From b91f99ac715e1317ae17911a422d445b8c892925 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 17:03:54 +0930 Subject: [PATCH 01/56] restructured content according to prepared documentation on google docs --- .../adding-new-tool-to-topp.md | 0 ...topp-tools-using-command-line-interface.md | 53 ++++++++++ ...topp-tools-using-graphical-applications.md | 14 +++ docs/background.md | 92 ++++++++++++++++++ docs/glossary.md | 30 +++--- .../ini-file-editor.md | 0 .../swathwizard.md | 0 docs/{topp => graphical-topp-tools}/topp.md | 0 docs/{topp => graphical-topp-tools}/toppas.md | 0 .../toppview.md | 0 .../introduction/openms-architecture.png | Bin 0 -> 107781 bytes docs/images/topp/command-line-call.png | Bin 0 -> 51840 bytes docs/index.rst | 58 +++++------ .../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 docs/what-is-open-ms.md | 26 +++++ 31 files changed, 223 insertions(+), 50 deletions(-) rename docs/{topp => additional-resources}/adding-new-tool-to-topp.md (100%) create mode 100644 docs/apply-topp-tools-using-command-line-interface.md create mode 100644 docs/apply-topp-tools-using-graphical-applications.md create mode 100644 docs/background.md rename docs/{topp => graphical-topp-tools}/ini-file-editor.md (100%) rename docs/{topp => graphical-topp-tools}/swathwizard.md (100%) rename docs/{topp => graphical-topp-tools}/topp.md (100%) rename docs/{topp => graphical-topp-tools}/toppas.md (100%) rename docs/{topp => graphical-topp-tools}/toppview.md (100%) create mode 100644 docs/images/introduction/openms-architecture.png create mode 100644 docs/images/topp/command-line-call.png 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%) create mode 100644 docs/what-is-open-ms.md diff --git a/docs/topp/adding-new-tool-to-topp.md b/docs/additional-resources/adding-new-tool-to-topp.md similarity index 100% rename from docs/topp/adding-new-tool-to-topp.md rename to docs/additional-resources/adding-new-tool-to-topp.md diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/apply-topp-tools-using-command-line-interface.md new file mode 100644 index 00000000..e1e6d7e6 --- /dev/null +++ b/docs/apply-topp-tools-using-command-line-interface.md @@ -0,0 +1,53 @@ +Apply TOPP tools using the 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 call construction + +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: + ` -write_ini ` + 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 + -in -out -ini +``` + +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) + +## List of command line TOPP tools + +The following command-line TOPP tools have been documented: + +- [Calibration](topp-command-line-tools/calibration.md) +- [Consensus peptide identification](topp-command-line-tools/consensus-peptide-identification.md) +- [Conversion between OpenMS XML formats and text formats](topp-command-line-tools/conversion-between-openms-xml-formats-andtext-formats.md) +- [Feature detection on centroided data](ftopp-command-line-tools/eature-detection-on-centroided-data.md) +- [Feature detection](topp-command-line-tools/feature-detection.md) +- [Feature-grouping](topp-command-line-tools/feature-grouping.md) +- [File handling](topp-command-line-tools/file-handling.md) +- [Map alignment](topp-command-line-tools/map-alignment.md) +- [Peptide property prediction](topp-command-line-tools/peptide-property-prediction.md) +- [Picking peaks](topp-command-line-tools/picking-peaks.md) +- [Profile data processing](topp-command-line-tools/profile-data-processing.md) +- [Quality control](topp-command-line-tools/quality-control.md) +- [Smoothing raw data](topp-command-line-tools/smoothing-raw-data) +- [Subtracting a baseline from a spectrum](topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md) diff --git a/docs/apply-topp-tools-using-graphical-applications.md b/docs/apply-topp-tools-using-graphical-applications.md new file mode 100644 index 00000000..adbc7920 --- /dev/null +++ b/docs/apply-topp-tools-using-graphical-applications.md @@ -0,0 +1,14 @@ +Apply TOPP tools using Graphical Applications +============================================= + +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/background.md b/docs/background.md new file mode 100644 index 00000000..2396e110 --- /dev/null +++ b/docs/background.md @@ -0,0 +1,92 @@ +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 +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb +``` + +```{tab} Windows +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe +``` + +```{tab} MacOS +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg +``` diff --git a/docs/glossary.md b/docs/glossary.md index 9c56db87..89b8fa37 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,10 +4,11 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ```{glossary} + {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. Octadecyl(C18) @@ -17,28 +18,28 @@ 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. @@ -55,7 +56,7 @@ 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. @@ -89,10 +90,10 @@ 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. @@ -115,10 +116,10 @@ mzXML mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for Systems Biology. -Spectra +spectra Singluar of spectrum. -Spectrum +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. @@ -140,11 +141,10 @@ 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. ``` - diff --git a/docs/topp/ini-file-editor.md b/docs/graphical-topp-tools/ini-file-editor.md similarity index 100% rename from docs/topp/ini-file-editor.md rename to docs/graphical-topp-tools/ini-file-editor.md diff --git a/docs/topp/swathwizard.md b/docs/graphical-topp-tools/swathwizard.md similarity index 100% rename from docs/topp/swathwizard.md rename to docs/graphical-topp-tools/swathwizard.md diff --git a/docs/topp/topp.md b/docs/graphical-topp-tools/topp.md similarity index 100% rename from docs/topp/topp.md rename to docs/graphical-topp-tools/topp.md diff --git a/docs/topp/toppas.md b/docs/graphical-topp-tools/toppas.md similarity index 100% rename from docs/topp/toppas.md rename to docs/graphical-topp-tools/toppas.md diff --git a/docs/topp/toppview.md b/docs/graphical-topp-tools/toppview.md similarity index 100% rename from docs/topp/toppview.md rename to docs/graphical-topp-tools/toppview.md diff --git 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zWyC-_D`xI&oQd9R&Q-qbVV)+^K0VSJ#vOda$qqjq?dcZ|I6JD?uAL1No-|_402r3I zT5rqnd9Ow34z=G0*mWB5*z!NDu5XL>4!>MW4FKdfDS#V?y8_mckol0|ToCQdRiRb@ z*CMKe0`h*HR7^Idq_Vu_>TFJ5C8L6Cu?3Jz5KN@5#Sm76_6`}4e?J_QY}b_BPE1id z8A7mUP8S_$Km5Nsl7CBFZn}P>PmTH5#S9{;^gn&#+ClyY)z6Dj_rJtWk=}5>y_X*^ z8a=M#!LR6WMl_SkoLXp40>HxuF@zca2?>R7POgjC@<%~+d>>c23r5376#cAev#xjbyx%2Y39meD%o+(oE}xb<%x;{R*Kf6WC@oef0ia0p=bBnRZh zE}Mn#p^&ZU>py(QAPl`(4^8~_bT+W|9+JD-H{}Po!eq)yPm_W zw>UCW#rNg@t55#`nY3Qa^T{7eY$Sg|NoB+wt4EY&d{>>Jl94T&Izd{}SiQ`y8}SRk z1Up%M Date: Fri, 10 Jun 2022 17:17:42 +0930 Subject: [PATCH 02/56] made changes to index.rst and glossary.md --- docs/glossary.md | 3 +-- docs/index.rst | 7 +++---- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index 89b8fa37..7ca3a685 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -3,8 +3,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -```{glossary} - {sorted} +```{glossary}{sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). diff --git a/docs/index.rst b/docs/index.rst index 9a6f3c63..ec170d7e 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -54,8 +54,7 @@ Contents .. toctree:: :maxdepth: 2 - :caption: TOPP tools - what-are-topp-tools.md + :caption: How to Apply TOPP tools apply-topp-tools-using-command-line-interface.md apply-topp-tools-using-graphical-applications.md @@ -64,8 +63,6 @@ Contents :caption: Additional Resources additional-resources/adding-new-tool-to-topp.md - additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md - additional-resources/external-code-using-openms.md additional-resources/openms-git-workflow.md additional-resources/reporting-bugs-and-issues.md