths and substitutions again

---
 .../tutorials-and-quickstart-guides/openms-user-tutorial.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 912569bc..b082c178 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -25,9 +25,9 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: {{ '{path}`Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
-- The KNIME installer: `Windows` / {{ '`KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick (`Windows` / `OpenMS-2.7-prerequisites-installer.exe`).
+- The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
+- The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`).
 
 On macOS, you call:
 

From 5ed7f6f032204eb871bdf8ad8309172e83a6f937 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 17:54:20 +0930
Subject: [PATCH 158/183] trying paths and substitutions again

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index b082c178..44eee329 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -27,7 +27,7 @@ For Windows, you call:
 
 - The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
 - The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`).
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
 
 On macOS, you call:
 

From d3a83099837d18706094dde794e4345e54c86d4c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 18:12:42 +0930
Subject: [PATCH 159/183] added searchtools.js

---
 _static/searchtools.js | 761 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 761 insertions(+)
 create mode 100644 _static/searchtools.js

diff --git a/_static/searchtools.js b/_static/searchtools.js
new file mode 100644
index 00000000..41b83367
--- /dev/null
+++ b/_static/searchtools.js
@@ -0,0 +1,761 @@
+/*
+ * searchtools.js_t
+ * ~~~~~~~~~~~~~~~~
+ *
+ * Sphinx JavaScript utilities for the full-text search.
+ *
+ * :copyright: Copyright 2007-2018 by the Sphinx team, see AUTHORS.
+ * :license: BSD, see LICENSE for details.
+ *
+ */
+
+
+/* Non-minified version JS is _stemmer.js if file is provided */ 
+/**
+ * Porter Stemmer
+ */
+var Stemmer = function() {
+
+  var step2list = {
+    ational: 'ate',
+    tional: 'tion',
+    enci: 'ence',
+    anci: 'ance',
+    izer: 'ize',
+    bli: 'ble',
+    alli: 'al',
+    entli: 'ent',
+    eli: 'e',
+    ousli: 'ous',
+    ization: 'ize',
+    ation: 'ate',
+    ator: 'ate',
+    alism: 'al',
+    iveness: 'ive',
+    fulness: 'ful',
+    ousness: 'ous',
+    aliti: 'al',
+    iviti: 'ive',
+    biliti: 'ble',
+    logi: 'log'
+  };
+
+  var step3list = {
+    icate: 'ic',
+    ative: '',
+    alize: 'al',
+    iciti: 'ic',
+    ical: 'ic',
+    ful: '',
+    ness: ''
+  };
+
+  var c = "[^aeiou]";          // consonant
+  var v = "[aeiouy]";          // vowel
+  var C = c + "[^aeiouy]*";    // consonant sequence
+  var V = v + "[aeiou]*";      // vowel sequence
+
+  var mgr0 = "^(" + C + ")?" + V + C;                      // [C]VC... is m>0
+  var meq1 = "^(" + C + ")?" + V + C + "(" + V + ")?$";    // [C]VC[V] is m=1
+  var mgr1 = "^(" + C + ")?" + V + C + V + C;              // [C]VCVC... is m>1
+  var s_v   = "^(" + C + ")?" + v;                         // vowel in stem
+
+  this.stemWord = function (w) {
+    var stem;
+    var suffix;
+    var firstch;
+    var origword = w;
+
+    if (w.length < 3)
+      return w;
+
+    var re;
+    var re2;
+    var re3;
+    var re4;
+
+    firstch = w.substr(0,1);
+    if (firstch == "y")
+      w = firstch.toUpperCase() + w.substr(1);
+
+    // Step 1a
+    re = /^(.+?)(ss|i)es$/;
+    re2 = /^(.+?)([^s])s$/;
+
+    if (re.test(w))
+      w = w.replace(re,"$1$2");
+    else if (re2.test(w))
+      w = w.replace(re2,"$1$2");
+
+    // Step 1b
+    re = /^(.+?)eed$/;
+    re2 = /^(.+?)(ed|ing)$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      re = new RegExp(mgr0);
+      if (re.test(fp[1])) {
+        re = /.$/;
+        w = w.replace(re,"");
+      }
+    }
+    else if (re2.test(w)) {
+      var fp = re2.exec(w);
+      stem = fp[1];
+      re2 = new RegExp(s_v);
+      if (re2.test(stem)) {
+        w = stem;
+        re2 = /(at|bl|iz)$/;
+        re3 = new RegExp("([^aeiouylsz])\\1$");
+        re4 = new RegExp("^" + C + v + "[^aeiouwxy]$");
+        if (re2.test(w))
+          w = w + "e";
+        else if (re3.test(w)) {
+          re = /.$/;
+          w = w.replace(re,"");
+        }
+        else if (re4.test(w))
+          w = w + "e";
+      }
+    }
+
+    // Step 1c
+    re = /^(.+?)y$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      stem = fp[1];
+      re = new RegExp(s_v);
+      if (re.test(stem))
+        w = stem + "i";
+    }
+
+    // Step 2
+    re = /^(.+?)(ational|tional|enci|anci|izer|bli|alli|entli|eli|ousli|ization|ation|ator|alism|iveness|fulness|ousness|aliti|iviti|biliti|logi)$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      stem = fp[1];
+      suffix = fp[2];
+      re = new RegExp(mgr0);
+      if (re.test(stem))
+        w = stem + step2list[suffix];
+    }
+
+    // Step 3
+    re = /^(.+?)(icate|ative|alize|iciti|ical|ful|ness)$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      stem = fp[1];
+      suffix = fp[2];
+      re = new RegExp(mgr0);
+      if (re.test(stem))
+        w = stem + step3list[suffix];
+    }
+
+    // Step 4
+    re = /^(.+?)(al|ance|ence|er|ic|able|ible|ant|ement|ment|ent|ou|ism|ate|iti|ous|ive|ize)$/;
+    re2 = /^(.+?)(s|t)(ion)$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      stem = fp[1];
+      re = new RegExp(mgr1);
+      if (re.test(stem))
+        w = stem;
+    }
+    else if (re2.test(w)) {
+      var fp = re2.exec(w);
+      stem = fp[1] + fp[2];
+      re2 = new RegExp(mgr1);
+      if (re2.test(stem))
+        w = stem;
+    }
+
+    // Step 5
+    re = /^(.+?)e$/;
+    if (re.test(w)) {
+      var fp = re.exec(w);
+      stem = fp[1];
+      re = new RegExp(mgr1);
+      re2 = new RegExp(meq1);
+      re3 = new RegExp("^" + C + v + "[^aeiouwxy]$");
+      if (re.test(stem) || (re2.test(stem) && !(re3.test(stem))))
+        w = stem;
+    }
+    re = /ll$/;
+    re2 = new RegExp(mgr1);
+    if (re.test(w) && re2.test(w)) {
+      re = /.$/;
+      w = w.replace(re,"");
+    }
+
+    // and turn initial Y back to y
+    if (firstch == "y")
+      w = firstch.toLowerCase() + w.substr(1);
+    return w;
+  }
+}
+
+
+
+/**
+ * Simple result scoring code.
+ */
+var Scorer = {
+  // Implement the following function to further tweak the score for each result
+  // The function takes a result array [filename, title, anchor, descr, score]
+  // and returns the new score.
+  /*
+  score: function(result) {
+    return result[4];
+  },
+  */
+
+  // query matches the full name of an object
+  objNameMatch: 11,
+  // or matches in the last dotted part of the object name
+  objPartialMatch: 6,
+  // Additive scores depending on the priority of the object
+  objPrio: {0:  15,   // used to be importantResults
+            1:  5,   // used to be objectResults
+            2: -5},  // used to be unimportantResults
+  //  Used when the priority is not in the mapping.
+  objPrioDefault: 0,
+
+  // query found in title
+  title: 15,
+  // query found in terms
+  term: 5
+};
+
+
+
+
+
+var splitChars = (function() {
+    var result = {};
+    var singles = [96, 180, 187, 191, 215, 247, 749, 885, 903, 907, 909, 930, 1014, 1648,
+         1748, 1809, 2416, 2473, 2481, 2526, 2601, 2609, 2612, 2615, 2653, 2702,
+         2706, 2729, 2737, 2740, 2857, 2865, 2868, 2910, 2928, 2948, 2961, 2971,
+         2973, 3085, 3089, 3113, 3124, 3213, 3217, 3241, 3252, 3295, 3341, 3345,
+         3369, 3506, 3516, 3633, 3715, 3721, 3736, 3744, 3748, 3750, 3756, 3761,
+         3781, 3912, 4239, 4347, 4681, 4695, 4697, 4745, 4785, 4799, 4801, 4823,
+         4881, 5760, 5901, 5997, 6313, 7405, 8024, 8026, 8028, 8030, 8117, 8125,
+         8133, 8181, 8468, 8485, 8487, 8489, 8494, 8527, 11311, 11359, 11687, 11695,
+         11703, 11711, 11719, 11727, 11735, 12448, 12539, 43010, 43014, 43019, 43587,
+         43696, 43713, 64286, 64297, 64311, 64317, 64319, 64322, 64325, 65141];
+    var i, j, start, end;
+    for (i = 0; i < singles.length; i++) {
+        result[singles[i]] = true;
+    }
+    var ranges = [[0, 47], [58, 64], [91, 94], [123, 169], [171, 177], [182, 184], [706, 709],
+         [722, 735], [741, 747], [751, 879], [888, 889], [894, 901], [1154, 1161],
+         [1318, 1328], [1367, 1368], [1370, 1376], [1416, 1487], [1515, 1519], [1523, 1568],
+         [1611, 1631], [1642, 1645], [1750, 1764], [1767, 1773], [1789, 1790], [1792, 1807],
+         [1840, 1868], [1958, 1968], [1970, 1983], [2027, 2035], [2038, 2041], [2043, 2047],
+         [2070, 2073], [2075, 2083], [2085, 2087], [2089, 2307], [2362, 2364], [2366, 2383],
+         [2385, 2391], [2402, 2405], [2419, 2424], [2432, 2436], [2445, 2446], [2449, 2450],
+         [2483, 2485], [2490, 2492], [2494, 2509], [2511, 2523], [2530, 2533], [2546, 2547],
+         [2554, 2564], [2571, 2574], [2577, 2578], [2618, 2648], [2655, 2661], [2672, 2673],
+         [2677, 2692], [2746, 2748], [2750, 2767], [2769, 2783], [2786, 2789], [2800, 2820],
+         [2829, 2830], [2833, 2834], [2874, 2876], [2878, 2907], [2914, 2917], [2930, 2946],
+         [2955, 2957], [2966, 2968], [2976, 2978], [2981, 2983], [2987, 2989], [3002, 3023],
+         [3025, 3045], [3059, 3076], [3130, 3132], [3134, 3159], [3162, 3167], [3170, 3173],
+         [3184, 3191], [3199, 3204], [3258, 3260], [3262, 3293], [3298, 3301], [3312, 3332],
+         [3386, 3388], [3390, 3423], [3426, 3429], [3446, 3449], [3456, 3460], [3479, 3481],
+         [3518, 3519], [3527, 3584], [3636, 3647], [3655, 3663], [3674, 3712], [3717, 3718],
+         [3723, 3724], [3726, 3731], [3752, 3753], [3764, 3772], [3774, 3775], [3783, 3791],
+         [3802, 3803], [3806, 3839], [3841, 3871], [3892, 3903], [3949, 3975], [3980, 4095],
+         [4139, 4158], [4170, 4175], [4182, 4185], [4190, 4192], [4194, 4196], [4199, 4205],
+         [4209, 4212], [4226, 4237], [4250, 4255], [4294, 4303], [4349, 4351], [4686, 4687],
+         [4702, 4703], [4750, 4751], [4790, 4791], [4806, 4807], [4886, 4887], [4955, 4968],
+         [4989, 4991], [5008, 5023], [5109, 5120], [5741, 5742], [5787, 5791], [5867, 5869],
+         [5873, 5887], [5906, 5919], [5938, 5951], [5970, 5983], [6001, 6015], [6068, 6102],
+         [6104, 6107], [6109, 6111], [6122, 6127], [6138, 6159], [6170, 6175], [6264, 6271],
+         [6315, 6319], [6390, 6399], [6429, 6469], [6510, 6511], [6517, 6527], [6572, 6592],
+         [6600, 6607], [6619, 6655], [6679, 6687], [6741, 6783], [6794, 6799], [6810, 6822],
+         [6824, 6916], [6964, 6980], [6988, 6991], [7002, 7042], [7073, 7085], [7098, 7167],
+         [7204, 7231], [7242, 7244], [7294, 7400], [7410, 7423], [7616, 7679], [7958, 7959],
+         [7966, 7967], [8006, 8007], [8014, 8015], [8062, 8063], [8127, 8129], [8141, 8143],
+         [8148, 8149], [8156, 8159], [8173, 8177], [8189, 8303], [8306, 8307], [8314, 8318],
+         [8330, 8335], [8341, 8449], [8451, 8454], [8456, 8457], [8470, 8472], [8478, 8483],
+         [8506, 8507], [8512, 8516], [8522, 8525], [8586, 9311], [9372, 9449], [9472, 10101],
+         [10132, 11263], [11493, 11498], [11503, 11516], [11518, 11519], [11558, 11567],
+         [11622, 11630], [11632, 11647], [11671, 11679], [11743, 11822], [11824, 12292],
+         [12296, 12320], [12330, 12336], [12342, 12343], [12349, 12352], [12439, 12444],
+         [12544, 12548], [12590, 12592], [12687, 12689], [12694, 12703], [12728, 12783],
+         [12800, 12831], [12842, 12880], [12896, 12927], [12938, 12976], [12992, 13311],
+         [19894, 19967], [40908, 40959], [42125, 42191], [42238, 42239], [42509, 42511],
+         [42540, 42559], [42592, 42593], [42607, 42622], [42648, 42655], [42736, 42774],
+         [42784, 42785], [42889, 42890], [42893, 43002], [43043, 43055], [43062, 43071],
+         [43124, 43137], [43188, 43215], [43226, 43249], [43256, 43258], [43260, 43263],
+         [43302, 43311], [43335, 43359], [43389, 43395], [43443, 43470], [43482, 43519],
+         [43561, 43583], [43596, 43599], [43610, 43615], [43639, 43641], [43643, 43647],
+         [43698, 43700], [43703, 43704], [43710, 43711], [43715, 43738], [43742, 43967],
+         [44003, 44015], [44026, 44031], [55204, 55215], [55239, 55242], [55292, 55295],
+         [57344, 63743], [64046, 64047], [64110, 64111], [64218, 64255], [64263, 64274],
+         [64280, 64284], [64434, 64466], [64830, 64847], [64912, 64913], [64968, 65007],
+         [65020, 65135], [65277, 65295], [65306, 65312], [65339, 65344], [65371, 65381],
+         [65471, 65473], [65480, 65481], [65488, 65489], [65496, 65497]];
+    for (i = 0; i < ranges.length; i++) {
+        start = ranges[i][0];
+        end = ranges[i][1];
+        for (j = start; j <= end; j++) {
+            result[j] = true;
+        }
+    }
+    return result;
+})();
+
+function splitQuery(query) {
+    var result = [];
+    var start = -1;
+    for (var i = 0; i < query.length; i++) {
+        if (splitChars[query.charCodeAt(i)]) {
+            if (start !== -1) {
+                result.push(query.slice(start, i));
+                start = -1;
+            }
+        } else if (start === -1) {
+            start = i;
+        }
+    }
+    if (start !== -1) {
+        result.push(query.slice(start));
+    }
+    return result;
+}
+
+
+
+
+/**
+ * Search Module
+ */
+var Search = {
+
+  _index : null,
+  _queued_query : null,
+  _pulse_status : -1,
+
+  init : function() {
+      var params = $.getQueryParameters();
+      if (params.q) {
+          var query = params.q[0];
+          $('input[name="q"]')[0].value = query;
+          this.performSearch(query);
+      }
+  },
+
+  loadIndex : function(url) {
+    $.ajax({type: "GET", url: url, data: null,
+            dataType: "script", cache: true,
+            complete: function(jqxhr, textstatus) {
+              if (textstatus != "success") {