additional-resources/write-and-label-github-issues.md @@ -75,6 +72,8 @@ Contents :maxdepth: 2 :caption: Advanced Resources + 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 From dcf46de5975d25ce3e0d28b7e38b001ee93f82bf Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 17:37:44 +0930 Subject: [PATCH 03/56] edited glossary sorted function and tried to edit index.rst to render missing files --- ...uidelines-for-adding-new-dependent-libraries.md} | 0 docs/glossary.md | 4 +++- docs/index.rst | 13 +++++++------ 3 files changed, 10 insertions(+), 7 deletions(-) rename docs/additional-resources/{developer-guidelines-for-addding-new-dependent-libraries.md => developer-guidelines-for-adding-new-dependent-libraries.md} (100%) diff --git a/docs/additional-resources/developer-guidelines-for-addding-new-dependent-libraries.md b/docs/additional-resources/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/additional-resources/developer-guidelines-for-adding-new-dependent-libraries.md diff --git a/docs/glossary.md b/docs/glossary.md index 7ca3a685..271433c8 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -3,7 +3,9 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -```{glossary}{sorted} +```{glossary} + {sorted} + LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). diff --git a/docs/index.rst b/docs/index.rst index ec170d7e..d003e041 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -55,6 +55,7 @@ Contents .. toctree:: :maxdepth: 2 :caption: How to Apply TOPP tools + apply-topp-tools-using-command-line-interface.md apply-topp-tools-using-graphical-applications.md @@ -69,13 +70,13 @@ Contents additional-resources/pull-request-checklist.md .. toctree:: - :maxdepth: 2 - :caption: Advanced Resources + :maxdepth: 2 + :caption: Advanced Resources - 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 + additional-resources/developer-guidelines-for-adding-new-dependent-libraries.md + additional-resources/external-code-using-openms.md + advanced-resources/custom-compilation.md + advanced-resources/build-custom-openms-knime-package.md .. toctree:: :maxdepth: 2 From 7c28e4f57ec4c411a4abcf67a0b46729703c73e5 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 17:50:58 +0930 Subject: [PATCH 04/56] moved some files around to different folders --- .../adding-new-tool-to-topp.md | 0 ...oper-guidelines-for-adding-new-dependent-libraries.md | 0 .../external-code-using-openms.md | 0 docs/index.rst | 9 +++------ 4 files changed, 3 insertions(+), 6 deletions(-) rename docs/{additional-resources => advanced-resources}/adding-new-tool-to-topp.md (100%) rename docs/{additional-resources => advanced-resources}/developer-guidelines-for-adding-new-dependent-libraries.md (100%) rename docs/{additional-resources => advanced-resources}/external-code-using-openms.md (100%) diff --git a/docs/additional-resources/adding-new-tool-to-topp.md b/docs/advanced-resources/adding-new-tool-to-topp.md similarity index 100% rename from docs/additional-resources/adding-new-tool-to-topp.md rename to docs/advanced-resources/adding-new-tool-to-topp.md diff --git a/docs/additional-resources/developer-guidelines-for-adding-new-dependent-libraries.md b/docs/advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md similarity index 100% rename from docs/additional-resources/developer-guidelines-for-adding-new-dependent-libraries.md rename to docs/advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md diff --git a/docs/additional-resources/external-code-using-openms.md b/docs/advanced-resources/external-code-using-openms.md similarity index 100% rename from docs/additional-resources/external-code-using-openms.md rename to docs/advanced-resources/external-code-using-openms.md diff --git a/docs/index.rst b/docs/index.rst index d003e041..ce3006b9 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -63,7 +63,6 @@ Contents :maxdepth: 2 :caption: Additional Resources - additional-resources/adding-new-tool-to-topp.md additional-resources/openms-git-workflow.md additional-resources/reporting-bugs-and-issues.md additional-resources/write-and-label-github-issues.md @@ -73,8 +72,9 @@ Contents :maxdepth: 2 :caption: Advanced Resources - additional-resources/developer-guidelines-for-adding-new-dependent-libraries.md - additional-resources/external-code-using-openms.md + advanced-resources/adding-new-tool-to-topp.md + advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md + advanced-resources/external-code-using-openms.md advanced-resources/custom-compilation.md advanced-resources/build-custom-openms-knime-package.md @@ -94,9 +94,6 @@ Contents - - - Indices and tables ================== From f7c5a4ec94ce881d9596f49e41e78f9f9c1aa244 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 17:55:03 +0930 Subject: [PATCH 05/56] tried a few different things --- conf.py | 3 +++ docs/glossary.md | 4 ++-- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/conf.py b/conf.py index 9fe98ca3..96127bd3 100644 --- a/conf.py +++ b/conf.py @@ -77,6 +77,9 @@ pygments_dark_style = 'rrt' +myst_enable_extensions = [ + "colon_fence", +] # 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, diff --git a/docs/glossary.md b/docs/glossary.md index 271433c8..b7d5784d 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,8 +4,8 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ```{glossary} - {sorted} - +```{sorted} + LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). From a1d1151eb8ff44c09648f4239fb25c4a91c0588c Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 18:04:04 +0930 Subject: [PATCH 06/56] a few minor fixes --- docs/apply-topp-tools-using-command-line-interface.md | 4 ++-- docs/apply-topp-tools-using-graphical-applications.md | 5 +++++ docs/glossary.md | 2 +- 3 files changed, 8 insertions(+), 3 deletions(-) diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/apply-topp-tools-using-command-line-interface.md index e1e6d7e6..6351973e 100644 --- a/docs/apply-topp-tools-using-command-line-interface.md +++ b/docs/apply-topp-tools-using-command-line-interface.md @@ -39,8 +39,8 @@ The following command-line TOPP tools have been documented: - [Calibration](topp-command-line-tools/calibration.md) - [Consensus peptide identification](topp-command-line-tools/consensus-peptide-identification.md) -- [Conversion between OpenMS XML formats and text formats](topp-command-line-tools/conversion-between-openms-xml-formats-andtext-formats.md) -- [Feature detection on centroided data](ftopp-command-line-tools/eature-detection-on-centroided-data.md) +- [Conversion between OpenMS XML formats and text formats](topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md) +- [Feature detection on centroided data](topp-command-line-tools/eature-detection-on-centroided-data.md) - [Feature detection](topp-command-line-tools/feature-detection.md) - [Feature-grouping](topp-command-line-tools/feature-grouping.md) - [File handling](topp-command-line-tools/file-handling.md) diff --git a/docs/apply-topp-tools-using-graphical-applications.md b/docs/apply-topp-tools-using-graphical-applications.md index adbc7920..eb220352 100644 --- a/docs/apply-topp-tools-using-graphical-applications.md +++ b/docs/apply-topp-tools-using-graphical-applications.md @@ -3,12 +3,17 @@ Apply TOPP tools using Graphical Applications 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/glossary.md b/docs/glossary.md index b7d5784d..638af9f4 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,7 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ```{glossary} -```{sorted} + {sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). From 13d0cb852f294fe1be5c8558fe4b4a0e31b988f2 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 18:15:14 +0930 Subject: [PATCH 07/56] formatted command line arguments so that description goes on a new line --- docs/apply-topp-tools-using-command-line-interface.