+                document.getElementById("searchindexloader").src = url;
+              }
+            }});
+  },
+
+  setIndex : function(index) {
+    var q;
+    this._index = index;
+    if ((q = this._queued_query) !== null) {
+      this._queued_query = null;
+      Search.query(q);
+    }
+  },
+
+  hasIndex : function() {
+      return this._index !== null;
+  },
+
+  deferQuery : function(query) {
+      this._queued_query = query;
+  },
+
+  stopPulse : function() {
+      this._pulse_status = 0;
+  },
+
+  startPulse : function() {
+    if (this._pulse_status >= 0)
+        return;
+    function pulse() {
+      var i;
+      Search._pulse_status = (Search._pulse_status + 1) % 4;
+      var dotString = '';
+      for (i = 0; i < Search._pulse_status; i++)
+        dotString += '.';
+      Search.dots.text(dotString);
+      if (Search._pulse_status > -1)
+        window.setTimeout(pulse, 500);
+    }
+    pulse();
+  },
+
+  /**
+   * perform a search for something (or wait until index is loaded)
+   */
+  performSearch : function(query) {
+    // create the required interface elements
+    this.out = $('#search-results');
+    this.title = $('<h2>' + _('Searching') + '</h2>').appendTo(this.out);
+    this.dots = $('<span></span>').appendTo(this.title);
+    this.status = $('<p style="display: none"></p>').appendTo(this.out);
+    this.output = $('<ul class="search"/>').appendTo(this.out);
+
+    $('#search-progress').text(_('Preparing search...'));
+    this.startPulse();
+
+    // index already loaded, the browser was quick!
+    if (this.hasIndex())
+      this.query(query);
+    else
+      this.deferQuery(query);
+  },
+
+  /**
+   * execute search (requires search index to be loaded)
+   */
+  query : function(query) {
+    var i;
+    var stopwords = ["a","and","are","as","at","be","but","by","for","if","in","into","is","it","near","no","not","of","on","or","such","that","the","their","then","there","these","they","this","to","was","will","with"];
+
+    // stem the searchterms and add them to the correct list
+    var stemmer = new Stemmer();
+    var searchterms = [];
+    var excluded = [];
+    var hlterms = [];
+    var tmp = splitQuery(query);
+    var objectterms = [];
+    for (i = 0; i < tmp.length; i++) {
+      if (tmp[i] !== "") {
+          objectterms.push(tmp[i].toLowerCase());
+      }
+
+      if ($u.indexOf(stopwords, tmp[i].toLowerCase()) != -1 || tmp[i].match(/^\d+$/) ||
+          tmp[i] === "") {
+        // skip this "word"
+        continue;
+      }
+      // stem the word
+      var word = stemmer.stemWord(tmp[i].toLowerCase());
+      // prevent stemmer from cutting word smaller than two chars
+      if(word.length < 3 && tmp[i].length >= 3) {
+        word = tmp[i];
+      }
+      var toAppend;
+      // select the correct list
+      if (word[0] == '-') {
+        toAppend = excluded;
+        word = word.substr(1);
+      }
+      else {
+        toAppend = searchterms;
+        hlterms.push(tmp[i].toLowerCase());
+      }
+      // only add if not already in the list
+      if (!$u.contains(toAppend, word))
+        toAppend.push(word);
+    }
+    var highlightstring = '?highlight=' + $.urlencode(hlterms.join(" "));
+
+    // console.debug('SEARCH: searching for:');
+    // console.info('required: ', searchterms);
+    // console.info('excluded: ', excluded);
+
+    // prepare search
+    var terms = this._index.terms;
+    var titleterms = this._index.titleterms;
+
+    // array of [filename, title, anchor, descr, score]
+    var results = [];
+    $('#search-progress').empty();
+
+    // lookup as object
+    for (i = 0; i < objectterms.length; i++) {
+      var others = [].concat(objectterms.slice(0, i),
+                             objectterms.slice(i+1, objectterms.length));
+      results = results.concat(this.performObjectSearch(objectterms[i], others));
+    }
+
+    // lookup as search terms in fulltext
+    results = results.concat(this.performTermsSearch(searchterms, excluded, terms, titleterms));
+
+    // let the scorer override scores with a custom scoring function
+    if (Scorer.score) {
+      for (i = 0; i < results.length; i++)
+        results[i][4] = Scorer.score(results[i]);
+    }
+
+    // now sort the results by score (in opposite order of appearance, since the
+    // display function below uses pop() to retrieve items) and then
+    // alphabetically
+    results.sort(function(a, b) {
+      var left = a[4];
+      var right = b[4];
+      if (left > right) {
+        return 1;
+      } else if (left < right) {
+        return -1;
+      } else {
+        // same score: sort alphabetically
+        left = a[1].toLowerCase();
+        right = b[1].toLowerCase();
+        return (left > right) ? -1 : ((left < right) ? 1 : 0);
+      }
+    });
+
+    // for debugging
+    //Search.lastresults = results.slice();  // a copy
+    //console.info('search results:', Search.lastresults);
+
+    // print the results
+    var resultCount = results.length;
+    function displayNextItem() {
+      // results left, load the summary and display it
+      if (results.length) {
+        var item = results.pop();
+        var listItem = $('<li style="display:none"></li>');
+        if (DOCUMENTATION_OPTIONS.FILE_SUFFIX === '') {
+          // dirhtml builder
+          var dirname = item[0] + '/';
+          if (dirname.match(/\/index\/$/)) {
+            dirname = dirname.substring(0, dirname.length-6);
+          } else if (dirname == 'index/') {
+            dirname = '';
+          }
+          listItem.append($('<a/>').attr('href',
+            DOCUMENTATION_OPTIONS.URL_ROOT + dirname +
+            highlightstring + item[2]).html(item[1]));
+        } else {
+          // normal html builders
+          listItem.append($('<a/>').attr('href',
+            item[0] + DOCUMENTATION_OPTIONS.FILE_SUFFIX +
+            highlightstring + item[2]).html(item[1]));
+        }
+        if (item[3]) {
+          listItem.append($('<span> (' + item[3] + ')</span>'));
+          Search.output.append(listItem);
+          listItem.slideDown(5, function() {
+            displayNextItem();
+          });
+        } else if (DOCUMENTATION_OPTIONS.HAS_SOURCE) {
+          var suffix = DOCUMENTATION_OPTIONS.SOURCELINK_SUFFIX;
+          if (suffix === undefined) {
+            suffix = '.txt';
+          }
+          $.ajax({url: DOCUMENTATION_OPTIONS.URL_ROOT + '_sources/' + item[5] + (item[5].slice(-suffix.length) === suffix ? '' : suffix),
+                  dataType: "text",
+                  complete: function(jqxhr, textstatus) {
+                    var data = jqxhr.responseText;
+                    if (data !== '' && data !== undefined) {
+                      listItem.append(Search.makeSearchSummary(data, searchterms, hlterms));
+                    }
+                    Search.output.append(listItem);
+                    listItem.slideDown(5, function() {
+                      displayNextItem();
+                    });
+                  }});
+        } else {
+          // no source available, just display title
+          Search.output.append(listItem);
+          listItem.slideDown(5, function() {
+            displayNextItem();
+          });
+        }
+      }
+      // search finished, update title and status message
+      else {
+        Search.stopPulse();
+        Search.title.text(_('Search Results'));
+        if (!resultCount)
+          Search.status.text(_('Your search did not match any documents. Please make sure that all words are spelled correctly and that you\'ve selected enough categories.'));
+        else
+            Search.status.text(_('Search finished, found %s page(s) matching the search query.').replace('%s', resultCount));
+        Search.status.fadeIn(500);
+      }
+    }
+    displayNextItem();
+  },
+
+  /**
+   * search for object names
+   */
+  performObjectSearch : function(object, otherterms) {
+    var filenames = this._index.filenames;
+    var docnames = this._index.docnames;
+    var objects = this._index.objects;
+    var objnames = this._index.objnames;
+    var titles = this._index.titles;
+
+    var i;
+    var results = [];
+
+    for (var prefix in objects) {
+      for (var name in objects[prefix]) {
+        var fullname = (prefix ? prefix + '.' : '') + name;
+        if (fullname.toLowerCase().indexOf(object) > -1) {
+          var score = 0;
+          var parts = fullname.split('.');
+          // check for different match types: exact matches of full name or
+          // "last name" (i.e. last dotted part)
+          if (fullname == object || parts[parts.length - 1] == object) {
+            score += Scorer.objNameMatch;
+          // matches in last name
+          } else if (parts[parts.length - 1].indexOf(object) > -1) {
+            score += Scorer.objPartialMatch;
+          }
+          var match = objects[prefix][name];
+          var objname = objnames[match[1]][2];
+          var title = titles[match[0]];
+          // If more than one term searched for, we require other words to be
+          // found in the name/title/description
+          if (otherterms.length > 0) {
+            var haystack = (prefix + ' ' + name + ' ' +
+                            objname + ' ' + title).toLowerCase();
+            var allfound = true;
+            for (i = 0; i < otherterms.length; i++) {
+              if (haystack.indexOf(otherterms[i]) == -1) {
+                allfound = false;
+                break;
+              }
+            }
+            if (!allfound) {
+              continue;
+            }
+          }
+          var descr = objname + _(', in ') + title;
+
+          var anchor = match[3];
+          if (anchor === '')
+            anchor = fullname;
+          else if (anchor == '-')
+            anchor = objnames[match[1]][1] + '-' + fullname;
+          // add custom score for some objects according to scorer
+          if (Scorer.objPrio.hasOwnProperty(match[2])) {
+            score += Scorer.objPrio[match[2]];
+          } else {
+            score += Scorer.objPrioDefault;
+          }
+          results.push([docnames[match[0]], fullname, '#'+anchor, descr, score, filenames[match[0]]]);
+        }
+      }
+    }
+
+    return results;
+  },
+
+  /**
+   * search for full-text terms in the index
+   */
+  performTermsSearch : function(searchterms, excluded, terms, titleterms) {
+    var docnames = this._index.docnames;
+    var filenames = this._index.filenames;
+    var titles = this._index.titles;
+
+    var i, j, file;
+    var fileMap = {};
+    var scoreMap = {};
+    var results = [];
+
+    // perform the search on the required terms
+    for (i = 0; i < searchterms.length; i++) {
+      var word = searchterms[i];
+      var files = [];
+      var _o = [
+        {files: terms[word], score: Scorer.term},
+        {files: titleterms[word], score: Scorer.title}
+      ];
+
+      // no match but word was a required one
+      if ($u.every(_o, function(o){return o.files === undefined;})) {
+        break;
+      }
+      // found search word in contents
+      $u.each(_o, function(o) {
+        var _files = o.files;
+        if (_files === undefined)
+          return
+
+        if (_files.length === undefined)
+          _files = [_files];
+        files = files.concat(_files);
+
+        // set score for the word in each file to Scorer.term
+        for (j = 0; j < _files.length; j++) {
+          file = _files[j];
+          if (!(file in scoreMap))
+            scoreMap[file] = {}
+          scoreMap[file][word] = o.score;
+        }
+      });
+
+      // create the mapping
+      for (j = 0; j < files.length; j++) {
+        file = files[j];
+        if (file in fileMap)
+          fileMap[file].push(word);
+        else
+          fileMap[file] = [word];
+      }
+    }
+
+    // now check if the files don't contain excluded terms
+    for (file in fileMap) {
+      var valid = true;
+
+      // check if all requirements are matched
+      if (fileMap[file].length != searchterms.length)
+          continue;
+
+      // ensure that none of the excluded terms is in the search result
+      for (i = 0; i < excluded.length; i++) {
+        if (terms[excluded[i]] == file ||
+            titleterms[excluded[i]] == file ||
+            $u.contains(terms[excluded[i]] || [], file) ||
+            $u.contains(titleterms[excluded[i]] || [], file)) {
+          valid = false;
+          break;
+        }
+      }
+
+      // if we have still a valid result we can add it to the result list
+      if (valid) {
+        // select one (max) score for the file.
+        // for better ranking, we should calculate ranking by using words statistics like basic tf-idf...
+        var score = $u.max($u.map(fileMap[file], function(w){return scoreMap[file][w]}));
+        results.push([docnames[file], titles[file], '', null, score, filenames[file]]);
+      }
+    }
+    return results;
+  },
+
+  /**
+   * helper function to return a node containing the
+   * search summary for a given text. keywords is a list
+   * of stemmed words, hlwords is the list of normal, unstemmed
+   * words. the first one is used to find the occurrence, the
+   * latter for highlighting it.
+   */
+  makeSearchSummary : function(text, keywords, hlwords) {
+    var textLower = text.toLowerCase();
+    var start = 0;
+    $.each(keywords, function() {
+      var i = textLower.indexOf(this.toLowerCase());
+      if (i > -1)
+        start = i;
+    });
+    start = Math.max(start - 120, 0);
+    var excerpt = ((start > 0) ? '...' : '') +
+      $.trim(text.substr(start, 240)) +
+      ((start + 240 - text.length) ? '...' : '');
+    var rv = $('<div class="context"></div>').text(excerpt);
+    $.each(hlwords, function() {
+      rv = rv.highlightText(this, 'highlighted');
+    });
+    return rv;
+  }
+};
+
+$(document).ready(function() {
+  Search.init();
+});
\ No newline at end of file

From 51fb7c158da4f0182de57a6c64cc32327dc78b8b Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 18:38:48 +0930
Subject: [PATCH 160/183] added sphinx search extension and removed
 searchtools.js

---
 _static/searchtools.js | 761 -----------------------------------------
 docs/conf.py           |   1 +
 2 files changed, 1 insertion(+), 761 deletions(-)
 delete mode 100644 _static/searchtools.js

diff --git a/_static/searchtools.js b/_static/searchtools.js
deleted file mode 100644
index 41b83367..00000000
--- a/_static/searchtools.js
+++ /dev/null
@@ -1,761 +0,0 @@
-/*
- * searchtools.js_t
- * ~~~~~~~~~~~~~~~~
- *
- * Sphinx JavaScript utilities for the full-text search.
- *
- * :copyright: Copyright 2007-2018 by the Sphinx team, see AUTHORS.
- * :license: BSD, see LICENSE for details.
- *
- */
-
-
-/* Non-minified version JS is _stemmer.js if file is provided */ 
-/**
- * Porter Stemmer
- */
-var Stemmer = function() {
-
-  var step2list = {
-    ational: 'ate',
-    tional: 'tion',
-    enci: 'ence',
-    anci: 'ance',
-    izer: 'ize',
-    bli: 'ble',
-    alli: 'al',
-    entli: 'ent',
-    eli: 'e',
-    ousli: 'ous',
-    ization: 'ize',
-    ation: 'ate',
-    ator: 'ate',
-    alism: 'al',
-    iveness: 'ive',
-    fulness: 'ful',
-    ousness: 'ous',
-    aliti: 'al',
-    iviti: 'ive',
-    biliti: 'ble',
-    logi: 'log'
-  };
-
-  var step3list = {
-    icate: 'ic',
-    ative: '',
-    alize: 'al',
-    iciti: 'ic',
-    ical: 'ic',
-    ful: '',
-    ness: ''
-  };
-
-  var c = "[^aeiou]";          // consonant
-  var v = "[aeiouy]";          // vowel
-  var C = c + "[^aeiouy]*";    // consonant sequence
-  var V = v + "[aeiou]*";      // vowel sequence
-
-  var mgr0 = "^(" + C + ")?" + V + C;                      // [C]VC... is m>0
-  var meq1 = "^(" + C + ")?" + V + C + "(" + V + ")?$";    // [C]VC[V] is m=1
-  var mgr1 = "^(" + C + ")?" + V + C + V + C;              // [C]VCVC... is m>1
-  var s_v   = "^(" + C + ")?" + v;                         // vowel in stem
-
-  this.stemWord = function (w) {
-    var stem;
-    var suffix;
-    var firstch;
-    var origword = w;
-
-    if (w.length < 3)
-      return w;
-
-    var re;
-    var re2;
-    var re3;
-    var re4;
-
-    firstch = w.substr(0,1);
-    if (firstch == "y")
-      w = firstch.toUpperCase() + w.substr(1);
-
-    // Step 1a
-    re = /^(.+?)(ss|i)es$/;
-    re2 = /^(.+?)([^s])s$/;
-
-    if (re.test(w))
-      w = w.replace(re,"$1$2");
-    else if (re2.test(w))
-      w = w.replace(re2,"$1$2");
-
-    // Step 1b
-    re = /^(.+?)eed$/;
-    re2 = /^(.+?)(ed|ing)$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      re = new RegExp(mgr0);
-      if (re.test(fp[1])) {
-        re = /.$/;
-        w = w.replace(re,"");
-      }
-    }
-    else if (re2.test(w)) {
-      var fp = re2.exec(w);
-      stem = fp[1];
-      re2 = new RegExp(s_v);
-      if (re2.test(stem)) {
-        w = stem;
-        re2 = /(at|bl|iz)$/;
-        re3 = new RegExp("([^aeiouylsz])\\1$");
-        re4 = new RegExp("^" + C + v + "[^aeiouwxy]$");
-        if (re2.test(w))
-          w = w + "e";
-        else if (re3.test(w)) {
-          re = /.$/;
-          w = w.replace(re,"");
-        }
-        else if (re4.test(w))
-          w = w + "e";
-      }
-    }
-
-    // Step 1c
-    re = /^(.+?)y$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      stem = fp[1];
-      re = new RegExp(s_v);
-      if (re.test(stem))
-        w = stem + "i";
-    }
-
-    // Step 2
-    re = /^(.+?)(ational|tional|enci|anci|izer|bli|alli|entli|eli|ousli|ization|ation|ator|alism|iveness|fulness|ousness|aliti|iviti|biliti|logi)$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      stem = fp[1];
-      suffix = fp[2];
-      re = new RegExp(mgr0);
-      if (re.test(stem))
-        w = stem + step2list[suffix];
-    }
-
-    // Step 3
-    re = /^(.+?)(icate|ative|alize|iciti|ical|ful|ness)$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      stem = fp[1];
-      suffix = fp[2];
-      re = new RegExp(mgr0);
-      if (re.test(stem))
-        w = stem + step3list[suffix];
-    }
-
-    // Step 4
-    re = /^(.+?)(al|ance|ence|er|ic|able|ible|ant|ement|ment|ent|ou|ism|ate|iti|ous|ive|ize)$/;
-    re2 = /^(.+?)(s|t)(ion)$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      stem = fp[1];
-      re = new RegExp(mgr1);
-      if (re.test(stem))
-        w = stem;
-    }
-    else if (re2.test(w)) {
-      var fp = re2.exec(w);
-      stem = fp[1] + fp[2];
-      re2 = new RegExp(mgr1);
-      if (re2.test(stem))
-        w = stem;
-    }
-
-    // Step 5
-    re = /^(.+?)e$/;
-    if (re.test(w)) {
-      var fp = re.exec(w);
-      stem = fp[1];
-      re = new RegExp(mgr1);
-      re2 = new RegExp(meq1);
-      re3 = new RegExp("^" + C + v + "[^aeiouwxy]$");
-      if (re.test(stem) || (re2.test(stem) && !(re3.test(stem))))
-        w = stem;
-    }
-    re = /ll$/;
-    re2 = new RegExp(mgr1);
-    if (re.test(w) && re2.test(w)) {
-      re = /.$/;
-      w = w.replace(re,"");
-    }
-
-    // and turn initial Y back to y
-    if (firstch == "y")
-      w = firstch.toLowerCase() + w.substr(1);
-    return w;
-  }
-}
-
-
-
-/**
- * Simple result scoring code.
- */
-var Scorer = {
-  // Implement the following function to further tweak the score for each result
-  // The function takes a result array [filename, title, anchor, descr, score]
-  // and returns the new score.
-  /*
-  score: function(result) {
-    return result[4];
-  },
-  */
-
-  // query matches the full name of an object
-  objNameMatch: 11,
-  // or matches in the last dotted part of the object name
-  objPartialMatch: 6,
-  // Additive scores depending on the priority of the object
-  objPrio: {0:  15,   // used to be importantResults
-            1:  5,   // used to be objectResults
-            2: -5},  // used to be unimportantResults
-  //  Used when the priority is not in the mapping.
-  objPrioDefault: 0,
-
-  // query found in title
-  title: 15,
-  // query found in terms
-  term: 5
-};
-
-
-
-
-
-var splitChars = (function() {
-    var result = {};
-    var singles = [96, 180, 187, 191, 215, 247, 749, 885, 903, 907, 909, 930, 1014, 1648,
-         1748, 1809, 2416, 2473, 2481, 2526, 2601, 2609, 2612, 2615, 2653, 2702,
-         2706, 2729, 2737, 2740, 2857, 2865, 2868, 2910, 2928, 2948, 2961, 2971,
-         2973, 3085, 3089, 3113, 3124, 3213, 3217, 3241, 3252, 3295, 3341, 3345,
-         3369, 3506, 3516, 3633, 3715, 3721, 3736, 3744, 3748, 3750, 3756, 3761,
-         3781, 3912, 4239, 4347, 4681, 4695, 4697, 4745, 4785, 4799, 4801, 4823,
-         4881, 5760, 5901, 5997, 6313, 7405, 8024, 8026, 8028, 8030, 8117, 8125,
-         8133, 8181, 8468, 8485, 8487, 8489, 8494, 8527, 11311, 11359, 11687, 11695,
-         11703, 11711, 11719, 11727, 11735, 12448, 12539, 43010, 43014, 43019, 43587,
-         43696, 43713, 64286, 64297, 64311, 64317, 64319, 64322, 64325, 65141];
-    var i, j, start, end;
-    for (i = 0; i < singles.length; i++) {
-        result[singles[i]] = true;
-    }
-    var ranges = [[0, 47], [58, 64], [91, 94], [123, 169], [171, 177], [182, 184], [706, 709],
-         [722, 735], [741, 747], [751, 879], [888, 889], [894, 901], [1154, 1161],
-         [1318, 1328], [1367, 1368], [1370, 1376], [1416, 1487], [1515, 1519], [1523, 1568],
-         [1611, 1631], [1642, 1645], [1750, 1764], [1767, 1773], [1789, 1790], [1792, 1807],
-         [1840, 1868], [1958, 1968], [1970, 1983], [2027, 2035], [2038, 2041], [2043, 2047],
-         [2070, 2073], [2075, 2083], [2085, 2087], [2089, 2307], [2362, 2364], [2366, 2383],
-         [2385, 2391], [2402, 2405], [2419, 2424], [2432, 2436], [2445, 2446], [2449, 2450],
-         [2483, 2485], [2490, 2492], [2494, 2509], [2511, 2523], [2530, 2533], [2546, 2547],
-         [2554, 2564], [2571, 2574], [2577, 2578], [2618, 2648], [2655, 2661], [2672, 2673],
-         [2677, 2692], [2746, 2748], [2750, 2767], [2769, 2783], [2786, 2789], [2800, 2820],
-         [2829, 2830], [2833, 2834], [2874, 2876], [2878, 2907], [2914, 2917], [2930, 2946],
-         [2955, 2957], [2966, 2968], [2976, 2978], [2981, 2983], [2987, 2989], [3002, 3023],
-         [3025, 3045], [3059, 3076], [3130, 3132], [3134, 3159], [3162, 3167], [3170, 3173],
-         [3184, 3191], [3199, 3204], [3258, 3260], [3262, 3293], [3298, 3301], [3312, 3332],
-         [3386, 3388], [3390, 3423], [3426, 3429], [3446, 3449], [3456, 3460], [3479, 3481],
-         [3518, 3519], [3527, 3584], [3636, 3647], [3655, 3663], [3674, 3712], [3717, 3718],
-         [3723, 3724], [3726, 3731], [3752, 3753], [3764, 3772], [3774, 3775], [3783, 3791],
-         [3802, 3803], [3806, 3839], [3841, 3871], [3892, 3903], [3949, 3975], [3980, 4095],
-         [4139, 4158], [4170, 4175], [4182, 4185], [4190, 4192], [4194, 4196], [4199, 4205],
-         [4209, 4212], [4226, 4237], [4250, 4255], [4294, 4303], [4349, 4351], [4686, 4687],
-         [4702, 4703], [4750, 4751], [4790, 4791], [4806, 4807], [4886, 4887], [4955, 4968],
-         [4989, 4991], [5008, 5023], [5109, 5120], [5741, 5742], [5787, 5791], [5867, 5869],
-         [5873, 5887], [5906, 5919], [5938, 5951], [5970, 5983], [6001, 6015], [6068, 6102],
-         [6104, 6107], [6109, 6111], [6122, 6127], [6138, 6159], [6170, 6175], [6264, 6271],
-         [6315, 6319], [6390, 6399], [6429, 6469], [6510, 6511], [6517, 6527], [6572, 6592],
-         [6600, 6607], [6619, 6655], [6679, 6687], [6741, 6783], [6794, 6799], [6810, 6822],
-         [6824, 6916], [6964, 6980], [6988, 6991], [7002, 7042], [7073, 7085], [7098, 7167],
-         [7204, 7231], [7242, 7244], [7294, 7400], [7410, 7423], [7616, 7679], [7958, 7959],
-         [7966, 7967], [8006, 8007], [8014, 8015], [8062, 8063], [8127, 8129], [8141, 8143],
-         [8148, 8149], [8156, 8159], [8173, 8177], [8189, 8303], [8306, 8307], [8314, 8318],
-         [8330, 8335], [8341, 8449], [8451, 8454], [8456, 8457], [8470, 8472], [8478, 8483],
-         [8506, 8507], [8512, 8516], [8522, 8525], [8586, 9311], [9372, 9449], [9472, 10101],
-         [10132, 11263], [11493, 11498], [11503, 11516], [11518, 11519], [11558, 11567],
-         [11622, 11630], [11632, 11647], [11671, 11679], [11743, 11822], [11824, 12292],
-         [12296, 12320], [12330, 12336], [12342, 12343], [12349, 12352], [12439, 12444],
-         [12544, 12548], [12590, 12592], [12687, 12689], [12694, 12703], [12728, 12783],
-         [12800, 12831], [12842, 12880], [12896, 12927], [12938, 12976], [12992, 13311],
-         [19894, 19967], [40908, 40959], [42125, 42191], [42238, 42239], [42509, 42511],
-         [42540, 42559], [42592, 42593], [42607, 42622], [42648, 42655], [42736, 42774],
-         [42784, 42785], [42889, 42890], [42893, 43002], [43043, 43055], [43062, 43071],
-         [43124, 43137], [43188, 43215], [43226, 43249], [43256, 43258], [43260, 43263],
-         [43302, 43311], [43335, 43359], [43389, 43395], [43443, 43470], [43482, 43519],
-         [43561, 43583], [43596, 43599], [43610, 43615], [43639, 43641], [43643, 43647],
-         [43698, 43700], [43703, 43704], [43710, 43711], [43715, 43738], [43742, 43967],
-         [44003, 44015], [44026, 44031], [55204, 55215], [55239, 55242], [55292, 55295],
-         [57344, 63743], [64046, 64047], [64110, 64111], [64218, 64255], [64263, 64274],
-         [64280, 64284], [64434, 64466], [64830, 64847], [64912, 64913], [64968, 65007],
-         [65020, 65135], [65277, 65295], [65306, 65312], [65339, 65344], [65371, 65381],
-         [65471, 65473], [65480, 65481], [65488, 65489], [65496, 65497]];
-    for (i = 0; i < ranges.length; i++) {
-        start = ranges[i][0];
-        end = ranges[i][1];
-        for (j = start; j <= end; j++) {
-            result[j] = true;
-        }
-    }
-    return result;
-})();
-
-function splitQuery(query) {
-    var result = [];
-    var start = -1;
-    for (var i = 0; i < query.length; i++) {
-        if (splitChars[query.charCodeAt(i)]) {
-            if (start !== -1) {
-                result.push(query.slice(start, i));
-                start = -1;
-            }
-        } else if (start === -1) {
-            start = i;
-        }
-    }
-    if (start !== -1) {
-        result.push(query.slice(start));
-    }
-    return result;
-}
-
-
-
-
-/**
- * Search Module
- */
-var Search = {
-
-  _index : null,
-  _queued_query : null,
-  _pulse_status : -1,
-
-  init : function() {
-      var params = $.getQueryParameters();
-      if (params.q) {
-          var query = params.q[0];
-          $('input[name="q"]')[0].value = query;
-          this.performSearch(query);
-      }
-  },
-
-  loadIndex : function(url) {
-    $.ajax({type: "GET", url: url, data: null,
-            dataType: "script", cache: true,
-            complete: function(jqxhr, textstatus) {
-              if (textstatus != "success") {
-                document.getElementById("searchindexloader").src = url;
-              }
-            }});
-  },
-
-  setIndex : function(index) {
-    var q;
-    this._index = index;
-    if ((q = this._queued_query) !== null) {
-      this._queued_query = null;
-      Search.query(q);
-    }
-  },
-
-  hasIndex : function() {
-      return this._index !== null;
-  },
-
-  deferQuery : function(query) {
-      this._queued_query = query;
-  },
-
-  stopPulse : function() {
-      this._pulse_status = 0;
-  },
-
-  startPulse : function() {
-    if (this._pulse_status >= 0)
-        return;
-    function pulse() {
-      var i;
-      Search._pulse_status = (Search._pulse_status + 1) % 4;
-      var dotString = '';
-      for (i = 0; i < Search._pulse_status; i++)
-        dotString += '.';
-      Search.dots.text(dotString);
-      if (Search._pulse_status > -1)
-        window.setTimeout(pulse, 500);
-    }
-    pulse();
-  },
-
-  /**
-   * perform a search for something (or wait until index is loaded)
-   */
-  performSearch : function(query) {
-    // create the required interface elements
-    this.out = $('#search-results');
-    this.title = $('<h2>' + _('Searching') + '</h2>').appendTo(this.out);
-    this.dots = $('<span></span>').appendTo(this.title);
-    this.status = $('<p style="display: none"></p>').appendTo(this.out);
-    this.output = $('<ul class="search"/>').appendTo(this.out);
-
-    $('#search-progress').text(_('Preparing search...'));
-    this.startPulse();
-
-    // index already loaded, the browser was quick!
-    if (this.hasIndex())
-      this.query(query);
-    else
-      this.deferQuery(query);
-  },
-
-  /**
-   * execute search (requires search index to be loaded)
-   */
-  query : function(query) {
-    var i;
-    var stopwords = ["a","and","are","as","at","be","but","by","for","if","in","into","is","it","near","no","not","of","on","or","such","that","the","their","then","there","these","they","this","to","was","will","with"];
-
-    // stem the searchterms and add them to the correct list
-    var stemmer = new Stemmer();
-    var searchterms = [];
-    var excluded = [];
-    var hlterms = [];
-    var tmp = splitQuery(query);
-    var objectterms = [];
-    for (i = 0; i < tmp.length; i++) {
-      if (tmp[i] !== "") {
-          objectterms.push(tmp[i].toLowerCase());
-      }
-
-      if ($u.indexOf(stopwords, tmp[i].toLowerCase()) != -1 || tmp[i].match(/^\d+$/) ||
-          tmp[i] === "") {
-        // skip this "word"
-        continue;
-      }
-      // stem the word
-      var word = stemmer.stemWord(tmp[i].toLowerCase());
-      // prevent stemmer from cutting word smaller than two chars
-      if(word.length < 3 && tmp[i].length >= 3) {
-        word = tmp[i];
-      }
-      var toAppend;
-      // select the correct list
-      if (word[0] == '-') {
-        toAppend = excluded;
-        word = word.substr(1);
-      }
-      else {
-        toAppend = searchterms;
-        hlterms.push(tmp[i].toLowerCase());
-      }
-      // only add if not already in the list
-      if (!$u.contains(toAppend, word))
-        toAppend.push(word);
-    }
-    var highlightstring = '?highlight=' + $.urlencode(hlterms.join(" "));
-
-    // console.debug('SEARCH: searching for:');
-    // console.info('required: ', searchterms);
-    // console.info('excluded: ', excluded);
-
-    // prepare search
-    var terms = this._index.terms;
-    var titleterms = this._index.titleterms;
-
-    // array of [filename, title, anchor, descr, score]
-    var results = [];
-    $('#search-progress').empty();
-
-    // lookup as object
-    for (i = 0; i < objectterms.length; i++) {
-      var others = [].concat(objectterms.slice(0, i),
-                             objectterms.slice(i+1, objectterms.length));
-      results = results.concat(this.performObjectSearch(objectterms[i], others));
-    }
-
-    // lookup as search terms in fulltext
-    results = results.concat(this.performTermsSearch(searchterms, excluded, terms, titleterms));
-
-    // let the scorer override scores with a custom scoring function
-    if (Scorer.score) {
-      for (i = 0; i < results.length; i++)
-        results[i][4] = Scorer.score(results[i]);
-    }
-
-    // now sort the results by score (in opposite order of appearance, since the
-    // display function below uses pop() to retrieve items) and then
-    // alphabetically
-    results.sort(function(a, b) {
-      var left = a[4];
-      var right = b[4];
-      if (left > right) {
-        return 1;
-      } else if (left < right) {
-        return -1;
-      } else {
-        // same score: sort alphabetically
-        left = a[1].toLowerCase();
-        right = b[1].toLowerCase();
-        return (left > right) ? -1 : ((left < right) ? 1 : 0);
-      }
-    });
-
-    // for debugging
-    //Search.lastresults = results.slice();  // a copy
-    //console.info('search results:', Search.lastresults);
-
-    // print the results
-    var resultCount = results.length;
-    function displayNextItem() {
-      // results left, load the summary and display it
-      if (results.length) {
-        var item = results.pop();
-        var listItem = $('<li style="display:none"></li>');
-        if (DOCUMENTATION_OPTIONS.FILE_SUFFIX === '') {
-          // dirhtml builder
-          var dirname = item[0] + '/';
-          if (dirname.match(/\/index\/$/)) {
-            dirname = dirname.substring(0, dirname.length-6);
-          } else if (dirname == 'index/') {
-            dirname = '';
-          }
-          listItem.append($('<a/>').attr('href',
-            DOCUMENTATION_OPTIONS.URL_ROOT + dirname +
-            highlightstring + item[2]).html(item[1]));
-        } else {
-          // normal html builders
-          listItem.append($('<a/>').attr('href',
-            item[0] + DOCUMENTATION_OPTIONS.FILE_SUFFIX +
-            highlightstring + item[2]).html(item[1]));
-        }
-        if (item[3]) {
-          listItem.append($('<span> (' + item[3] + ')</span>'));
-          Search.output.append(listItem);
-          listItem.slideDown(5, function() {
-            displayNextItem();
-          });
-        } else if (DOCUMENTATION_OPTIONS.HAS_SOURCE) {
-          var suffix = DOCUMENTATION_OPTIONS.SOURCELINK_SUFFIX;
-          if (suffix === undefined) {
-            suffix = '.txt';
-          }
-          $.ajax({url: DOCUMENTATION_OPTIONS.URL_ROOT + '_sources/' + item[5] + (item[5].slice(-suffix.length) === suffix ? '' : suffix),
-                  dataType: "text",
-                  complete: function(jqxhr, textstatus) {
-                    var data = jqxhr.responseText;
-                    if (data !== '' && data !== undefined) {
-                      listItem.append(Search.makeSearchSummary(data, searchterms, hlterms));
-                    }
-                    Search.output.append(listItem);
-                    listItem.slideDown(5, function() {
-                      displayNextItem();
-                    });
-                  }});
-        } else {
-          // no source available, just display title
-          Search.output.append(listItem);
-          listItem.slideDown(5, function() {
-            displayNextItem();
-          });
-        }
-      }
-      // search finished, update title and status message
-      else {
-        Search.stopPulse();
-        Search.title.text(_('Search Results'));
-        if (!resultCount)
-          Search.status.text(_('Your search did not match any documents. Please make sure that all words are spelled correctly and that you\'ve selected enough categories.'));
-        else
-            Search.status.text(_('Search finished, found %s page(s) matching the search query.').replace('%s', resultCount));
-        Search.status.fadeIn(500);
-      }
-    }
-    displayNextItem();
-  },
-
-  /**
-   * search for object names
-   */
-  performObjectSearch : function(object, otherterms) {
-    var filenames = this._index.filenames;
-    var docnames = this._index.docnames;
-    var objects = this._index.objects;
-    var objnames = this._index.objnames;
-    var titles = this._index.titles;
-
-    var i;
-    var results = [];
-
-    for (var prefix in objects) {
-      for (var name in objects[prefix]) {
-        var fullname = (prefix ? prefix + '.' : '') + name;
-        if (fullname.toLowerCase().indexOf(object) > -1) {
-          var score = 0;
-          var parts = fullname.split('.');
-          // check for different match types: exact matches of full name or
-          // "last name" (i.e. last dotted part)
-          if (fullname == object || parts[parts.length - 1] == object) {
-            score += Scorer.objNameMatch;
-          // matches in last name
-          } else if (parts[parts.length - 1].indexOf(object) > -1) {
-            score += Scorer.objPartialMatch;
-          }
-          var match = objects[prefix][name];
-          var objname = objnames[match[1]][2];
-          var title = titles[match[0]];
-          // If more than one term searched for, we require other words to be
-          // found in the name/title/description
-          if (otherterms.length > 0) {
-            var haystack = (prefix + ' ' + name + ' ' +
-                            objname + ' ' + title).toLowerCase();
-            var allfound = true;
-            for (i = 0; i < otherterms.length; i++) {
-              if (haystack.indexOf(otherterms[i]) == -1) {
-                allfound = false;
-                break;
-              }
-            }
-            if (!allfound) {
-              continue;
-            }
-          }
-          var descr = objname + _(', in ') + title;
-
-          var anchor = match[3];
-          if (anchor === '')
-            anchor = fullname;
-          else if (anchor == '-')
-            anchor = objnames[match[1]][1] + '-' + fullname;
-          // add custom score for some objects according to scorer
-          if (Scorer.objPrio.hasOwnProperty(match[2])) {
-            score += Scorer.objPrio[match[2]];
-          } else {
-            score += Scorer.objPrioDefault;
-          }
-          results.push([docnames[match[0]], fullname, '#'+anchor, descr, score, filenames[match[0]]]);
-        }
-      }
-    }
-
-    return results;
-  },
-
-  /**
-   * search for full-text terms in the index
-   */
-  performTermsSearch : function(searchterms, excluded, terms, titleterms) {
-    var docnames = this._index.docnames;
-    var filenames = this._index.filenames;
-    var titles = this._index.titles;
-
-    var i, j, file;
-    var fileMap = {};
-    var scoreMap = {};
-    var results = [];
-
-    // perform the search on the required terms
-    for (i = 0; i < searchterms.length; i++) {
-      var word = searchterms[i];
-      var files = [];
-      var _o = [
-        {files: terms[word], score: Scorer.term},
-        {files: titleterms[word], score: Scorer.title}
-      ];
-
-      // no match but word was a required one
-      if ($u.every(_o, function(o){return o.files === undefined;})) {
-        break;
-      }
-      // found search word in contents
-      $u.each(_o, function(o) {
-        var _files = o.files;
-        if (_files === undefined)
-          return
-
-        if (_files.length === undefined)
-          _files = [_files];
-        files = files.concat(_files);
-
-        // set score for the word in each file to Scorer.term
-        for (j = 0; j < _files.length; j++) {
-          file = _files[j];
-          if (!(file in scoreMap))
-            scoreMap[file] = {}
-          scoreMap[file][word] = o.score;
-        }
-      });
-
-      // create the mapping
-      for (j = 0; j < files.length; j++) {
-        file = files[j];
-        if (file in fileMap)
-          fileMap[file].push(word);
-        else
-          fileMap[file] = [word];
-      }
-    }
-
-    // now check if the files don't contain excluded terms
-    for (file in fileMap) {
-      var valid = true;
-
-      // check if all requirements are matched
-      if (fileMap[file].length != searchterms.length)
-          continue;
-
-      // ensure that none of the excluded terms is in the search result
-      for (i = 0; i < excluded.length; i++) {
-        if (terms[excluded[i]] == file ||
-            titleterms[excluded[i]] == file ||
-            $u.contains(terms[excluded[i]] || [], file) ||
-            $u.contains(titleterms[excluded[i]] || [], file)) {
-          valid = false;
-          break;
-        }
-      }
-
-      // if we have still a valid result we can add it to the result list
-      if (valid) {
-        // select one (max) score for the file.
-        // for better ranking, we should calculate ranking by using words statistics like basic tf-idf...
-        var score = $u.max($u.map(fileMap[file], function(w){return scoreMap[file][w]}));
-        results.push([docnames[file], titles[file], '', null, score, filenames[file]]);
-      }
-    }
-    return results;
-  },
-
-  /**
-   * helper function to return a node containing the
-   * search summary for a given text. keywords is a list
-   * of stemmed words, hlwords is the list of normal, unstemmed
-   * words. the first one is used to find the occurrence, the
-   * latter for highlighting it.
-   */
-  makeSearchSummary : function(text, keywords, hlwords) {
-    var textLower = text.toLowerCase();
-    var start = 0;
-    $.each(keywords, function() {
-      var i = textLower.indexOf(this.toLowerCase());
-      if (i > -1)
-        start = i;
-    });
-    start = Math.max(start - 120, 0);
-    var excerpt = ((start > 0) ? '...' : '') +
-      $.trim(text.substr(start, 240)) +
-      ((start + 240 - text.length) ? '...' : '');
-    var rv = $('<div class="context"></div>').text(excerpt);
-    $.each(hlwords, function() {
-      rv = rv.highlightText(this, 'highlighted');
-    });
-    return rv;
-  }
-};
-
-$(document).ready(function() {
-  Search.init();
-});
\ No newline at end of file
diff --git a/docs/conf.py b/docs/conf.py
index 8cc5e4f9..123c058f 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -53,6 +53,7 @@
   'sphinx_inline_tabs',
   'pathrole',
   'hoverxref.extension',
+  'sphinx_search.extension',
 ]
 