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/apply-topp-tools-using-command-line-interface.md index 6351973e..d63b2e0c 100644 --- a/docs/apply-topp-tools-using-command-line-interface.md +++ b/docs/apply-topp-tools-using-command-line-interface.md @@ -8,19 +8,25 @@ TOPP tools are designed to be called from the command line. OpenMS provides a Co 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: ` -write_ini ` 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: From d6fe04b08d1b858d760f64cb86df9d452760b28b Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 18:16:17 +0930 Subject: [PATCH 08/56] fixed file path for a TOPP tool --- docs/apply-topp-tools-using-command-line-interface.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/apply-topp-tools-using-command-line-interface.md index d63b2e0c..54049c2e 100644 --- a/docs/apply-topp-tools-using-command-line-interface.md +++ b/docs/apply-topp-tools-using-command-line-interface.md @@ -46,7 +46,7 @@ The following command-line TOPP tools have been documented: - [Calibration](topp-command-line-tools/calibration.md) - [Consensus peptide identification](topp-command-line-tools/consensus-peptide-identification.md) - [Conversion between OpenMS XML formats and text formats](topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md) -- [Feature detection on centroided data](topp-command-line-tools/eature-detection-on-centroided-data.md) +- [Feature detection on centroided data](topp-command-line-tools/feature-detection-on-centroided-data.md) - [Feature detection](topp-command-line-tools/feature-detection.md) - [Feature-grouping](topp-command-line-tools/feature-grouping.md) - [File handling](topp-command-line-tools/file-handling.md) From 29731f1343f5745744a6d4539b3a31f0a1807fe0 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 18:47:07 +0930 Subject: [PATCH 09/56] trying to get glossary sorted --- docs/glossary.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/glossary.md b/docs/glossary.md index 638af9f4..32836a03 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,7 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ```{glossary} - {sorted} + {sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). From 99a45d3466b11b7f6a4873b6cfea5c140a4f4dd4 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 18:57:33 +0930 Subject: [PATCH 10/56] created glossary.rst and added it to index.rst --- docs/glossary.md | 2 +- docs/glossary.rst | 151 ++++++++++++++++++++++++++++++++++++++++++++++ docs/index.rst | 2 +- 3 files changed, 153 insertions(+), 2 deletions(-) create mode 100644 docs/glossary.rst diff --git a/docs/glossary.md b/docs/glossary.md index 32836a03..7bd84b1e 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -118,7 +118,7 @@ mzXML Systems Biology. spectra - Singluar of spectrum. + Singular of spectrum. 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 diff --git a/docs/glossary.rst b/docs/glossary.rst new file mode 100644 index 00000000..1ce5fb2b --- /dev/null +++ b/docs/glossary.rst @@ -0,0 +1,151 @@ +OpenMS Glossary +=============== + +A glossary of common terms used throughout OpenMS documentation. + +.. glossary:: + :sorted: + +LC-MS + [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). + +peptides + A short chain of amino acids. + +Octadecyl(C18) + An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom. + +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 + 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 + 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`. + +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. + +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 + 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. + +MS(1) + 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. + +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. + +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). + +LuciphorAdapter + Adapter for the LuciPHOr2: a site localisation tool of generic post-translational modifications from tandem mass + spectrometry data. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_LuciphorAdapter.html). + +pyOpenMS + pyOpenMS is an open-source Python library for mass spectrometry, specifically for the analysis of proteomics and + metabolomics data in Python. For pyOpenMS documentaion visit [this](https://pyopenms.readthedocs.io/en/latest/) link. + +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). + +TOPPView + TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.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. + +proteomics + Proteomics is the large-scale study of 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. + +Mascot + Identifies peptides in MS/MS spectra via Mascot. Please find more information in the {term}`TOPP` [Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MascotAdapter.html). + +HPLC-MS + Data produced by High performance liquid chromatography (HPLC) separates components of a mixture, whereas mass + spectrometry (MS) offers the detection tools to identify them. + +mzML + The mzML format is an open, XML-based format for mass spectrometer output files, developed with the full participation + of vendors and researchers in order to create a single open format that would be supported by all software. + +mzData + mzData was the first attempt by the Proteomics Standards Initiative (PSI) from the Human Proteome Organization (HUPO) + to create a standardized format for Mass Spectrometry data.[7] This format is now deprecated, and replaced by mzML. + +mzXML + mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for + Systems Biology. + +spectra + Singular of spectrum. + +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. + +m/z + mass to charge ratio. + +RT + Retention time (RT). + +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`. + +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. +``` diff --git a/docs/index.rst b/docs/index.rst index ce3006b9..06a7cd86 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -89,7 +89,7 @@ Contents :caption: Quick Reference faqs/contributor-faq.md - glossary.md + glossary.rst contact-us.md From 99081918f12d582f1fe48eddb41e83a4d9dfab6a Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 19:03:31 +0930 Subject: [PATCH 11/56] modified glossary indentation --- docs/glossary.rst | 205 +++++++++++++++++++++++----------------------- 1 file changed, 101 insertions(+), 104 deletions(-) diff --git a/docs/glossary.rst b/docs/glossary.rst index 1ce5fb2b..3e1f18f4 100644 --- a/docs/glossary.rst +++ b/docs/glossary.rst @@ -6,146 +6,143 @@ A glossary of common terms used throughout OpenMS documentation. .. glossary:: :sorted: -LC-MS - [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). + LC-MS + [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). -peptides - A short chain of amino acids. + peptides + A short chain of amino acids. -Octadecyl(C18) - An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom. + Octadecyl(C18) + An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom. -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. + 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 - Any {term}`atom` or group of atoms that bears one or more positive or negative electrical charges. Positively charged are - cations, negavtively charged anions. + 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 - An atom is the smallest unit of ordinary matter that forms a chemical element. + 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`. + 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 - An aerosol is a suspension of fine solid particles or liquid droplets in air or another gas. + 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. + 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 - A mass filter allowing one mass channel at a time to reach the detector as the mass range is scanned. + 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 - 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. + 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. -MS(1) - First stage to get a spectra. A sample is injected into the mass spectrometer, ionized, accelerated and analyzed by - mass spectrometry. + MS(1) + 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(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. + 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) - A mass spectrometry technique to induce fragmentation of selected ions in the gas phase. Also known as Collision - induced dissociation. + 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. + TOPP + The OpenMS Proteomics Pipeline. -TOPPAS.app - TOPPAS allows to create, edit, open, save, and run TOPP workflows. + 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). + 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). -LuciphorAdapter - Adapter for the LuciPHOr2: a site localisation tool of generic post-translational modifications from tandem mass - spectrometry data. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_LuciphorAdapter.html). + LuciphorAdapter + Adapter for the LuciPHOr2: a site localisation tool of generic post-translational modifications from tandem mass + spectrometry data. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_LuciphorAdapter.html). -pyOpenMS - pyOpenMS is an open-source Python library for mass spectrometry, specifically for the analysis of proteomics and - metabolomics data in Python. For pyOpenMS documentaion visit [this](https://pyopenms.readthedocs.io/en/latest/) link. + pyOpenMS + pyOpenMS is an open-source Python library for mass spectrometry, specifically for the analysis of proteomics and + metabolomics data in Python. For pyOpenMS documentaion visit [this](https://pyopenms.readthedocs.io/en/latest/) link. -TOPP Tools - All {term}`TOPP` tools can be found [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_documentation.html). + 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). + 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). -TOPPView - TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.md). + TOPPView + TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.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. + [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 is the large-scale study of proteins. + proteomics + Proteomics is the large-scale study of 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. + 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. -Mascot - Identifies peptides in MS/MS spectra via Mascot. Please find more information in the {term}`TOPP` [Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MascotAdapter.html). + Mascot + Identifies peptides in MS/MS spectra via Mascot. Please find more information in the {term}`TOPP` [Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MascotAdapter.html). -HPLC-MS - Data produced by High performance liquid chromatography (HPLC) separates components of a mixture, whereas mass - spectrometry (MS) offers the detection tools to identify them. + HPLC-MS + Data produced by High performance liquid chromatography (HPLC) separates components of a mixture, whereas mass + spectrometry (MS) offers the detection tools to identify them. -mzML - The mzML format is an open, XML-based format for mass spectrometer output files, developed with the full participation - of vendors and researchers in order to create a single open format that would be supported by all software. + mzML + The mzML format is an open, XML-based format for mass spectrometer output files, developed with the full participation + of vendors and researchers in order to create a single open format that would be supported by all software. -mzData - mzData was the first attempt by the Proteomics Standards Initiative (PSI) from the Human Proteome Organization (HUPO) - to create a standardized format for Mass Spectrometry data.[7] This format is now deprecated, and replaced by mzML. + mzData + mzData was the first attempt by the Proteomics Standards Initiative (PSI) from the Human Proteome Organization (HUPO) + to create a standardized format for Mass Spectrometry data.[7] This format is now deprecated, and replaced by mzML. -mzXML - mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for - Systems Biology. + mzXML + mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for + Systems Biology. -spectra - Singular of spectrum. + spectra + Singular of spectrum. -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. + 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. -m/z - mass to charge ratio. + m/z + mass to charge ratio. -RT - Retention time (RT). + RT + Retention time (RT). -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 + 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. + 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`. + 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. + 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. -``` + TOPPAS + An assistant for GUI-driven TOPP workflow design. From fc09ad271b9d8b13839cb9281a83a06056bb82e2 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 19:16:36 +0930 Subject: [PATCH 12/56] readded glossary.md with closing ticks --- docs/glossary.md | 3 ++- docs/index.rst | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index 7bd84b1e..b47794bf 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,7 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ```{glossary} - {sorted} + ```{sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -148,4 +148,5 @@ de novo peptide sequencing TOPPAS An assistant for GUI-driven TOPP workflow design. + ``` ``` diff --git a/docs/index.rst b/docs/index.rst index 06a7cd86..ce3006b9 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -89,7 +89,7 @@ Contents :caption: Quick Reference faqs/contributor-faq.md - glossary.rst + glossary.md contact-us.md From d8ed6977bc4f6b36c2b1cad137e66cfa065d4589 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 10 Jun 2022 19:33:32 +0930 Subject: [PATCH 13/56] deleted glossary.rst --- docs/glossary.rst | 148 ---------------------------------------------- 1 file changed, 148 deletions(-) delete mode 100644 docs/glossary.rst diff --git a/docs/glossary.rst b/docs/glossary.rst deleted file mode 100644 index 3e1f18f4..00000000 --- a/docs/glossary.rst +++ /dev/null @@ -1,148 +0,0 @@ -OpenMS Glossary -=============== - -A glossary of common terms used throughout OpenMS documentation. - -.. glossary:: - :sorted: - - LC-MS - [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). - - peptides - A short chain of amino acids. - - Octadecyl(C18) - An alkyl radical C(18)H(37) derived from an octadecane by removal of one hydrogen atom. - - 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 - 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 - 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`. - - 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. - - 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 - 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. - - MS(1) - 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. - - 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. - - 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). - - LuciphorAdapter - Adapter for the LuciPHOr2: a site localisation tool of generic post-translational modifications from tandem mass - spectrometry data. More information is available [here](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_LuciphorAdapter.html). - - pyOpenMS - pyOpenMS is an open-source Python library for mass spectrometry, specifically for the analysis of proteomics and - metabolomics data in Python. For pyOpenMS documentaion visit [this](https://pyopenms.readthedocs.io/en/latest/) link. - - 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). - - TOPPView - TOPPView is a viewer for MS and HPLC-MS data. More information is available in [TOPPView documentation](topp/toppview.