 numfig = True

From a10707da793fa17704b88bb8f99bda6b7e2dc9dd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 19:37:27 +0930
Subject: [PATCH 161/183] fixed paths but removed sub within paths

---
 .vscode/dryrun.log                                       | 1 -
 .vscode/targets.log                                      | 9 +++++----
 .../openms-user-tutorial.md                              | 9 ++++-----
 3 files changed, 9 insertions(+), 10 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 14c7e083..84d7215f 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,6 +1,5 @@
 make --dry-run --always-make --keep-going --print-directory
 make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
 sphinx-build -M help "docs" "build"  
- 
 make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
  
diff --git a/.vscode/targets.log b/.vscode/targets.log
index b513bb3d..9f9e129d 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -8,7 +8,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # This program built for i386-apple-darwin11.3.0
  
 
-# Make data base, printed on Sun Aug 14 14:42:59 2022
+# Make data base, printed on Sun Aug 14 19:33:51 2022
 
 # Variables
 
@@ -21,6 +21,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # makefile (from `Makefile', line 7)
 SPHINXPROJ = openms
 # automatic
+ 
 @D = $(patsubst %/,%,$(dir $@))
 # automatic
 @F = $(notdir $@)
@@ -29,7 +30,6 @@ CURDIR := /Users/christinakumar/openms-docs/OpenMS-docs
 # makefile
 SHELL = /bin/sh
 # environment
- 
 VSCODE_NLS_CONFIG = {"locale":"en-us","availableLanguages":{},"_languagePackSupport":true}
 # environment
 _ = /usr/bin/make
@@ -126,6 +126,7 @@ XPC_SERVICE_NAME = application.com.microsoft.VSCode.12929192943.12929192949
 # makefile (from `Makefile', line 6)
 SPHINXBUILD = sphinx-build
 # automatic
+ 
 +F = $(notdir $+)
 # environment
 __CF_USER_TEXT_ENCODING = 0x1F5:0x0:0x0
@@ -186,7 +187,6 @@ all: Makefile
 #  Needs to be updated (-q is set).
 # automatic
 # @ := all
- 
 # automatic
 # % := 
 # automatic
@@ -209,6 +209,7 @@ all: Makefile
 
 .PHONY: help Makefile
 #  Implicit rule search has not been done.
+ 
 #  Modification time never checked.
 #  File has not been updated.
 
@@ -253,6 +254,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Sun Aug 14 14:42:59 2022
+# Finished Make data base on Sun Aug 14 19:33:51 2022
 
  
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 44eee329..58b0706e 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -27,7 +27,7 @@ For Windows, you call:
 
 - The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
 - The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe.
 
 On macOS, you call:
 
@@ -86,8 +86,7 @@ graphical user interface) or `msconvert` (a simple command line tool).
 |:--:|
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see <a href="#figure-2">Fig. 2</a>)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
-Both tools are
-available in: {{ '{path}`C:,Program Files,OpenMS-{0},share,OpenMS, THIRDPARTY,pwiz-bin`'.format(version) }}.
+Both tools are available in: {path}`C:,Program Files,OpenMS-2.7.0,share,OpenMS, THIRDPARTY,pwiz-bin`.
 
 You can find a small RAW file on the USB stick {path}`C:,Example_Data,Introduction,datasets,raw`.
 
@@ -142,7 +141,7 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 |:--:|
 |Figure 4: 3D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities.|
 
-- Start TOPPView (see Windows' Start-Menu or {{ '{path}`Applications, OpenMS-{0}`'.format(version)}} on macOS)
+- Start TOPPView (see Windows' Start-Menu or {path}`Applications,OpenMS-2.7.0` on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
 of the USB stick to, and select {path}`Example_Data,Introduction,datasets,small,velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
@@ -2814,7 +2813,7 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 |Figure 51: QC set creation from ZipLoop.|
 
 
-<div class="admonition task" name="taskX">
+<div class="admonition task">
 <p class="title">**Task**</p>
 For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
 </div>

From fef45079dd8a4f1d96a85d6d94224cec64170ee5 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 19:46:52 +0930
Subject: [PATCH 162/183] fixed a couple of minor errors. one where the p title
 didn't include admonition and a missing backtick

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 58b0706e..ff2874d4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -27,7 +27,7 @@ For Windows, you call:
 
 - The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
 - The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe.
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
 
 On macOS, you call:
 
@@ -2814,7 +2814,7 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 
 
 <div class="admonition task">
-<p class="title">**Task**</p>
+<p class="admonition-title">**Task**</p>
 For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
 </div>
 

From 0951e1ebab90a607923e2b4366fa235ed7fdaa64 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 20:01:14 +0930
Subject: [PATCH 163/183] fix path

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index ff2874d4..076a6b18 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -27,7 +27,7 @@ For Windows, you call:
 
 - The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
 - The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick: {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
 
 On macOS, you call:
 

From c983a74d23b23b404b7ae7600630ffdba2b39087 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 20:23:22 +0930
Subject: [PATCH 164/183] added link to contact us on line 2816

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 076a6b18..6f1b6a0f 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2812,10 +2812,9 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 |:--:|
 |Figure 51: QC set creation from ZipLoop.|
 
-
 <div class="admonition task">
 <p class="admonition-title">**Task**</p>
-For ideas on new QC metrics and parameters -as you add them in your qcML files as generic parameters, feel free to contact us, so we can include them in the CV.
+For ideas on new QC metrics and parameters - as you add them in your qcML files as generic parameters, feel free to [contact us](../quick-reference/contact-us.md), so we can include them in the CV.
 </div>
 
 ## Troubleshooting guide

From 337128bb29c92746375169bca35450ecadf5e2dd Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 21:07:20 +0930
Subject: [PATCH 165/183] clean up errors

---
 .../types-of-topp-tools/picking-peaks.md      | 10 ++---
 .../types-of-topp-tools/quality-control.md    |  2 +-
 docs/quick-reference/glossary.md              | 17 +++++++--
 docs/topp-and-utils/toppas.md                 | 33 -----------------
 docs/topp-and-utils/toppview.md               | 37 -------------------
 .../openms-user-tutorial.md                   |  2 +-
 docs/tutorials/KNIME/KNIME-tutorial.md        |  6 +--
 7 files changed, 23 insertions(+), 84 deletions(-)
 delete mode 100644 docs/topp-and-utils/toppas.md
 delete mode 100644 docs/topp-and-utils/toppview.md

diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
index 566b78b0..5924583b 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
@@ -4,19 +4,17 @@ orphan: true
 Picking Peaks
 ============
 
-For low resolution data, consider to smooth the data first ([Smoothing raw data](smoothing-raw-data.md)) and subtract
-the baseline ([Subtracting a baseline from a spectrum](subtracting-a-baseline-from-a-spectrum.md)) before peak picking.
+For low resolution data, consider to smooth the data first ([Smoothing raw data](../../../topp-command-line-tools/smoothing-raw-data.md)) and subtract
+the baseline ([Subtracting a baseline from a spectrum](../../../topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md)) before peak picking.
 
-There are two types of PeakPickers: the **PeakPickerWavelet** and one especially suited for high resolution data
-(**PeakPickerHiRes**). This tutorial explains the PeakPickerWavelet. Use the file `peakpicker_tutorial_2.mzML` from the
-examples data (select **File** > **Open example data**).
+There are two types of PeakPickers: the **PeakPickerWavelet** and one especially suited for high resolution data (**PeakPickerHiRes**). This tutorial explains the PeakPickerWavelet. Use the file `peakpicker_tutorial_2.mzML` from the examples data (select **File** > **Open example data**).
 
 The main parameters are the peak width and the minimal signal to noise ratio for a peak to be picked. If you don't know
 the approximate `fwhm` of peaks, use the estimation included in the PeakPickerWavelet, set the flag `estimate_peak_width`
 to `true`. After applying the PeakPickerWavelet, observe which peak width was estimated and used for peak picking in the
 log window.
 
-To estimate the peak width, use the measuring tool ([Action Modes and Their Uses](views-in-toppview.md#action-modes-and-their-uses)) to determine
+To estimate the peak width, use the measuring tool <a href="../../visualize-with-openms/display-modes-and-view-options.md">Action Modes and Their Uses</a> to determine
 the fwhm of one or several representative peaks.
 
 If the peak picker delivers only a few peaks even though the `peak_with` and `signal_to_noise` parameters are set to
diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
index d9eafcb2..ecf99ce2 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quality-control.md
@@ -7,7 +7,7 @@ Quality Control
 To check the quality of the data (supports label-free workflows and [IsobaricAnalyzer](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_IsobaricAnalyzer.html) output):
 
 The [QualityControl](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_QualityControl.html) TOPP tool computes and collects data which allows to compute QC metrics to check the quality of
-LC-MS data. Depending on the given input data, this tool collects data for metrics (see section [Metrics](quality-control.md#Metrics)). New
+LC-MS data. Depending on the given input data, this tool collects data for metrics (see section <a href="#Metrics">Metrics</a>. New
 metavalues will be added to existing data and the information will be written out in mzTab format. This mzTab file can
 then be processed using custom scripts or via the R package (see [PTXQC](https://github.com/cbielow/PTXQC/)).
 
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 2f9a7fc6..9351c2d8 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -15,7 +15,7 @@ peptides
 FASTA format
   A text-based format for representing nucleotide or amino acid sequences.
 
-Octadecyl(C18)
+octadecyl (C18)
   An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom.
 