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. - - proteomics - Proteomics is the large-scale study of 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. - - Mascot - Identifies peptides in MS/MS spectra via Mascot. Please find more information in the {term}`TOPP` [Documentation](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_MascotAdapter.html). - - HPLC-MS - Data produced by High performance liquid chromatography (HPLC) separates components of a mixture, whereas mass - spectrometry (MS) offers the detection tools to identify them. - - mzML - The mzML format is an open, XML-based format for mass spectrometer output files, developed with the full participation - of vendors and researchers in order to create a single open format that would be supported by all software. - - mzData - mzData was the first attempt by the Proteomics Standards Initiative (PSI) from the Human Proteome Organization (HUPO) - to create a standardized format for Mass Spectrometry data.[7] This format is now deprecated, and replaced by mzML. - - mzXML - mzXML is an open data format for storage and exchange of mass spectroscopy data, developed at the SPC/Institute for - Systems Biology. - - spectra - Singular of spectrum. - - 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. - - m/z - mass to charge ratio. - - RT - Retention time (RT). - - 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`. - - 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. From 027f4456f0f69a756b61f034d7263cf75bba81ce Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 15 Jun 2022 16:08:22 +0930 Subject: [PATCH 14/56] created what are topp tools and edited index.rst --- docs/index.rst | 16 +++++++++++++--- docs/what-are-topp-tools.md | 6 ++++++ 2 files changed, 19 insertions(+), 3 deletions(-) create mode 100644 docs/what-are-topp-tools.md diff --git a/docs/index.rst b/docs/index.rst index ce3006b9..7c71eaac 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -54,14 +54,24 @@ Contents .. toctree:: :maxdepth: 2 - :caption: How to Apply TOPP tools + :caption: TOPP tools + what-are-topp-tools.md apply-topp-tools-using-command-line-interface.md apply-topp-tools-using-graphical-applications.md + tutorials/TOPP/topp-for-advanced-users.md .. toctree:: :maxdepth: 2 - :caption: Additional Resources + + :caption: OpenMS graphical applications + graphical-topp-tools/ini-file-editor.md + graphical-topp-tools/toppview.md + graphical-topp-tools/swathwizard.md + +.. toctree:: + :maxdepth: 2 + :caption: GitHub Workflow additional-resources/openms-git-workflow.md additional-resources/reporting-bugs-and-issues.md @@ -70,7 +80,7 @@ Contents .. toctree:: :maxdepth: 2 - :caption: Advanced Resources + :caption: Developer Resources advanced-resources/adding-new-tool-to-topp.md advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md diff --git a/docs/what-are-topp-tools.md b/docs/what-are-topp-tools.md new file mode 100644 index 00000000..249aa031 --- /dev/null +++ b/docs/what-are-topp-tools.md @@ -0,0 +1,6 @@ +What are TOPP tools +=================== + +OpenMS provides a vast array of tools called TOPP tools that automate typical processing tasks. They are referred to as TOPP tools and can be either: +- [Executed from the command line](apply-topp-tools-using-command-line-interface.md) or +- [Applied using graphical applications](apply-topp-tools-using-graphical-applications.md). From 8df919c9fd3492e220b193e08e54bfea76239473 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 15 Jun 2022 16:19:51 +0930 Subject: [PATCH 15/56] edited index.rst --- docs/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/index.rst b/docs/index.rst index 7c71eaac..d5489df2 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -63,8 +63,8 @@ Contents .. toctree:: :maxdepth: 2 - :caption: OpenMS graphical applications + graphical-topp-tools/ini-file-editor.md graphical-topp-tools/toppview.md graphical-topp-tools/swathwizard.md From a35cfb81a8bd691a70d414346c10e9953e04bb05 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 19:30:14 +0930 Subject: [PATCH 16/56] added what-is-openms.md and edited background.md. Added colon fence myst extension to conf.py --- conf.py | 2 + docs/background.md | 93 ++++----------------- docs/dump.md | 13 +++ docs/glossary.md | 8 +- docs/index.rst | 9 +- docs/installations/installation-on-macos.md | 2 +- docs/ways-to-use-openms.md | 24 ++++++ docs/what-is-open-ms.md | 17 ---- 8 files changed, 65 insertions(+), 103 deletions(-) create mode 100644 docs/dump.md create mode 100644 docs/ways-to-use-openms.md diff --git a/conf.py b/conf.py index 96127bd3..d1ba216b 100644 --- a/conf.py +++ b/conf.py @@ -40,6 +40,8 @@ 'sphinx_inline_tabs', ] +myst_enable_extensions = ['colon_fence'] + autosummary_generate = True autosummary_imported_members = True diff --git a/docs/background.md b/docs/background.md index 2396e110..20c0100e 100644 --- a/docs/background.md +++ b/docs/background.md @@ -1,92 +1,29 @@ 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. +OpenMS was primarily designed to process, analyze and visualize liquid chromatography - mass spectrometry (LC-MS) data. -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. +:::{note} +OpenMS in recent times has been expanded to include other mass spectrometry methods. To design your experimental analysis solution, [contact the OpenMS team](contact-us.md) today. +::: -## Liquid Chromatography(LC) +To understand how to use OpenMS, one must have a basic understanding of an LC-MS setup. -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. + +## 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. ![](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. +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`. ![](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 -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb -``` - -```{tab} Windows -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe -``` - -```{tab} MacOS -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg -``` +## 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. diff --git a/docs/dump.md b/docs/dump.md new file mode 100644 index 00000000..211f84ac --- /dev/null +++ b/docs/dump.md @@ -0,0 +1,13 @@ +## Installation on different platforms + +```{tab} GNU/Linux +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb +``` + +```{tab} Windows +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe +``` + +```{tab} MacOS +wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg +``` diff --git a/docs/glossary.md b/docs/glossary.md index b47794bf..6e4f2008 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -120,7 +120,7 @@ mzXML 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. @@ -128,8 +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 @@ -150,3 +150,5 @@ TOPPAS An assistant for GUI-driven TOPP workflow design. ``` ``` +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/index.rst b/docs/index.rst index d5489df2..1df67bc2 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -2,7 +2,7 @@ About OpenMS ============ `OpenMS `_ -is an open-source software C++ library for LC-MS data management and +is an open-source software C++ platform for 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. @@ -12,7 +12,7 @@ and metabolomics data analysis tools as well as powerful 1D, 2D and 3D visualization tools. OpenMS offers analyses for various quantitation protocols, including label-free -quantitation, SILAC, iTRAQ, TMT, SRM, SWATH, etc. +quantitation. OpenMS 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, Mascot, @@ -35,6 +35,7 @@ Contents what-is-open-ms.md background.md + ways-to-use-openms.md .. toctree:: :maxdepth: 2 @@ -49,7 +50,6 @@ Contents :maxdepth: 2 :caption: Quick Start Guides - guides/user-guides/user-quickstart-guide guides/contributors-quickstart-guide.md .. toctree:: @@ -64,7 +64,7 @@ Contents .. toctree:: :maxdepth: 2 :caption: OpenMS graphical applications - + graphical-topp-tools/ini-file-editor.md graphical-topp-tools/toppview.md