 Mass
@@ -23,8 +23,19 @@ Mass
   a measure of the force of gravity on that object.
 
 ion
-  Any {term}`atom` or group of atoms that bears one or more positive or negative electrical charges. Positively charged are
-  cations, negavtively charged anions.
+  Any {term}`atom` or group of atoms that bears one or more positive or negative electrical charges. Positively charged are cations, negavtively charged anions.
+
+ions
+  See {term}`ion`.
+
+electrospray ionization (ESI)
+  A technique used in mass spectrometry to produce ions.
+
+MS/MS
+  Tandem Mass Spectrometry is a two-stage process for analyzing complex mixtures. Also known as {term}`MS^2`.
+
+MS^2
+  See {term}`MS\MS`.
 
 atom
   An atom is the smallest unit of ordinary matter that forms a chemical element.
diff --git a/docs/topp-and-utils/toppas.md b/docs/topp-and-utils/toppas.md
deleted file mode 100644
index 3edb03c3..00000000
--- a/docs/topp-and-utils/toppas.md
+++ /dev/null
@@ -1,33 +0,0 @@
----
-orphan: true
----
-TOPPAS
-======
-
-An assistant for GUI-driven TOPP workflow design.
-
-**TOPPAS** allows to create, edit, open, save, and run TOPP workflows. Pipelines can be created conveniently in a GUI by
-means of mouse interactions. The parameters of all involved tools can be edited within the application and are also
-saved as part of the pipeline definition in the `.toppas` file. Furthermore, TOPPAS interactively performs validity
-checks during the pipeline editing process, in order to make it more difficult to create an invalid workflow. Once set
-up and saved, a workflow can also be run without the GUI using the `ExecutePipeline` TOPP tool.
-
-The following figure shows a simple example pipeline that has just been created and executed successfully:
-
-![TOPPAS simple example](../images/topp/TOPPAS_simple_example.png)
-
-More information about TOPPAS can be found in the [TOPPAS tutorial](../tutorials/TOPPAS/TOPPAS-tutorial.md).
-
-**The command line parameters of this tool are**:
-
-```bash
-TOPPAS -- An assistant for GUI-driven TOPP workflow design.
-
-Usage:
- TOPPAS [options] [files]
-
-Options are:
-  --help           Shows this help
-  --debug          Enables debug messages
-  -ini <File>      Sets the INI file (default: ~/.TOPPAS.ini)
-```
diff --git a/docs/topp-and-utils/toppview.md b/docs/topp-and-utils/toppview.md
deleted file mode 100644
index b6bcbd4e..00000000
--- a/docs/topp-and-utils/toppview.md
+++ /dev/null
@@ -1,37 +0,0 @@
----
-orphan: true
----
-TOPPView
-=======
-
-**TOPPView** is a viewer for MS and HPLC-MS data. It can be used to inspect files in mzML, mzData, mzXML and several other
-file formats. It also supports viewing data from an OpenMS database. The following figure shows two instances of TOPPView
-displaying a HPLC-MS map and a MS raw spectrum:
-
-![TOPPView](../images/topp/TOPPView.png)
-
-More information about TOPPView can be found in the [TOPP tutorial](../tutorials/TOPP/TOPP-tutorial.md).
-
-**The command line parameters of this tool are**:
-
-```bash
-TOPPView -- A viewer for mass spectrometry data.
-
-Usage:
- TOPPView [options] [files]
-
-Options are:
-  --help           Shows this help
-  -ini <File>      Sets the INI file (default: ~/.TOPPView.ini)
-  --force          Forces scan for new tools/utils
-
-Hints:
- - To open several files in one window put a '+' in between the files.
- - '@bw' after a map file displays the dots in a white to black gradient.
- - '@bg' after a map file displays the dots in a grey to black gradient.
- - '@b'  after a map file displays the dots in black.
- - '@r'  after a map file displays the dots in red.
- - '@g'  after a map file displays the dots in green.
- - '@m'  after a map file displays the dots in magenta.
- - Example: 'TOPPView 1.mzML + 2.mzML @bw + 3.mzML @bg'
-```
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 6f1b6a0f..dc10734d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2814,7 +2814,7 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 
 <div class="admonition task">
 <p class="admonition-title">**Task**</p>
-For ideas on new QC metrics and parameters - as you add them in your qcML files as generic parameters, feel free to [contact us](../quick-reference/contact-us.md), so we can include them in the CV.
+For ideas on new QC metrics and parameters, as you add them in your qcML files as generic parameters, feel free to [contact us](../quick-reference/contact-us.md), so we can include them in the CV.
 </div>
 
 ## Troubleshooting guide
diff --git a/docs/tutorials/KNIME/KNIME-tutorial.md b/docs/tutorials/KNIME/KNIME-tutorial.md
index a61a4eac..0f7b40cf 100644
--- a/docs/tutorials/KNIME/KNIME-tutorial.md
+++ b/docs/tutorials/KNIME/KNIME-tutorial.md
@@ -37,7 +37,7 @@ Installation of OpenMS in {term}`KNIME` is platform-independent across Windows,
 6. Now, install the actual OpenMS pluging. Next to the **Work with:** dropdown menu, click on **Add...**. In the opening
    dialog fill in at least one of the following additional Update Sites (if not already present):
 
-   **Recommened**:
+   **Recommended**:
 
    **Name**: KNIME Community Contributions (Stable)
 
@@ -58,11 +58,11 @@ Installation of OpenMS in {term}`KNIME` is platform-independent across Windows,
 
 ## Creating workflows with KNIME
 
-Download Introduction to OpenMS in KNIME [user tutorial]() containing hands-on training material covering also basic
+Download Introduction to OpenMS in KNIME [user tutorial](../../tutorials-and-quickstart-guides/openms-user-tutorial.md) containing hands-on training material covering also basic
 usage of KNIME. See the official [KNIME Getting Started Guide](https://tech.knime.org/knime) for a more in-depth view of
 the KNIME functionality besides OpenMS.
 
-If you face any issues, please [contact us](../../contact-us.md) and specifically for the usage of OpenMS in KNIME, the
+If you face any issues, please [contact us](../../quick-reference/contact-us.md) and specifically for the usage of OpenMS in KNIME, the
 KNIME community contribution [forum](https://tech.knime.org/forum/openms).
 
 ## Creating your own Generic KNIME Nodes

From 54e0552390e65fe45d970b1b2a1f8878f4455fc6 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 21:21:16 +0930
Subject: [PATCH 166/183] cleanup warnings

---
 docs/quick-reference/glossary.md                   | 14 +++-----------
 .../openms-user-tutorial.md                        |  2 --
 docs/tutorials/KNIME/KNIME-tutorial.md             |  2 +-
 3 files changed, 4 insertions(+), 14 deletions(-)

diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 9351c2d8..64c68d5a 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -31,25 +31,20 @@ ions
 electrospray ionization (ESI)
   A technique used in mass spectrometry to produce ions.
 
-MS/MS
-  Tandem Mass Spectrometry is a two-stage process for analyzing complex mixtures. Also known as {term}`MS^2`.
-
 MS^2
-  See {term}`MS\MS`.
+  See {term}`MS/MS`.
 
 atom
   An atom is the smallest unit of ordinary matter that forms a chemical element.
 
 electrospray ionization
-  A technique used in mass spectrometry to produce ions using an electrospray in which a high voltage is applied to a
-  liquid to create an {term}`aerosol`.
+  A technique used in mass spectrometry to produce ions using an electrospray in which a high voltage is applied to a liquid to create an {term}`aerosol`.
 
 aerosol
   An aerosol is a suspension of fine solid particles or liquid droplets in air or another gas.
 
 time-of-flight (TOF)
-  A measurement of the time taken by an object, particle of wave (be it acoustic, electromagnetic, e.t.c) to travel a
-  distance through a medium.
+  A measurement of the time taken by an object, particle of wave (be it acoustic, electromagnetic, e.t.c) to travel a distance through a medium.
 
 quadrupole mass filters
   A mass filter allowing one mass channel at a time to reach the detector as the mass range is scanned.
@@ -195,7 +190,4 @@ TOPP tool
 MS^3
   Multi-stage Mass Spectrometry
 
-
-
-
 ```
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index dc10734d..8484c09d 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2793,8 +2793,6 @@ ggplot(knime.in, aes(x=peptide_charge)) +
 |:--:|
 |Figure 50: QC with new metric.|
 
-foo
-
 ### Set QC metrics
 
 Besides monitoring the quality of each individual mass spectrometry run analysis, another capability of QC with OpenMS and qcML is to monitor the complete set. The easiest control is to compare mass spectrometry runs which should be similar, e.g. technical replicates, to spot any aberrations in the set.
diff --git a/docs/tutorials/KNIME/KNIME-tutorial.md b/docs/tutorials/KNIME/KNIME-tutorial.md
index 0f7b40cf..b2678ae7 100644
--- a/docs/tutorials/KNIME/KNIME-tutorial.md
+++ b/docs/tutorials/KNIME/KNIME-tutorial.md
@@ -17,7 +17,7 @@ Installation of OpenMS in {term}`KNIME` is platform-independent across Windows,
 
 1. Download the latest {term}`KNIME` release from the [KNIME website](https://www.knime.com/).
 2. In the full install of {term}`KNIME` skip the following installation routine since all required plugins should be
-   installed by default. For the standard (core) installation, follow the instructions here or in the extended [user-tutorial]().
+   installed by default. For the standard (core) installation, follow the instructions here or in the extended [user-tutorial](../../tutorials-and-quickstart-guides/openms-user-tutorial.md).
 
    ![](../../images/tutorials/knime/KNIME_Install.png)
 

From fed1b2ab91bd1f66f639d8cdf9375d389236a98c Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Sun, 14 Aug 2022 21:37:54 +0930
Subject: [PATCH 167/183] cleaning up more warnings and removed problematic
 admonition

---
 docs/introduction.md                                     | 4 +---
 docs/quick-reference/glossary.md                         | 9 +++------
 .../openms-user-tutorial.md                              | 7 +------
 3 files changed, 5 insertions(+), 15 deletions(-)

diff --git a/docs/introduction.md b/docs/introduction.md
index 2c0c7dda..40f6c314 100644
--- a/docs/introduction.md
+++ b/docs/introduction.md
@@ -87,9 +87,7 @@ The left image displays spectrum with peaks (m/z and intensity values) and the r
 retention time yielding a peak map.
 
 
-In proteomics and metabolomics, the {term}`MS(1)` intensity is often used for the quantification of an analyte. Identification
-based on the {term}`MS(1)` mass-to-charge and the isotope pattern is highly ambiguous. To improve identification, tandem mass
-spectrometry {term}`(MS/MS)` can be applied to assess the analyte substructure. To this end, the precursor ion is isolated and
+In proteomics and metabolomics, the {term}`MS(1)` intensity is often used for the quantification of an analyte. Identification based on the {term}`MS(1)` mass-to-charge and the isotope pattern is highly ambiguous. To improve identification, tandem mass spectrometry {term}`MS/MS` can be applied to assess the analyte substructure. To this end, the precursor ion is isolated and
 kinetically fragmented using an inert gas (e.g., Argon). Fragments produced by {term}`collision-induced dissociation (CID)`
 are stored in an {term}`MS^2` (or {term}`MS/MS`) spectrum and provide information that helps to resolve the ambiguities in identification.
 Alternatively, {term}`MS/MS` spectra can be used for quantification.
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 64c68d5a..651e1b38 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -55,16 +55,14 @@ orbitrap analyzers
   A high resoltion mass spectrometry analyzer.
 
 MS(1)
-  First stage to get a spectra. A sample is injected into the mass spectrometer, ionized, accelerated and analyzed by
-  mass spectrometry.
+  First stage to get a spectra. A sample is injected into the mass spectrometer, ionized, accelerated and analyzed by mass spectrometry.
 
 MS(2)
   Ions from MS1 spectra are then selectively fragmented and analyzed by a second stage of mass spectrometry (MS2) to
   generate the spectra for the ion fragments.
 
 MS/MS
-  Tandem mass spectrometry, MS^2^, a technique where two or more mass analyzers are coupled together using an additional
-  reaction step to increase their abilities to analyse chemical samples.
+  Tandem mass spectrometry, MS^2^, a technique where two or more mass analyzers are coupled together using an additional reaction step to increase their abilities to analyse chemical samples.
 
 collision-induced dissociation (CID)
   A mass spectrometry technique to induce fragmentation of selected ions in the gas phase. Also known as Collision
@@ -88,8 +86,7 @@ TOPP Tools
   All {term}`TOPP` tools can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html).
 
 UTILS
-  Besides TOPP, OpenMS offers a range of other tools. They are not included in TOPP as they are not part of typical
-  analysis pipelines. More information is present in [OpenMS UTILS Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html).
+  Besides {term}`TOPP`, OpenMS offers a range of other tools. They are not included in {term}`TOPP` as they are not part of typical analysis pipelines. More information is present in [OpenMS UTILS Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html).
 
 TOPPView
   TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](../openms-applications-and-tools/visualize-with-openms.md).
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 8484c09d..41ca9364 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2810,14 +2810,9 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 |:--:|
 |Figure 51: QC set creation from ZipLoop.|
 
-<div class="admonition task">
-<p class="admonition-title">**Task**</p>
-For ideas on new QC metrics and parameters, as you add them in your qcML files as generic parameters, feel free to [contact us](../quick-reference/contact-us.md), so we can include them in the CV.
-</div>
-
 ## Troubleshooting guide
 
-This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the FAQ first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:
+This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the [FAQ](../quick-reference/contributor-faq.md) first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:
 
 - Your operating system and its version (e.g. Windows 8, Ubuntu 14.04).
 - Your KNIME version (e.g. KNIME 3.1.2 full, KNIME 3.1.1 core). 

From efbb989f62f11c292570cfed2c91fd08e2ecbc98 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 15 Aug 2022 19:45:13 +0930
Subject: [PATCH 168/183] add sub to paths

---
 .vscode/dryrun.log                              |  4 ----
 .../openms-user-tutorial.md                     | 17 +++++++++++------
 2 files changed, 11 insertions(+), 10 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 84d7215f..5dc8e365 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1,5 +1 @@
 make --dry-run --always-make --keep-going --print-directory
-make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
-sphinx-build -M help "docs" "build"  
-make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
- 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 41ca9364..25b7f427 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -25,21 +25,21 @@ Please choose the directory that matches your operating system and execute the i
 
 For Windows, you call:
 
-- The OpenMS installer: {path}`Windows,OpenMS-2.7.0-Win64.exe`
-- The KNIME installer: {path}`Windows,KNIME-4.6.0-Installer-64bit.exe`
+- The OpenMS installer: {{ '{path}'+'`Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
+- The KNIME installer: {{ '{path}'+'`Windows,KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
 - OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick: {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
 
 On macOS, you call:
 
-- The OpenMS installer: {path}`Mac,OpenMS-2.7.0-macOS.dmg`
-- The KNIME installer: {path}`Mac,knime_4.6.0.app.macosx.cocoa.x86_64.dmg`
+- The OpenMS installer: {{ '{path}'+'`Mac,OpenMS-{0}-macOS.dmg`'.format(version) }}
+- The KNIME installer: {{ '{path}'+'`Mac,knime_{0}.app.macosx.cocoa.x86_64.dmg`'.format(version) }}
 
 Afterwards, follow the instructions. For the OpenMS installation on macOS, accept the license and drag and drop  the OpenMS folder into your Applications folder.
 
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from {path}`Applications,OpenMS-2.7.0` to e.g. your Desktop and back.
+open, you might need to move them from {{ '{path}'+'`Applications,OpenMS-2.7.0`'.format(version) }} to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 
@@ -2746,7 +2746,7 @@ to
 install.packages("ggplot2")  
 install.packages("scales")
 ```
-Press **Eval script** to execulte the script.
+Press **Eval script** to execute the script.
 
 (Figure_49)=
 |![Basic QC setup within a LFQ workflow.](../images/openms-user-tutorial/quality-control/qc_basic.png)|
@@ -2810,6 +2810,11 @@ When inspecting the set-qcML file in a browser, we will be presented another ove
 |:--:|
 |Figure 51: QC set creation from ZipLoop.|
 
+<div class="admonition task">
+<p class="admonition-title">**Task**</p>
+For ideas on new QC metrics and parameters, as you add them in your qcML files as generic parameters, feel free to [contact us](../quick-reference/contact-us.md), so we can include them in the CV.
+</div>
+
 ## Troubleshooting guide
 
 This section will show you where you can turn to when you encounter any problems with this tutorial or with our nodes in general. Please see the [FAQ](../quick-reference/contributor-faq.md) first. If your problem is not listed or the proposed solution does not work, feel free to leave us a message at the means of support that you see most fit. If that is the case, please provide us with as much information as you can. In an ideal case, that would be:

From f4cf7bc7e894dee8b28bc2c95a226e3499f3ea24 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 15 Aug 2022 20:03:37 +0930
Subject: [PATCH 169/183] fixing all references of 2.7 and adding variable subs

---
 .../openms-user-tutorial.md                   | 21 +++++++++----------
 1 file changed, 10 insertions(+), 11 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 25b7f427..d13cf505 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -27,7 +27,7 @@ For Windows, you call:
 
 - The OpenMS installer: {{ '{path}'+'`Windows,OpenMS-{0}-Win64.exe`'.format(version) }}
 - The KNIME installer: {{ '{path}'+'`Windows,KNIME-{0}-Installer-64bit.exe`'.format(knime_version) }}
-- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick: {path}`Windows,OpenMS-2.7-prerequisites-installer.exe`.
+- OpenMS prerequisites (Windows-only): After installation, before your first use of the OpenMS plugin in KNIME, you will be asked to download it automatically if certain requirements are not found in your Windows registry. Alternatively, you can get a bundled version here or on the OpenMS USB stick: {{ '{path}'+'`Windows,OpenMS-{0}-prerequisites-installer.exe`'.format(version) }}.
 
 On macOS, you call:
 
@@ -39,7 +39,7 @@ Afterwards, follow the instructions. For the OpenMS installation on macOS, accep
 ```{note}
 Due to increasing security measures for downloaded apps (e.g. path
 randomization) on macOS you might need to open `TOPPView.app` and `TOPPAS.app` while holding <kbd>ctrl</kbd> and accept the warning. If the app still does not
-open, you might need to move them from {{ '{path}'+'`Applications,OpenMS-2.7.0`'.format(version) }} to e.g. your Desktop and back.
+open, you might need to move them from {{ '{path}'+'`Applications,OpenMS-{0}`'.format(version) }} to e.g. your Desktop and back.
 ```
 On Linux, you can extract KNIME to a folder of your choice and for TOPPView you need to install OpenMS via your package manager or build it on your own with the instructions under the [API reference](https://www.openms.de/documentation) website.
 