graphical-topp-tools/swathwizard.md @@ -99,6 +99,7 @@ Contents :caption: Quick Reference faqs/contributor-faq.md + faqs/developer-faq.md glossary.md contact-us.md diff --git a/docs/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md index 61f99282..47212668 100644 --- a/docs/installations/installation-on-macos.md +++ b/docs/installations/installation-on-macos.md @@ -39,7 +39,7 @@ Make sure `` 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) . ## Known Issues diff --git a/docs/ways-to-use-openms.md b/docs/ways-to-use-openms.md new file mode 100644 index 00000000..d920b811 --- /dev/null +++ b/docs/ways-to-use-openms.md @@ -0,0 +1,24 @@ +Ways to use OpenMS +================== + +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/what-is-open-ms.md b/docs/what-is-open-ms.md index 47c03f3f..abbff286 100644 --- a/docs/what-is-open-ms.md +++ b/docs/what-is-open-ms.md @@ -7,20 +7,3 @@ Fields such as proteomics and metabolomics require the rapid, large-scale identi 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. - -## Who are our users? - -There are three types of users that OpenMS caters to: -- Researchers and data scientists with C++ coding ability. - The OpenMS core library has been written in C++. Those that have a working knowledge of C++ are encouraged to contribute to the core library and extend tools which can benefit the entire OpenMS community. -- Researchers and data scientists with Python coding ability. - OpenMS has developed a Python library called pyOpenMS. Functionality from the OpenMS core library has been exposed to pyOpenMS using python bindings, allowing users access to tools and develop workflows to process their data depending on their specific needs. -- Life science experts who want fast access to tools to process their data. - If you want to quickly process your mass spectrometry data and are looking for an open source solution, then this is the option for you. OpenMS provides a range of graphical user applications that allow users to easily apply tools and workflows to their data. - -The following diagram illustrates the OpenMS software platform architecture. Depending on individual needs, users can either: -- Directly access TOPP tools and construct tools and workflows from the OpenMS core library. -- Access TOPP tools or construct tools and workflows using pyOpenMS. -- Apply TOPP tools and workflows using OpenMS graphical applications. - -![openms architecture](images/introduction/openms-architecture.png) From a63e2a286b1427571f7ee97be5de163aba3117a0 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 19:56:07 +0930 Subject: [PATCH 17/56] rearranged index.rst to better fit discussed structure --- ...topp-tools-using-command-line-interface.md | 19 ------------- docs/glossary.md | 10 +++---- docs/index.rst | 27 ++++++++++--------- 3 files changed, 19 insertions(+), 37 deletions(-) diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/apply-topp-tools-using-command-line-interface.md index 54049c2e..7ca44e2e 100644 --- a/docs/apply-topp-tools-using-command-line-interface.md +++ b/docs/apply-topp-tools-using-command-line-interface.md @@ -38,22 +38,3 @@ Many (but not all) command line calls will have the following structure: 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) - -## List of command line TOPP tools - -The following command-line TOPP tools have been documented: - -- [Calibration](topp-command-line-tools/calibration.md) -- [Consensus peptide identification](topp-command-line-tools/consensus-peptide-identification.md) -- [Conversion between OpenMS XML formats and text formats](topp-command-line-tools/conversion-between-openms-xml-formats-and-text-formats.md) -- [Feature detection on centroided data](topp-command-line-tools/feature-detection-on-centroided-data.md) -- [Feature detection](topp-command-line-tools/feature-detection.md) -- [Feature-grouping](topp-command-line-tools/feature-grouping.md) -- [File handling](topp-command-line-tools/file-handling.md) -- [Map alignment](topp-command-line-tools/map-alignment.md) -- [Peptide property prediction](topp-command-line-tools/peptide-property-prediction.md) -- [Picking peaks](topp-command-line-tools/picking-peaks.md) -- [Profile data processing](topp-command-line-tools/profile-data-processing.md) -- [Quality control](topp-command-line-tools/quality-control.md) -- [Smoothing raw data](topp-command-line-tools/smoothing-raw-data) -- [Subtracting a baseline from a spectrum](topp-command-line-tools/subtracting-a-baseline-from-a-spectrum.md) diff --git a/docs/glossary.md b/docs/glossary.md index 6e4f2008..c7a3e532 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -62,10 +62,7 @@ collision-induced dissociation (CID) induced dissociation. TOPP - The OpenMS Proteomics Pipeline. - -TOPPAS.app - TOPPAS allows to create, edit, open, save, and run TOPP workflows. + 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). @@ -148,7 +145,8 @@ de novo peptide sequencing TOPPAS An assistant for GUI-driven TOPP workflow design. - ``` -``` + 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/index.rst b/docs/index.rst index 1df67bc2..b9b002b8 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -71,23 +71,29 @@ Contents .. toctree:: :maxdepth: 2 - :caption: GitHub Workflow + :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 + advanced-resources/external-code-using-openms.md + advanced-resources/custom-compilation.md -.. toctree:: +.. toctree:: 2 :maxdepth: 2 - :caption: Developer Resources + :caption: Contribute to OpenMS + additional-resources/openms-git-workflow.md + additional-resources/write-and-label-github-issues.md advanced-resources/adding-new-tool-to-topp.md + additional-resources/pull-request-checklist.md advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md - advanced-resources/external-code-using-openms.md - advanced-resources/custom-compilation.md advanced-resources/build-custom-openms-knime-package.md +.. toctree:: 2 + :maxdepth: 2 + :caption: Feedback and Contact + + additional-resources/reporting-bugs-and-issues.md + contact-us.md + .. toctree:: :maxdepth: 2 :caption: Downloads @@ -101,9 +107,6 @@ Contents faqs/contributor-faq.md faqs/developer-faq.md glossary.md - contact-us.md - - Indices and tables ================== From a19df9bbc7853324d0aaba56e263cce1765a628f Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:21:01 +0930 Subject: [PATCH 18/56] moved contributor's quick start guide to contribute to openms section --- docs/guides/contributors-quickstart-guide.md | 4 ++-- docs/index.rst | 9 ++------- 2 files changed, 4 insertions(+), 9 deletions(-) diff --git a/docs/guides/contributors-quickstart-guide.md b/docs/guides/contributors-quickstart-guide.md index 81dd3732..78e1bef4 100644 --- a/docs/guides/contributors-quickstart-guide.md +++ b/docs/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/index.rst b/docs/index.rst index b9b002b8..84fc315e 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -46,12 +46,6 @@ Contents installations/installation-on-macos installations/build-openms-from-source -.. toctree:: - :maxdepth: 2 - :caption: Quick Start Guides - - guides/contributors-quickstart-guide.md - .. toctree:: :maxdepth: 2 :caption: TOPP tools @@ -80,6 +74,7 @@ Contents :maxdepth: 2 :caption: Contribute to OpenMS + guides/contributors-quickstart-guide.md additional-resources/openms-git-workflow.md additional-resources/write-and-label-github-issues.md advanced-resources/adding-new-tool-to-topp.md @@ -90,7 +85,7 @@ Contents .. toctree:: 2 :maxdepth: 2 :caption: Feedback and Contact - + additional-resources/reporting-bugs-and-issues.md contact-us.md From 362012adb572107ca500922abe733fc5f2c2cc8c Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:36:07 +0930 Subject: [PATCH 19/56] edited glossary, tried to sort it and added fasta format --- docs/glossary.md | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index c7a3e532..bf17beae 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -3,8 +3,8 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -```{glossary} - ```{sorted} +:::{glossary} + :::{sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -12,6 +12,9 @@ LC-MS 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. @@ -149,4 +152,4 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. -``` +::: From 02e8980f67eb8d308341b2c707d1b4ada65e15fa Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:44:10 +0930 Subject: [PATCH 20/56] edited glossary, tried to sort it --- docs/glossary.md | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index bf17beae..1eebeecb 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -5,7 +5,6 @@ A glossary of common terms used throughout OpenMS documentation. :::{glossary} :::{sorted} - LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -151,5 +150,5 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. - + ::: ::: From 344f628c20c9787535a74f14fbce5dc65f621f99 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:52:30 +0930 Subject: [PATCH 21/56] edited glossary, removed sort --- docs/glossary.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index 1eebeecb..b513b7e4 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,7 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. :::{glossary} - :::{sorted} + LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -150,5 +150,5 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. - ::: + ::: From e50d33992b333854df5a5137bacf345cd6da906b Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:54:06 +0930 Subject: [PATCH 22/56] edited glossary, added sort --- docs/glossary.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/glossary.md b/docs/glossary.md index b513b7e4..5eba8868 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,6 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. :::{glossary} +:::{sorted} LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -150,5 +151,6 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. - + +::: ::: From facb5788dc339501cd9f5f47fd87dff8d8e9afd9 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 20:57:07 +0930 Subject: [PATCH 23/56] edited glossary, added sort --- docs/glossary.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index 5eba8868..6195c589 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -3,7 +3,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -:::{glossary} +::::{glossary} :::{sorted} LC-MS @@ -151,6 +151,6 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. - -::: + ::: +:::: From 8c5b1b83a743060050362a5c026086e20866dfdf Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 21:06:56 +0930 Subject: [PATCH 24/56] edited glossary, added sort --- docs/glossary.md | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/docs/glossary.md b/docs/glossary.md index 6195c589..fe7f70e8 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -4,7 +4,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. ::::{glossary} -:::{sorted} +:sorted: LC-MS [Liquid Chromatography(LC)](introduction.md#liquid-chromatography-lc) and [Mass Spectrometry(MS)](introduction.md#mass-spectrometry). @@ -151,6 +151,4 @@ TOPPAS chromatogram A two-dimensional plot that describes the amount of analyte eluted from a chromatography versus the analyte's retention time. - ::: -:::: From 8b0bb212bcec69c529cc08003ab6128f8b61b6c6 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Wed, 22 Jun 2022 21:12:13 +0930 Subject: [PATCH 25/56] removed the extra colon --- docs/glossary.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/glossary.md b/docs/glossary.md index fe7f70e8..83ee6eac 100644 --- a/docs/glossary.md +++ b/docs/glossary.md @@ -3,7 +3,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -::::{glossary} +:::{glossary} :sorted: LC-MS From 67100b4febe15cf27042321ba962e29afe48a248 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Fri, 24 Jun 2022 16:55:15 +0930 Subject: [PATCH 26/56] added list of topp tools to project --- docs/index.rst | 3 ++- docs/list-of-topp-tools.md | 36 ++++++++++++++++++++++++++++++++++++ 2 files changed, 38 insertions(+), 1 deletion(-) create mode 100644 docs/list-of-topp-tools.md diff --git a/docs/index.rst b/docs/index.rst index 84fc315e..61bcb74f 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -53,6 +53,7 @@ Contents what-are-topp-tools.md apply-topp-tools-using-command-line-interface.md apply-topp-tools-using-graphical-applications.md + list-of-topp-tools.md tutorials/TOPP/topp-for-advanced-users.md .. toctree:: @@ -70,7 +71,7 @@ Contents advanced-resources/external-code-using-openms.md advanced-resources/custom-compilation.md -.. toctree:: 2 +.. toctree:: :maxdepth: 2 :caption: Contribute to OpenMS diff --git a/docs/list-of-topp-tools.md b/docs/list-of-topp-tools.md new file mode 100644 index 00000000..2a13d504 --- /dev/null +++ b/docs/list-of-topp-tools.md @@ -0,0 +1,36 @@ +List of TOPP and UTILS Tools +================== + +The following TOPP tools are available: + +- **File conversion** + + OpenMS file handling tools can be used to convert files into a supported format. +- **File handling** +- **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** +- **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. + +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 website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html). From 0b82e39fe2394ef96f7a9bfcf1913fe7ba601c86 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 11:45:04 +0930 Subject: [PATCH 27/56] trial structure, added intro folder --- docs/index.rst | 23 ++++--------------- .../about-open-ms.md} | 0 docs/{ => introduction}/background.md | 0 .../using-openms.md} | 4 ++-- 4 files changed, 6 insertions(+), 21 deletions(-) rename docs/{what-is-open-ms.md => introduction/about-open-ms.md} (100%) rename docs/{ => introduction}/background.md (100%) rename docs/{ways-to-use-openms.md => introduction/using-openms.md} (96%) diff --git a/docs/index.rst b/docs/index.rst index 77ad1609..41ddf424 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -42,33 +42,18 @@ Contents :caption: Introduction :titlesonly: - what-is-open-ms.md - background.md - ways-to-use-openms.md + introduction/* .. toctree:: :maxdepth: 2 - :caption: Getting Started + :caption: How OpenMS Works :titlesonly: - installations/installation-on-gnu-linux - installations/installation-on-windows - installations/installation-on-macos - installations/build-openms-from-source + installations/* .. toctree:: :maxdepth: 2 - :caption: TOPP tools - - what-are-topp-tools.md - apply-topp-tools-using-command-line-interface.md - apply-topp-tools-using-graphical-applications.md - list-of-topp-tools.md - tutorials/TOPP/topp-for-advanced-users.md - -.. toctree:: - :maxdepth: 2 - :caption: OpenMS graphical applications + :caption: OpenMS Applications and Tools graphical-topp-tools/ini-file-editor.md graphical-topp-tools/toppview.md diff --git a/docs/what-is-open-ms.md b/docs/introduction/about-open-ms.md similarity index 100% rename from docs/what-is-open-ms.md rename to docs/introduction/about-open-ms.md diff --git a/docs/background.md b/docs/introduction/background.md similarity index 100% rename from docs/background.md rename to docs/introduction/background.md diff --git a/docs/ways-to-use-openms.md b/docs/introduction/using-openms.md similarity index 96% rename from docs/ways-to-use-openms.md rename to docs/introduction/using-openms.md index d920b811..01562fac 100644 --- a/docs/ways-to-use-openms.md +++ b/docs/introduction/using-openms.md @@ -1,4 +1,4 @@ -Ways to use OpenMS +Using OpenMS ================== 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. @@ -21,4 +21,4 @@ The following entry points for OpenMS and its TOPP tools are available for users - **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. KNIME and Galaxy are recommended over TOPPAS, which can also be used to create workflows however is no longer supported. From 3b75b7a64b3de8b8ae064df83c70b70622611575 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 12:00:00 +0930 Subject: [PATCH 28/56] trial structure, removed * --- docs/index.