@@ -86,7 +86,7 @@ graphical user interface) or `msconvert` (a simple command line tool).
 |:--:|
 |Figure 1: `MSConvertGUI` (part of `ProteoWizard`), allows converting raw files to mzML. Select the raw files you want to convert by clicking on the browse button and then on Add. Default parameters can usually be kept as-is. To reduce the initial data size, make sure that the `peakPicking` filter (converts profile data to centroided data (see <a href="#figure-2">Fig. 2</a>)) is listed, enabled (true) and applied to all MS levels (parameter ”1-”). Start the conversion process by clicking on the Start button.|
 
-Both tools are available in: {path}`C:,Program Files,OpenMS-2.7.0,share,OpenMS, THIRDPARTY,pwiz-bin`.
+Both tools are available in: {{ '{path}'+'`C:,Program Files,OpenMS-{0},share,OpenMS,THIRDPARTY,pwiz-bin`'.format(version) }}.
 
 You can find a small RAW file on the USB stick {path}`C:,Example_Data,Introduction,datasets,raw`.
 
@@ -141,7 +141,7 @@ our tutorial data set. Note that conceptually, there are no differences in visua
 |:--:|
 |Figure 4: 3D representation of the measured spectra, signals of eluting peptides are colored according to the raw peak intensities.|
 
-- Start TOPPView (see Windows' Start-Menu or {path}`Applications,OpenMS-2.7.0` on macOS)
+- Start TOPPView (see Windows' Start-Menu or {{ '{path}'+'`Applications,OpenMS-{0}`'.format(version) }} on macOS)
 
 - Go to **File** > **Open File**, navigate to the directory where you copied the contents
 of the USB stick to, and select {path}`Example_Data,Introduction,datasets,small,velos005614.mzML`. This file contains only a reduced LC-MS map of a label-free proteomic platelet measurement recorded on an Orbitrap velos. The other two mzML files contain technical replicates of this experiment. First, we want to
@@ -259,8 +259,8 @@ We included a custom KNIME update site to install the OpenMS KNIME plugins from
 - In the now open dialog choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
   opening dialog enter the following details.
 
-  Name: OpenMS 2.7 UpdateSite
-  Location: `file:/KNIMEUpdateSite/2.7.0/`
+  Name: OpenMS {{ version }} UpdateSite
+  Location: {{ '`file:/KNIMEUpdateSite/{0}/`'.format(version) }}
 - After pressing **OK** KNIME will show you all the contents of the added Update Site.
 
 ```{note}
@@ -274,10 +274,9 @@ From now on, you can use this repository for plugins in the **Work with**: drop-
 Alternatively, you can try these steps that will install the OpenMS KNIME plugins from the internet. Note that download
 can be slow.
 
-- In the now open dialog, choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
-  opening dialog enter the following details.
+- In the now open dialog, choose **Add** (in the upper right corner of the dialog) to define a new update site. In the opening dialog enter the following details.
 
-  Name: OpenMS 2.5 UpdateSite
+  Name: OpenMS {{ version }} UpdateSite
   Location: https://abibuilder.informatik.uni-tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
 - After pressing **OK** KNIME will show you all the contents of the added Update Site.
 
@@ -2889,13 +2888,13 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 
 **Q:** KNIME has problems getting the requirements for some of the OpenMS nodes on Windows, what can I do?
 
-**A:** Get the prerequisites installer [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/OpenMS-2.7-prerequisites-installer.exe) or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
+**A:** Get the prerequisites installer {{ '[here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/OpenMS-{0}-prerequisites-installer.exe)'.format(version) }} or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
 
 #### Nodes
 
 **Q:** Why is my XTandemAdapter printing empty or VERY few results, although I did not use an e-value cutoff?
 
-**A:** Due to a bug in OpenMS 2.0.1, the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemxdefaultxinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
+**A:** Due to a bug in OpenMS 2.0.1, the XTandemAdapter requires a default parameter file. Give it the default configuration in `YOURKNIMEFOLDER/plugins/de.openms.platform.architecture.version/payload/share/CHEMISTRY/XTandemdefaultinput.xml` as a third input file. This should be resolved in newer versions though, such that it automatically uses this file if the optional inputs is empty. This should be solved in newer versions.
 
 **Q:** Do MSGFPlusAdapter, LuciphorAdapter or SiriusAdapter generally behave different/unexpected?
 

From d4248dc56e7d29eaeac1a975dbae38e0e0206778 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 15 Aug 2022 20:23:03 +0930
Subject: [PATCH 170/183] fixing all references of 2.7 and adding variable subs

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index d13cf505..09918270 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2882,7 +2882,7 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 **A:** It seems like your OS is not able to remove the quarantine flag. If you trust us, please remove it yourself by typing the following command in your Terminal.app:
 
 ```bash
-{{ xattr -r -d com.apple.quarantine /Applications/OpenMS-"{0}".format(version) }}
+  xattr -r -d {{ 'com.apple.quarantine /Applications/OpenMS-{0}'.format(version) }}
 ```
 ##### Windows
 

From 2a2effa7cbde7713e75e94f602c15f16b7be57d9 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Mon, 15 Aug 2022 20:27:18 +0930
Subject: [PATCH 171/183] added a link to KNIME doc about creating GKNs

---
 docs/tutorials/KNIME/KNIME-tutorial.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/tutorials/KNIME/KNIME-tutorial.md b/docs/tutorials/KNIME/KNIME-tutorial.md
index b2678ae7..52f1617a 100644
--- a/docs/tutorials/KNIME/KNIME-tutorial.md
+++ b/docs/tutorials/KNIME/KNIME-tutorial.md
@@ -67,4 +67,4 @@ KNIME community contribution [forum](https://tech.knime.org/forum/openms).
 
 ## Creating your own Generic KNIME Nodes
 
-See the more advanced instructions on our [Getting Started]() page for developers in OpenMS API reference.
+To create your own generic KNIME nodes, refer to their [documentation](https://docs.knime.com/latest/pure_python_node_extensions_guide/index.html#introduction).

From c8f1fe9b59c38d427bec044a54a2cf0e82951e22 Mon Sep 17 00:00:00 2001
From: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Date: Mon, 15 Aug 2022 17:42:29 +0200
Subject: [PATCH 172/183] Fixes all warnings, better path styling, fixes tables
 and other styles

---
 _ext/pathrole.py                              |  6 +--
 _static/css/custom.css                        | 15 ++++--
 docs/conf.py                                  |  4 ++
 .../openms-user-tutorial.md                   | 48 +++++++++----------
 4 files changed, 41 insertions(+), 32 deletions(-)

diff --git a/_ext/pathrole.py b/_ext/pathrole.py
index eefbf9dd..90321c05 100644
--- a/_ext/pathrole.py
+++ b/_ext/pathrole.py
@@ -46,19 +46,19 @@ def make_path_nodes(rawtext, pathparts, app, options):
     except AttributeError:
         raise ValueError('pathicon configuration value is not set')
     #
-    triangle = nodes.inline(text="▹")
+    triangle = nodes.inline(text="▸")
     #triangle = nodes.Text("▹")
     triangle.set_class("pathsep_triangle")
 
     #retnodes = [nodes.image(app.config.pathicon, **options), triangle]
-    nobrhtml = "<nobr>"
+    nobrhtml = "<nobr class='path'>"
     nobrelem = nodes.raw('', nobrhtml, format="html")
     brhtml = "<br>"
     brelem = nodes.raw('', brhtml, format="html")
     nobrhtmlclose = "</nobr>"
     nobrelemclose = nodes.raw('', nobrhtmlclose, format="html")
 
-    html = f"<i class=\"{app.config.pathicon}\"></i>"
+    html = f"<i class=\"{app.config.pathicon} path\"></i>"
     retnodes = [nobrelem, nodes.raw('', html, format="html")]
     for part in pathparts[:-1]:
         if part == "/break":
diff --git a/_static/css/custom.css b/_static/css/custom.css
index d8289a29..d988121d 100644
--- a/_static/css/custom.css
+++ b/_static/css/custom.css
@@ -37,13 +37,18 @@ div.admonition.question p::before {
   background-color:#48983f !important;
 }
  
-span.pathsep_triangle {
-  margin-left: 2px !important;
-  font-size: 80% !important;
+
+nobr.path {
+  font-family: monospace;
+}
+nobr>span.pathsep_triangle {
+  margin-left: 2px;
+  margin-right: 2px;
 }
 
-i.fa.fa-folder-open {
-  margin-right: 3px !important;
+nobr>i.fa.fa-folder-open {
+  margin-right: 3px;
+  font-size: 80%;
 }
 
 a.hxr-hoverxref {
diff --git a/docs/conf.py b/docs/conf.py
index 123c058f..179ab581 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -69,6 +69,10 @@
   "substitution",
 ]
 
+# do not start footnotes with transition, gives warnings/errors when
+# foot notes are directly used after a heading.
+myst_footnote_transition = False
+
 autosummary_generate = True
 autosummary_imported_members = True
 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 09918270..086399df 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -100,7 +100,7 @@ The `msconvert` command line tool has no graphical user interface but offers mor
 To convert and pick the file `raw_data_file.RAW` you may write:
 
 ```bash
-msconvert raw_data_file.RAW --filter ”peakPicking true 1-”
+msconvert raw_data_file.RAW --filter "peakPicking true 1-"
 ```
 
 in your command line.
@@ -166,7 +166,7 @@ can be traversed using <kbd>Ctrl</kbd> + <kbd>+</kbd> or <kbd>Ctrl</kbd> + <kbd>
     - Pressing backspace <kbd>←</kbd> zooms out to show the full LC-MS map (and
 also resets the zoom history).
   - **Measure mode**
-    - It is activated using the <kbd>⇧</kbd>(shift) key.
+    - It is activated using the <kbd>⇧ Shift</kbd> key.
     - Press the left mouse button down while a peak is selected and drag
 the mouse to another peak to measure the distance between peaks.
     - This mode is implemented in the 1D and 2D mode only.
@@ -207,7 +207,7 @@ OpenMS plugin is chosen, please follow the instructions here. First, we install
 required by our OpenMS nodes or used in the Tutorials e.g. for visualization and file handling.
 
 1. Click on **Help** > **Install New Software**.
-2. From the **Work with**: drop-down list select http://update.knime.com/analytics- platform/4.4.
+2. From the '**Work with**:' drop-down list select http://update.knime.com/analytics-platform/4.6.
 3. Now select the following plugins from the KNIME & Extensions category
    - KNIME Base Chemistry Types & Nodes
    - KNIME Chemistry Add-Ons
@@ -217,7 +217,7 @@ required by our OpenMS nodes or used in the Tutorials e.g. for visualization and
    - KNIME SVG Support
 4. Click on **Next** and follow the instructions (you may but don’t need to restart KNIME now).
 5. Click again on **Help** > **Install New Software**
-6. From the **Work with**: drop-down list select http://update.knime.com/community -contributions/trusted/4.4
+6. From the '**Work with**:'' drop-down list select http://update.knime.com/community-contributions/trusted/4.6
 7. Now select the following plugin from the ”KNIME Community Contributions - Cheminformatics” category
    - RDKit KNIME integration
 8. Click on **Next**  and follow the instructions and after a restart of KNIME the dependencies will be installed.
@@ -228,7 +228,7 @@ whenever possible. On macOS you also need to install `XQuartz` from the same dir
 
 Afterwards open your `R` installation. If you use Windows, you will find an ”R x64 3.6.X” icon on your desktop. If you use
 macOS, you will find R in your Applications folder. In `R`, type the following lines (you might also copy them from the file
-`R` > `install_R_packages.R` folder on the USB stick):
+{path}`R,install_R_packages.R` on the USB stick):
 
 ```r
 install.packages('Rserve',,"http://rforge.net/",type="source")
@@ -247,7 +247,7 @@ BiocManager::install(c("MSstats"))
 In KNIME, click on **KNIME** > **Preferences**, select the category **KNIME** > **R** and set the ”Path to R Home” to
 your installation path. You can use the following settings, if you installed R as described above:
 
-- Windows: `C: \Program Files \R \R-3.6.X (where X is the version you used to install the above libraries)`
+- Windows: `C:\Program Files\R\R-3.6.X'` (where X is the version you used to install the above libraries)
 - macOS: `/Library/Frameworks/R.framework/Versions/3.6/Resources`
 
 You are now ready to install the OpenMS nodes.
@@ -259,8 +259,9 @@ We included a custom KNIME update site to install the OpenMS KNIME plugins from
 - In the now open dialog choose **Add** (in the upper right corner of the dialog) to define a new update site. In the
   opening dialog enter the following details.
 
-  Name: OpenMS {{ version }} UpdateSite
-  Location: {{ '`file:/KNIMEUpdateSite/{0}/`'.format(version) }}
+  **Name:** OpenMS {{ version }} UpdateSite
+
+  **Location:** {{ '`file:/KNIMEUpdateSite/{0}/`'.format(version) }}
 - After pressing **OK** KNIME will show you all the contents of the added Update Site.
 
 ```{note}
@@ -269,21 +270,22 @@ From now on, you can use this repository for plugins in the **Work with**: drop-
 
 - Select the OpenMS nodes in the ”Uncategorized” category and click **Next**.
 - Follow the instructions and after a restart of KNIME the OpenMS nodes will be available in the Node repository under
-  “Community Nodes”.
+  "Community Nodes”.
 
 Alternatively, you can try these steps that will install the OpenMS KNIME plugins from the internet. Note that download
 can be slow.
 
 - In the now open dialog, choose **Add** (in the upper right corner of the dialog) to define a new update site. In the opening dialog enter the following details.
 
-  Name: OpenMS {{ version }} UpdateSite
-  Location: https://abibuilder.informatik.uni-tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
+  **Name:** OpenMS {{ version }} UpdateSite
+
+  **Location:** https://abibuilder.informatik.uni-tuebingen.de/archive/openms/knime-plugin/updateSite/nightly/
 - After pressing **OK** KNIME will show you all the contents of the added Update Site.
 
 ```{note}
 From now on, you can use this repository for plugins in the **Work with:** drop-drown list.
 ```
-- Select the OpenMS nodes in the ”Uncategorized” category and click **Next**.
+- Select the OpenMS nodes in the "Uncategorized" category and click **Next**.
 - Follow the instructions and after a restart of KNIME the OpenMS nodes will be available in the Node repository under
   "Community Nodes".
 
@@ -407,9 +409,7 @@ To be able to share a workflow with others, KNIME supports the import and export
 workflow, select it in the Workflow Explorer and select **File** > **Export KNIME Workflow**. KNIME will export
 workflows as a _knwf_ file containing all the information on nodes, their connections, and their parameter configuration.
 
-Those *knwf* files can again be imported by selecting:
-
-**File** > **Import KNIME Workflow**
+Those *knwf* files can again be imported by selecting: **File** > **Import KNIME Workflow**
 
 ```{note}
 For your convenience we added all workflows discussed in this tutorial to the **Workflows** folder on the USB Stick.
@@ -513,7 +513,7 @@ In case you had trouble to understand what **ZipLoopStart** and **ZipLoopEnd** d
 Metabolomics analyses often involve working with chemical structures. Popular cheminformatic toolkits such as RDKit[^7]
 or CDK[^8] are available as KNIME plugins and allow us to work with chemical structures directly from within KNIME.
 In particular, we will use KNIME and RDKit to visualize a list of compounds and filter them by predefined substructures.
-Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string "C[C@H](N)C(O)=O". As we will discuss later, all OpenMS tools that perform metabolite
+Chemical structures are often represented as SMILES (**S**implified **m**olecular **i**nput **l**ine **e**ntry **s**pecification), a simple and compact way to describe complex chemical structures as text. For example, the chemical structure of L-alanine can be written as the SMILES string `C[C@H](N)C(O)=O`. As we will discuss later, all OpenMS tools that perform metabolite
 identification will report SMILES as part of their result, which can then be further processed and visualized using RDKit
 and KNIME.
 
@@ -661,12 +661,11 @@ different concentrations. [^10]
   databases. Thus, we need to introduce a search database input. As we want to use the same search database for all of
   our input files, we can just add a single `Input File` node to the workflow and connect it directly with the
   `OMSSAAdapter database` port. KNIME will automatically reuse this Input node each time a new ZipLoop iteration is
-  started. In order to specify the database,
-  **Example_Data** > **Labelfree** > **databases** > select **s_pyo_sf370_potato_human_target_decoy_with_contaminants.fasta**,
+  started. In order to specify the database, select {path}`Example_Data,Labelfree,databases,/break,s_pyo_sf370_potato_human_target_decoy_with_contaminants.fasta`,
   and we have a very basic peptide identification workflow.
 
   ```{note}
-  You might also want to save your new identification workflow under a different name. Have a look at <a href="#duplicating-workflows>duplicating workflows</a>
+  You might also want to save your new identification workflow under a different name. Have a look at <a href="#duplicating-workflows">duplicating workflows</a>
   for information on how to create copies of workflows.
   ```
 - The result of a single OMSSA run is basically a number of peptide-spectrum-matches (PSM) with a score each, and these
@@ -729,7 +728,7 @@ FDR of < 1 %.
 - Now we can go for the FDR estimation, which the `FalseDiscoveryRate` node will calculate for us (you will find it in
   **Community Nodes** > **OpenMS** > **ID Processing**).
 - In order to set the FDR level to 1%, we need an `IDFilter` node from **Community Nodes** > **OpenMS** > **ID Processing**.
-  Configuring its parameter score→pep` to 0.01 will do the trick. The FDR calculations (embedded in the idXML) from
+  Configuring its parameter `score→pep` to 0.01 will do the trick. The FDR calculations (embedded in the idXML) from
   the `FalseDiscoveryRate` node will go into the *in* port of the `IDFilter` node.
 - Execute your workflow and inspect the results using `IDTextReader` like you did before. How many peptides did you
   identify at this FDR threshold?
@@ -905,7 +904,7 @@ database (see <a href="#table-1">Table 1</a>).
 
 <a id="x1-32001r1"></a>
 <a id="x1-32002"></a>
-<figcaption class="caption"><span class="id">Table&nbsp;1: Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins in different
+<figcaption class="caption"><span class="id">Table&nbsp;1: Samples (background: 200 ng <i>S.&nbsp;cerevisiae</i>) with spiked-in proteins <br> in different
 quantities [fmols]</span></figcaption><!-- tex4ht:label?: x1-32001r3  -->
 <div class="tabular">
  <table class="tabular" id="TBL-1"><colgroup id="TBL-1-1g"><col id="TBL-1-1"><col id="TBL-1-2"><col id="TBL-1-3"><col id="TBL-1-4"><col id="TBL-1-5"><col id="TBL-1-6"><col id="TBL-1-7"><col id="TBL-1-8"></colgroup><tbody><tr id="TBL-1-1-"><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-1">   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-2">                      </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-3">                   </td><td class="td11" style="white-space:nowrap; text-align:left;" id="TBL-1-1-4">                 </td><td class="td11" style="white-space:nowrap; text-align:right;" colspan="4" id="TBL-1-1-5">         <div class="multicolumn" style="white-space:nowrap; text-align:center;"><span class="rm-lmr-10x-x-109">Samples</span></div>
@@ -1083,7 +1082,7 @@ This matrix has the following properties:
 - The condition with the entry `1` constitutes the enumerator of the log2 fold-change. The one with entry `-1` denotes the denominator. Hence, the first row states that we want calculate:
 ```{math}
  \begin{equation} \log_2 \frac{C_{2}}{C_{1}} \end{equation}
- ```
+```
 We can generate such a matrix in R using the following code snippet in (for example) a new **R to R** node that takes over the R workspace from the previous node with all its variables:
 
 ```r
@@ -1205,9 +1204,8 @@ knime.out <- test.MSstats.cr.spikedins
 
 An excerpt of the main result of the group comparison can be seen in Figure 20.
 
-|![Volcano plots c2_c1](../images/openms-user-tutorial/labelfree/c2_c1-.png)|
+|![Volcano plots c2_c1](../images/openms-user-tutorial/labelfree/c2_c1-.png) ![Volcano plots c3_c2](../images/openms-user-tutorial/labelfree/c3_c2-.png)|
 |:--:|
-|![Volcano plots c3_c2](../images/openms-user-tutorial/labelfree/c3_c2-.png)|
 |Figure 20: Volcano plots produced by the Group Comparison in MSstats The dotted line indicates an adjusted p-value threshold|
 
 The Volcano plots show differently expressed spiked-in proteins. In the left plot, which shows the fold-change C2-C1, we can see the proteins D and F (`sp|P44983|UTR6_YEAST` and `sp|P55249|ZRT4_YEAST`) are significantly over-expressed in C2, while the proteins B,C, and E (`sp|P55752|ISCB_YEAST`, `sp|P55752|ISCB_YEAST`, and `sp|P44683|PGA4_YEAST`) are under-expressed. In the right plot, which shows the fold-change ratio of C3 vs. C2, we can see the proteins E and C (`sp|P44683|PGA4_YEAST` and `sp|P44374|SFG2_YEAST`) over-expressed and the proteins A and F (`sp|P44015|VAC2_YEAST` and `sp|P55249|ZRT4_YEAST`) under-expressed. The plots also show further differentially-expressed proteins, which do not belong to the spiked-in proteins.
@@ -2270,12 +2268,14 @@ was detected in e.g. 50% of all samples it might be only identified correctly by
 #### OpenSWATH
 
 |**parameter**|**explanation**|
+|:------------|:--------------|
 |*rt_extraction_window*|Extract x seconds around this value.|
 |*rt_normalization_factor*|Please use the range of your gradient e.g. 950 seconds.|
 
 If you are analysing a lot of big DIA mzML files ≈ 3-20GB per File, it makes sense to change how OpenSWATH processes the spectra.
 
 |**parameter**|**explanation**|
+|:------------|:--------------|
 |*readOptions*|Set cacheWorkingInMemory - will cache the files to disk
 and read SWATH-by-SWATH into memory|
 |*tempDirectory*|Set a directory, where cached mzMLs are stored (be

From 49e54bf07c0e0fa237145ebb921929dce2b1bc9e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 20:16:07 +0930
Subject: [PATCH 173/183] fixed broken links

---
 .vscode/dryrun.log                              |  4 ++++
 .vscode/targets.log                             | 17 ++++++++---------
 docs/quick-reference/glossary.md                | 12 ++++--------
 .../openms-user-tutorial.md                     | 13 ++++++-------
 docs/tutorials/KNIME/KNIME-tutorial.md          | 12 +++++-------
 5 files changed, 27 insertions(+), 31 deletions(-)

diff --git a/.vscode/dryrun.log b/.vscode/dryrun.log
index 5dc8e365..84d7215f 100644
--- a/.vscode/dryrun.log
+++ b/.vscode/dryrun.log
@@ -1 +1,5 @@
 make --dry-run --always-make --keep-going --print-directory
+make: Entering directory `/Users/christinakumar/openms-docs/OpenMS-docs'
+sphinx-build -M help "docs" "build"  
+make: Leaving directory `/Users/christinakumar/openms-docs/OpenMS-docs'
+ 
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 9f9e129d..bcff0855 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -8,7 +8,7 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # This program built for i386-apple-darwin11.3.0
  
 
-# Make data base, printed on Sun Aug 14 19:33:51 2022
+# Make data base, printed on Wed Aug 17 19:35:08 2022
 
 # Variables
 
@@ -21,8 +21,8 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # makefile (from `Makefile', line 7)
 SPHINXPROJ = openms
 # automatic
- 
 @D = $(patsubst %/,%,$(dir $@))
+ 
 # automatic
 @F = $(notdir $@)
 # makefile
@@ -54,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.TZNrhgRZk1/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.mSnahIwEyT/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.c7FNUhDtbC/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.js5CcU4SX5/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -126,7 +126,6 @@ XPC_SERVICE_NAME = application.com.microsoft.VSCode.12929192943.12929192949
 # makefile (from `Makefile', line 6)
 SPHINXBUILD = sphinx-build
 # automatic
- 
 +F = $(notdir $+)
 # environment
 __CF_USER_TEXT_ENCODING = 0x1F5:0x0:0x0
@@ -149,11 +148,12 @@ SUFFIXES :=
 # environment
 MAKELEVEL := 0
 # environment
+ 
 LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 1294
+VSCODE_PID = 18233
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -163,7 +163,7 @@ VSCODE_PID = 1294
 
 # Directories
 
-# . (device 16777221, inode 12923647332): 17 files, no impossibilities.
+# . (device 16777220, inode 12923647332): 17 files, no impossibilities.
 
 # 17 files, no impossibilities in 1 directories.
 
@@ -209,7 +209,6 @@ all: Makefile
 
 .PHONY: help Makefile
 #  Implicit rule search has not been done.
- 
 #  Modification time never checked.
 #  File has not been updated.
 
@@ -254,6 +253,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Sun Aug 14 19:33:51 2022
+# Finished Make data base on Wed Aug 17 19:35:08 2022
 
  
diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md
index 651e1b38..79a10c39 100644
--- a/docs/quick-reference/glossary.md
+++ b/docs/quick-reference/glossary.md
@@ -7,7 +7,7 @@ A glossary of common terms used throughout OpenMS documentation.
 :sorted:
 
 LC-MS
-  <a href="../introduction/background.md#liquid-chromatography-lc">Liquid Chromatography(LC)</a> and <a href="../introduction/background.md#mass-spectrometry">Mass Spectrometry(MS)</a>.
+  <a href="../introduction/background.html#liquid-chromatography-lc">Liquid Chromatography(LC)</a> and <a href="../introduction/background.html#mass-spectrometry">Mass Spectrometry(MS)</a>.
 
 peptides
   A short chain of amino acids.
@@ -124,9 +124,7 @@ spectra
   Singular of spectrum.
 
 mass spectrum
-  A mass spectrum is a type of plot of the ion signal as a function of the mass-to-charge ratio. These spectra are used
-  to determine the elemental or isotopic signature of a sample, the masses of particles and of molecules, and to
-  elucidate the chemical identity or structure of molecules and other chemical compounds.
+  A mass spectrum is a type of plot of the ion signal as a function of the mass-to-charge ratio. These spectra are used to determine the elemental or isotopic signature of a sample, the masses of particles and of molecules, and to elucidate the chemical identity or structure of molecules and other chemical compounds.
 
 m/z
   mass to charge ratio.
@@ -135,15 +133,13 @@ retention time
   retention time (RT) in liquid chromatography, is the time it takes for a separated analyte to move through the stationary phase.
 
 ProteoWizard
-  ProteoWizard is a set of open-source, cross-platform tools and libraries for proteomics data analyses. It provides a
-  framework for unified mass spectrometry data file access and performs standard chemistry and LCMS dataset computations.
+  ProteoWizard is a set of open-source, cross-platform tools and libraries for proteomics data analyses. It provides a framework for unified mass spectrometry data file access and performs standard chemistry and LCMS dataset computations.
 
 PepNovo
   PepNovo is a de novo sequencing algorithm for {term}`MS/MS` {term}`spectra`.
 
 de novo peptide sequencing
-  A peptide’s amino acid sequence is inferred directly from the precursor peptide mass and tandem mass spectrum
-  ({term}`MS/MS` or {term}`MS^3`) fragment ions, without comparison to a reference proteome.
+  A peptide’s amino acid sequence is inferred directly from the precursor peptide mass and tandem mass spectrum ({term}`MS/MS` or {term}`MS^3`) fragment ions, without comparison to a reference proteome.
 
 TOPPAS
   An assistant for GUI-driven TOPP workflow design. It is recommended to use OpenMS through the KNIME plugins.
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index 086399df..d588d7a4 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -413,7 +413,7 @@ Those *knwf* files can again be imported by selecting: **File** > **Import KNIME
 
 ```{note}
 For your convenience we added all workflows discussed in this tutorial to the **Workflows** folder on the USB Stick.
- Additionally, the workflow files can be found on <a href="../downloads.md#workflows">workflow downloads</a>. If you want to check
+ Additionally, the workflow files can be found on <a href="../downloads.html#workflows">workflow downloads</a>. If you want to check
  your own workflow by comparing it to the solution or got stuck, simply import the full workflow from the corresponding
  *knwf* file and after that double-click it in your KNIME Workflow repository to open it.
 ```
@@ -799,7 +799,7 @@ assigns an overall intensity.
 - `FeatureFinderCentroided` produces a featureXML file as output, containing only quantitative information of so-far unidentified peptide signals. In order to annotate these with the corresponding ID information, we need the **IDMapper** node.
 -  Run your pipeline and inspect the results of the **IDMapper** node in TOPPView. Open the mzML file of your data to display the raw peak intensities.
 - To assess how well the feature finding worked, you can project the features contained in the featureXML file on the raw data contained in the mzML file. To
-this end, open the featureXML file in TOPPView by clicking on File Open file and add it to a new layer ( Open in New layer ). The features are now visualized on top of your raw data. If you zoom in on a small region, you should be able to see the individual boxes around features that have been detected (see <a href="figure-14">Fig. 14</a>). If you
+this end, open the featureXML file in TOPPView by clicking on File Open file and add it to a new layer ( Open in New layer ). The features are now visualized on top of your raw data. If you zoom in on a small region, you should be able to see the individual boxes around features that have been detected (see <a href="#figure-14">Fig. 14</a>). If you
 hover over the the feature centroid (small circle indicating the chromatographic apex of monoisotopic trace) additional information of the feature is displayed.
 
   |![Visualization of detected features (boxes) in TOPPView](../images/openms-user-tutorial/labelfree/featureXML.png)|
@@ -1503,7 +1503,7 @@ library(MSstats)
 groupComparisonPlots(data=data.res.mod, type="VolcanoPlot", address=F, which.Comparison = "0125-05", sig = 0.05)
 ```
 
-Here, we have a example output of the **R View**, which depicts the significant regulated UPS proteins in the comparison of 125 to 05 (<a href="figure-26">Fig. 26</a>).
+Here, we have a example output of the **R View**, which depicts the significant regulated UPS proteins in the comparison of 125 to 05 (<a href="#figure-26">Fig. 26</a>).
 
 (Figure_26)=
 |![Volcanoplot of the group comparison regarding 0125 to 05](../images/openms-user-tutorial/isobaric/isobaric_img_output_knime.png)|
@@ -2308,8 +2308,7 @@ It is also possible to use identified and in addition unknown (non-identified) f
 ### Introduction
 
 pyOpenMS provides Python bindings for a large part of the OpenMS library for mass spectrometry based proteomics and metabolomics. It thus provides access to a featurerich, open-source algorithm library for mass-spectrometry based LC-MS analysis. These Python bindings allow raw access to the data-structures and algorithms implemented
-in OpenMS, specifically those for file access (mzXML, mzML, TraML, mzIdentML among others), basic signal processing (smoothing, filtering, de-isotoping and peak-picking) and complex data analysis (including label-free, SILAC, iTRAQ and SWATH analysis tools). pyOpenMS is integrated into OpenMS starting from version 1.11. This tutorial is addressed to people already familiar with Python. If you are new to Python, we suggest
-to start with a [Python tutorial](https://en.wikibooks.org/wiki/Non-Programmer%27s_Tutorial_for_Python_3).
+in OpenMS, specifically those for file access (mzXML, mzML, TraML, mzIdentML among others), basic signal processing (smoothing, filtering, de-isotoping and peak-picking) and complex data analysis (including label-free, SILAC, iTRAQ and SWATH analysis tools). pyOpenMS is integrated into OpenMS starting from version 1.11. This tutorial is addressed to people already familiar with Python. If you are new to Python, we suggest to start with a [Python tutorial](https://en.wikibooks.org/wiki/Non-Programmer%27s_Tutorial_for_Python_3).
 
 ### Installation
 
@@ -2461,7 +2460,7 @@ for iso in isotopes.getContainer():
     print (iso.getMZ(), ":", iso.getIntensity())
 ```
 
-For further examples and the pyOpenMS datastructure please see the following [link](https://pyopenms.readthedocs.io/en/latest/datastructures.html).
+For further examples and the pyOpenMS data structure please see the following [link](https://pyopenms.readthedocs.io/en/latest/datastructures.html).
 
 ### Tool development with pyOpenMS
 
@@ -2888,7 +2887,7 @@ You can look up temporary files that are created by OpenMS nodes not connected t
 
 **Q:** KNIME has problems getting the requirements for some of the OpenMS nodes on Windows, what can I do?
 
-**A:** Get the prerequisites installer {{ '[here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/OpenMS-{0}-prerequisites-installer.exe)'.format(version) }} or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
+**A:** Get the prerequisites installer [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/PrerequisitesInstaller/) or install .NET3.5, .NET4 and VCRedist10.0 and 12.0 yourself.
 
 #### Nodes
 
diff --git a/docs/tutorials/KNIME/KNIME-tutorial.md b/docs/tutorials/KNIME/KNIME-tutorial.md
index 52f1617a..a935dd46 100644
--- a/docs/tutorials/KNIME/KNIME-tutorial.md
+++ b/docs/tutorials/KNIME/KNIME-tutorial.md
@@ -25,23 +25,22 @@ Installation of OpenMS in {term}`KNIME` is platform-independent across Windows,
 4. Install the required KNIME File Handling nodes from the official KNIME Update Site (a standard entry in the update
    sites). Choose the update site from the **Work with:** dropdown menu.
 
+   **Name**: KNIME Analytics Platform {{ knime_version }} Update Site.
 
-   **Name**: KNIME Analytics Platform ${YOUR_KNIME_VERSION} Update Site.
-
-   **Location**: http://update.knime.org/analytics-platform/${YOUR_KNIME_VERSION}
+   **Location**: {{ 'http://update.knime.org/analytics-platform/{0}'.format(knime_version) }}
 
 5. Filter the results for **File handling** and select the {term}`KNIME` File Handling Nodes. Click **Next** and install.
 
    ![](../../images/tutorials/knime/KNIME_update_site.jpeg)
 
-6. Now, install the actual OpenMS pluging. Next to the **Work with:** dropdown menu, click on **Add...**. In the opening
+6. Now, install the actual OpenMS plugin. Next to the **Work with:** dropdown menu, click on **Add...**. In the opening
    dialog fill in at least one of the following additional Update Sites (if not already present):
 
    **Recommended**:
 
    **Name**: KNIME Community Contributions (Stable)
 
-   **Location**: http://update.knime.org/community-contributions/trusted/${YOUR_KNIME_VERSION}
+   **Location**: {{ 'http://update.knime.org/community-contributions/trusted/{0}'.format(knime_version) }}
 
    **Unstable**:
 
@@ -62,8 +61,7 @@ Download Introduction to OpenMS in KNIME [user tutorial](../../tutorials-and-qui
 usage of KNIME. See the official [KNIME Getting Started Guide](https://tech.knime.org/knime) for a more in-depth view of
 the KNIME functionality besides OpenMS.
 
-If you face any issues, please [contact us](../../quick-reference/contact-us.md) and specifically for the usage of OpenMS in KNIME, the
-KNIME community contribution [forum](https://tech.knime.org/forum/openms).
+If you face any issues, please [contact us](../../quick-reference/contact-us.md) and specifically for the usage of OpenMS in KNIME, the KNIME community contribution [forum](https://forum.knime.com/c/community-extensions/openms/40).
 
 ## Creating your own Generic KNIME Nodes
 

From 2dc1c2ea4977e50bd875940a00299e518f323c04 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 20:20:16 +0930
Subject: [PATCH 174/183] fix more broken links

---
 .../topp-tools/types-of-topp-tools/picking-peaks.md             | 2 +-
 docs/quick-reference/contributor-faq.md                         | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
index 5924583b..2570a4bc 100644
--- a/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
+++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/picking-peaks.md
@@ -14,7 +14,7 @@ the approximate `fwhm` of peaks, use the estimation included in the PeakPickerWa
 to `true`. After applying the PeakPickerWavelet, observe which peak width was estimated and used for peak picking in the
 log window.
 
-To estimate the peak width, use the measuring tool <a href="../../visualize-with-openms/display-modes-and-view-options.md">Action Modes and Their Uses</a> to determine
+To estimate the peak width, use the measuring tool <a href="../../visualize-with-openms/display-modes-and-view-options.html">Action Modes and Their Uses</a> to determine
 the fwhm of one or several representative peaks.
 
 If the peak picker delivers only a few peaks even though the `peak_with` and `signal_to_noise` parameters are set to
diff --git a/docs/quick-reference/contributor-faq.md b/docs/quick-reference/contributor-faq.md
index 05d6cf89..7c8da31d 100644
--- a/docs/quick-reference/contributor-faq.md
+++ b/docs/quick-reference/contributor-faq.md
@@ -9,7 +9,7 @@ The following section provides general information to new contributors.
 
 ### I am new to OpenMS. What should I do first?
 
-* Check out the development version of OpenMS (see OpenMS <a href="../downloads.md#openms-releases">releases and installers</a>).
+* Check out the development version of OpenMS (see OpenMS <a href="../downloads.html#openms-releases">releases and installers</a>).
 * Build OpenMS according to the installation instructions.
 * Read the [OpenMS Coding Conventions](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/coding_conventions.html).
 * Read the [OpenMS User Tutorial](../tutorials-and-quickstart-guides/openms-user-tutorial.md).

From 7ffbf9857496f4a7d86b26a0be64be22f4842e56 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 20:32:27 +0930
Subject: [PATCH 175/183] fixed a couple more links

---
 docs/installations/installation-on-macos.md                  | 2 +-
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md
index 5ada0abd..fa1e92aa 100644
--- a/docs/installations/installation-on-macos.md
+++ b/docs/installations/installation-on-macos.md
@@ -39,7 +39,7 @@ Make sure `<OpenMS-PATH>` points to the folder where OpenMS is installed locally
 
 ## Install via Conda or Bioconda
 
-Follow the <a href="installation-on-gnu-linux.md#install-via-conda">instructions</a> .
+Follow the <a href="installation-on-gnu-linux.html#install-via-conda">instructions</a> .
 
 ## Known Issues
 
diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index d588d7a4..cb733acd 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -1926,7 +1926,7 @@ OpenSWATH has been fully integrated since OpenMS 1.10 [^4]<sup>,</sup> [^2]<sup>
 
 ### Installation of mProphet
 
-[mProphet](http://www.mprophet.org/)[^26] is available as standalone script in {path}`External_Tools,mProphet`. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
+mProphet[^26] is available as standalone script in {path}`External_Tools,mProphet`. [R](http://www.r-project.org/) and the package [MASS](http://cran.r-project.org/web/packages/MASS/) are further required to execute mProphet. Please obtain a version for either Windows, Mac or Linux directly from CRAN.
 PyProphet, a much faster reimplementation of the mProphet algorithm is available from [PyPI](https://pypi.python.org/pypi/pyprophet/). The usage of pyprophet instead of mProphet is suggested for large-scale applications.
 
 mProphet will be used in this tutorial.
@@ -2460,7 +2460,7 @@ for iso in isotopes.getContainer():
     print (iso.getMZ(), ":", iso.getIntensity())
 ```
 
-For further examples and the pyOpenMS data structure please see the following [link](https://pyopenms.readthedocs.io/en/latest/datastructures.html).
+For further examples and the pyOpenMS data structure please see the following [link](https://pyopenms.readthedocs.io/en/latest/datastructures_peak.html).
 
 ### Tool development with pyOpenMS
 

From 263c6e118c6ef4913d80a8fd799bca2f6d6a0fe8 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 21:31:29 +0930
Subject: [PATCH 176/183] added a couple of links to citations

---
 docs/tutorials-and-quickstart-guides/openms-user-tutorial.md | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
index cb733acd..6d634d4b 100644
--- a/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
+++ b/docs/tutorials-and-quickstart-guides/openms-user-tutorial.md
@@ -2941,7 +2941,7 @@ W. Shi, and S. H. Bryant, <a href="http://pubs.acs.org/doi/abs/10.1021/pr0499491
 Proteome Research 3(5), 958–964 (2004). 30
 
 [^10]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, <a href="http://dx.doi.org/10.1021/pr500665j">Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis</a>, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311,
-arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
+arXiv:http://dx.doi.org/10.1021/pr500665j, <a href="https://pubs.acs.org/doi/10.1021/pr500665j">doi:10.1021/pr500665j</a>. 30
 
 [^11]: A. Chawade, M. Sandin, J. Teleman, J. Malmström, and F. Levander, Data Processing Has Major Impact on the Outcome of Quantitative Label-Free LC-MS Analysis, Journal of Proteome Research 14(2), 676–687 (2015), PMID: 25407311, arXiv:http://dx.doi.org/10.1021/pr500665j, doi:10.1021/pr500665j. 30
 
@@ -3001,7 +3001,7 @@ R. L. Moritz, and M.-Y. Brusniak, <a href="https://www.mcponline.org/article/S15
 11(4) (Apr. 2012), <a href="https://www.mcponline.org/article/S1535-9476(20)30489-8/fulltext">doi:10.1074/mcp.R111.015040</a>. 84
 
 [^28]: C. Escher, L. Reiter, B. MacLean, R. Ossola, F. Herzog, J. Chilton, M. J. MacCoss, and O. Rinner, <a href="https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/pmic.201100463">Using iRT, a normalized retention time for more targeted measurement of peptides</a>., Proteomics 12(8), 1111–1121 (Apr. 2012),
-doi:10.1002/pmic.201100463. 84
+<a href="https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/pmic.201100463">doi:10.1002/pmic.201100463</a>. 84
 
 [^29]: H. L. Röst, G. Rosenberger, P. Navarro, L. Gillet, S. M. Miladinović, O. T. Schubert, W. Wolski, B. C. Collins, J. Malmström, L. Malmström, and R. Aebersold,
 <a href="https://pubmed.ncbi.nlm.nih.gov/24727770/">OpenSWATH enables automated, targeted analysis of data-independent acquisition MS data</a>., Nat. Biotechnol. 32(3), 219–23 (2014), <a href="https://www.nature.com/articles/nbt.2841">doi:10.1038/nbt.2841</a>.

From 8cb5285b177de2469f90cbc0f752978c15fc2b3a Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 21:56:44 +0930
Subject: [PATCH 177/183] added .lycheeignore file

---
 .github/workflows/.lycheeignore | 5 +++++
 .vscode/targets.log             | 7 ++-----
 2 files changed, 7 insertions(+), 5 deletions(-)
 create mode 100644 .github/workflows/.lycheeignore

diff --git a/.github/workflows/.lycheeignore b/.github/workflows/.lycheeignore
new file mode 100644
index 00000000..0e07119d
--- /dev/null
+++ b/.github/workflows/.lycheeignore
@@ -0,0 +1,5 @@
+http://update.knime.com/community-contributions/trusted/4.6/
+http://update.knime.org/community-contributions/trusted/4.6.0
+http://update.knime.org/community-contributions/trunk
+https://github.com/_YOURUSERNAME_/OpenMS
+https://github.com/_YOURUSERNAME_/OpenMS.git
\ No newline at end of file
diff --git a/.vscode/targets.log b/.vscode/targets.log
index bcff0855..4dda6e55 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -6,9 +6,8 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # PARTICULAR PURPOSE.
 
 # This program built for i386-apple-darwin11.3.0
- 
 
-# Make data base, printed on Wed Aug 17 19:35:08 2022
+# Make data base, printed on Wed Aug 17 21:49:40 2022
 
 # Variables
 
@@ -22,7 +21,6 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 SPHINXPROJ = openms
 # automatic
 @D = $(patsubst %/,%,$(dir $@))
- 
 # automatic
 @F = $(notdir $@)
 # makefile
@@ -148,7 +146,6 @@ SUFFIXES :=
 # environment
 MAKELEVEL := 0
 # environment
- 
 LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
@@ -253,6 +250,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Wed Aug 17 19:35:08 2022
+# Finished Make data base on Wed Aug 17 21:49:40 2022
 
  

From 9cf55604ef75c8f283ff838771c8d5d9f367f369 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 22:00:59 +0930
Subject: [PATCH 178/183] moved lycheeignore to root of repository

---
 .github/workflows/.lycheeignore => .lycheeignore | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)
 rename .github/workflows/.lycheeignore => .lycheeignore (69%)

diff --git a/.github/workflows/.lycheeignore b/.lycheeignore
similarity index 69%
rename from .github/workflows/.lycheeignore
rename to .lycheeignore
index 0e07119d..20288bd3 100644
--- a/.github/workflows/.lycheeignore
+++ b/.lycheeignore
@@ -2,4 +2,6 @@ http://update.knime.com/community-contributions/trusted/4.6/
 http://update.knime.org/community-contributions/trusted/4.6.0
 http://update.knime.org/community-contributions/trunk
 https://github.com/_YOURUSERNAME_/OpenMS
-https://github.com/_YOURUSERNAME_/OpenMS.git
\ No newline at end of file
+https://github.com/_YOURUSERNAME_/OpenMS.git
+https://pkgs.org/download/openms
+http://pkgs.org/

From caa11c47c15cce2b0cc3a09f789283513e54c34f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 22:02:22 +0930
Subject: [PATCH 179/183] use regexes in lychee ignore file

---
 .lycheeignore | 10 +++-------
 1 file changed, 3 insertions(+), 7 deletions(-)

diff --git a/.lycheeignore b/.lycheeignore
index 20288bd3..b5084de2 100644
--- a/.lycheeignore
+++ b/.lycheeignore
@@ -1,7 +1,3 @@
-http://update.knime.com/community-contributions/trusted/4.6/
-http://update.knime.org/community-contributions/trusted/4.6.0
-http://update.knime.org/community-contributions/trunk
-https://github.com/_YOURUSERNAME_/OpenMS
-https://github.com/_YOURUSERNAME_/OpenMS.git
-https://pkgs.org/download/openms
-http://pkgs.org/
+http://update.knime.com/*
+https://github.com/*
+https://pkgs.org/*

From f7f58ce17a5af06579af4d331e408ff54523a5e1 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 22:03:45 +0930
Subject: [PATCH 180/183] added one extra link

---
 .lycheeignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.lycheeignore b/.lycheeignore
index b5084de2..d41fe2b8 100644
--- a/.lycheeignore
+++ b/.lycheeignore
@@ -1,3 +1,4 @@
 http://update.knime.com/*
+http://update.knime.org/*
 https://github.com/*
 https://pkgs.org/*

From 716058a7f70d3541fe8b614492e2f53b9982e511 Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Wed, 17 Aug 2022 22:07:38 +0930
Subject: [PATCH 181/183] edited one link in installation guide linux

---
 docs/installations/installation-on-gnu-linux.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md
index a5df1171..729f41fa 100644
--- a/docs/installations/installation-on-gnu-linux.md
+++ b/docs/installations/installation-on-gnu-linux.md
@@ -61,7 +61,7 @@ If you encounter errors with unavailable packages, troubleshoot using the follow
    ```
    Run the installation again.
 2. ICU with its `libicu` is missing.
-   You can find the missing version on pkgs.org and install it with `gdebi`, too. You can have
+   You can find the missing version on [pkgs.org](https://pkgs.org) and install it with `gdebi`, too. You can have
    multiple versions of ICU installed.
 3. Error while executing a tool
    To ensure the tool functionality, make sure you add the `OPENMS_DATA_PATH` variable to your environment as follow

From 8189031f6869ab29c258373fecf15a0ec111ae1f Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 18 Aug 2022 16:35:19 +0930
Subject: [PATCH 182/183] updated lycheeignore to include publication links

---
 .lycheeignore       |  6 ++++++
 .vscode/targets.log | 17 ++++++++++-------
 2 files changed, 16 insertions(+), 7 deletions(-)

diff --git a/.lycheeignore b/.lycheeignore
index d41fe2b8..c89d05ce 100644
--- a/.lycheeignore
+++ b/.lycheeignore
@@ -2,3 +2,9 @@ http://update.knime.com/*
 http://update.knime.org/*
 https://github.com/*
 https://pkgs.org/*
+http://docutils*
+https://analyticalsciencejournals.onlinelibrary.wiley.com/*
+https://pubs.acs.org/*
+http://dx.doi.org/*
+https://www.pnas.org/*
+
diff --git a/.vscode/targets.log b/.vscode/targets.log
index 4dda6e55..8324bafa 100644
--- a/.vscode/targets.log
+++ b/.vscode/targets.log
@@ -6,8 +6,9 @@ make all --print-data-base --no-builtin-variables --no-builtin-rules --question
 # PARTICULAR PURPOSE.
 
 # This program built for i386-apple-darwin11.3.0
+ 
 
-# Make data base, printed on Wed Aug 17 21:49:40 2022
+# Make data base, printed on Thu Aug 18 16:31:51 2022
 
 # Variables
 
@@ -26,6 +27,7 @@ SPHINXPROJ = openms
 # makefile
 CURDIR := /Users/christinakumar/openms-docs/OpenMS-docs
 # makefile
+ 
 SHELL = /bin/sh
 # environment
 VSCODE_NLS_CONFIG = {"locale":"en-us","availableLanguages":{},"_languagePackSupport":true}
@@ -52,11 +54,11 @@ ELECTRON_RUN_AS_NODE = 1
 # default
 .FEATURES := target-specific order-only second-expansion else-if archives jobserver check-symlink
 # environment
-SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.mSnahIwEyT/Listeners
+SSH_AUTH_SOCK = /private/tmp/com.apple.launchd.xOZVLPmn7f/Listeners
 # automatic
 %F = $(notdir $%)
 # environment
-DISPLAY = /private/tmp/com.apple.launchd.js5CcU4SX5/org.xquartz:0
+DISPLAY = /private/tmp/com.apple.launchd.PhxnEpIHml/org.xquartz:0
 # environment
 PWD = /Users/christinakumar/openms-docs/OpenMS-docs
 # environment
@@ -150,7 +152,7 @@ LANG = C
 # makefile (from `Makefile', line 8)
 SOURCEDIR = docs
 # environment
-VSCODE_PID = 18233
+VSCODE_PID = 1319
 # variable set hash-table stats:
 # Load=70/1024=7%, Rehash=0, Collisions=1/101=1%
 
@@ -160,9 +162,9 @@ VSCODE_PID = 18233
 
 # Directories
 
-# . (device 16777220, inode 12923647332): 17 files, no impossibilities.
+# . (device 16777220, inode 12923647332): 18 files, no impossibilities.
 
-# 17 files, no impossibilities in 1 directories.
+# 18 files, no impossibilities in 1 directories.
 
 # Implicit Rules
 
@@ -176,6 +178,7 @@ VSCODE_PID = 18233
 # Files
 
 all: Makefile
+ 
 #  Command-line target.
 #  Implicit rule search has been done.
 #  Implicit/static pattern stem: `all'
@@ -250,6 +253,6 @@ help:
 # strcache size: total = 4096 / max = 4096 / min = 4096 / avg = 4096
 # strcache free: total = 4087 / max = 4087 / min = 4087 / avg = 4087
 
-# Finished Make data base on Wed Aug 17 21:49:40 2022
+# Finished Make data base on Thu Aug 18 16:31:51 2022
 
  

From 933c87261ea86dae46f402126fe6918e732f470e Mon Sep 17 00:00:00 2001
From: greengypsy <ckumar073@gmail.com>
Date: Thu, 18 Aug 2022 16:37:37 +0930
Subject: [PATCH 183/183] updated lycheeignore to include publication links

---
 .lycheeignore | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.lycheeignore b/.lycheeignore
index c89d05ce..2da906e3 100644
--- a/.lycheeignore
+++ b/.lycheeignore
@@ -7,4 +7,5 @@ https://analyticalsciencejournals.onlinelibrary.wiley.com/*
 https://pubs.acs.org/*
 http://dx.doi.org/*
 https://www.pnas.org/*
-
+http://pubs.acs.org/*
+https://www.sciencedirect.com/*