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/index.rst b/docs/index.rst index 41ddf424..a6cfc468 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -42,14 +42,14 @@ Contents :caption: Introduction :titlesonly: - introduction/* + introduction .. toctree:: :maxdepth: 2 :caption: How OpenMS Works :titlesonly: - installations/* + installations .. toctree:: :maxdepth: 2 From f75c58e601b2c4df7aa9e80f33f785d1ebc9113e Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 12:18:21 +0930 Subject: [PATCH 29/56] initialized folders and files according to agreed structure --- docs/how-openms-works/getting-started.md | 25 +++++++++++++++++++ .../installation-on-gnu-linux.md | 0 .../installations/installation-on-macos.md | 0 .../installations/installation-on-windows.md | 0 .../introduction-to-topp.md | 0 .../key-concepts.md | 0 .../openms-applications.md | 0 .../topp-tools.md | 0 docs/index.rst | 7 +++--- docs/introduction/using-openms.md | 2 +- 10 files changed, 30 insertions(+), 4 deletions(-) create mode 100644 docs/how-openms-works/getting-started.md rename docs/{ => how-openms-works}/installations/installation-on-gnu-linux.md (100%) rename docs/{ => how-openms-works}/installations/installation-on-macos.md (100%) rename docs/{ => how-openms-works}/installations/installation-on-windows.md (100%) create mode 100644 docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/key-concepts.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/openms-applications.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/topp-tools.md diff --git a/docs/how-openms-works/getting-started.md b/docs/how-openms-works/getting-started.md new file mode 100644 index 00000000..0f32d64a --- /dev/null +++ b/docs/how-openms-works/getting-started.md @@ -0,0 +1,25 @@ +Getting Started +=============== + +The following section is designed to get you up and running using OpenMS. + +# Installation Guides + +```{toctree} +:maxdepth: 1 + +installations/installation-on-gnu-linux.md +installations/installation-on-macos.md +installations/installation-on-windows.md +``` + +# OpenMS Applications and Tools + +```{toctree} +:maxdepth: 1 + +openms-applications-and-tools/openms-applications.md +openms-applications-and-tools/topp-tools.md +openms-applications-and-tools/introduction-to-topp.md +openms-applications-and-tools/key-concepts.md +``` diff --git a/docs/installations/installation-on-gnu-linux.md b/docs/how-openms-works/installations/installation-on-gnu-linux.md similarity index 100% rename from docs/installations/installation-on-gnu-linux.md rename to docs/how-openms-works/installations/installation-on-gnu-linux.md diff --git a/docs/installations/installation-on-macos.md b/docs/how-openms-works/installations/installation-on-macos.md similarity index 100% rename from docs/installations/installation-on-macos.md rename to docs/how-openms-works/installations/installation-on-macos.md diff --git a/docs/installations/installation-on-windows.md b/docs/how-openms-works/installations/installation-on-windows.md similarity index 100% rename from docs/installations/installation-on-windows.md rename to docs/how-openms-works/installations/installation-on-windows.md diff --git a/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md b/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/how-openms-works/openms-applications-and-tools/key-concepts.md b/docs/how-openms-works/openms-applications-and-tools/key-concepts.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/how-openms-works/openms-applications-and-tools/openms-applications.md b/docs/how-openms-works/openms-applications-and-tools/openms-applications.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/how-openms-works/openms-applications-and-tools/topp-tools.md b/docs/how-openms-works/openms-applications-and-tools/topp-tools.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/index.rst b/docs/index.rst index a6cfc468..cd1be200 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -42,14 +42,15 @@ Contents :caption: Introduction :titlesonly: - introduction + introduction/about-open-ms.md + introduction/background.md + introduction/using-openms.md .. toctree:: :maxdepth: 2 :caption: How OpenMS Works - :titlesonly: - installations + how-openms-works/getting-started .. toctree:: :maxdepth: 2 diff --git a/docs/introduction/using-openms.md b/docs/introduction/using-openms.md index 01562fac..0f040c24 100644 --- a/docs/introduction/using-openms.md +++ b/docs/introduction/using-openms.md @@ -1,5 +1,5 @@ Using OpenMS -================== +============ 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. From cdfe1a15847dc5ef7e975615b9139daf4e1c6607 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 12:42:31 +0930 Subject: [PATCH 30/56] initialize a number of files and folders --- docs/how-openms-works/getting-started.md | 10 ++++++++-- .../command-line-interface.md | 2 ++ .../introduction-to-topp.md | 2 ++ .../key-concepts-utils.md | 2 ++ .../key-concepts.md | 2 ++ .../openms-applications.md | 2 ++ .../topp-tools.md | 2 ++ .../types-of-topp-tools.md | 18 ++++++++++++++++++ .../types-of-topp-tools/file-handling.md | 2 ++ .../types-of-topp-tools/graphical-tools.md | 2 ++ .../types-of-topp-tools/map-alignment.md | 2 ++ .../protein-and-peptide-identification.md | 2 ++ .../types-of-topp-tools/quantitation.md | 2 ++ .../signal-processing-and-preprocessing.md | 2 ++ .../utils-tools.md | 2 ++ .../visualize-with-openms.md | 2 ++ 16 files changed, 54 insertions(+), 2 deletions(-) create mode 100644 docs/how-openms-works/openms-applications-and-tools/command-line-interface.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/key-concepts-utils.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/utils-tools.md create mode 100644 docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md diff --git a/docs/how-openms-works/getting-started.md b/docs/how-openms-works/getting-started.md index 0f32d64a..1204e8e0 100644 --- a/docs/how-openms-works/getting-started.md +++ b/docs/how-openms-works/getting-started.md @@ -3,7 +3,7 @@ Getting Started The following section is designed to get you up and running using OpenMS. -# Installation Guides +## Installation Guides ```{toctree} :maxdepth: 1 @@ -13,7 +13,7 @@ installations/installation-on-macos.md installations/installation-on-windows.md ``` -# OpenMS Applications and Tools +## OpenMS Applications and Tools ```{toctree} :maxdepth: 1 @@ -22,4 +22,10 @@ openms-applications-and-tools/openms-applications.md openms-applications-and-tools/topp-tools.md openms-applications-and-tools/introduction-to-topp.md openms-applications-and-tools/key-concepts.md +openms-applicatons-and-tools/types-of-topp-tools.md +openms-applicatons-and-tools/utils-tools.md +openms-applications-and-tools/introduction-to-utils.md +openms-applications-and-tools/key-concepts-utils.md +openms-applications-and-tools/command-line-interface.md +openms-applications-and-tools/visualize-with-openms.md ``` diff --git a/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md b/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md new file mode 100644 index 00000000..a5281dc2 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md @@ -0,0 +1,2 @@ +Command Line Interface +====================== diff --git a/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md b/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md index e69de29b..860c5f71 100644 --- a/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md +++ b/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md @@ -0,0 +1,2 @@ +Introduction to TOPP +==================== diff --git a/docs/how-openms-works/openms-applications-and-tools/key-concepts-utils.md b/docs/how-openms-works/openms-applications-and-tools/key-concepts-utils.md new file mode 100644 index 00000000..6126fa8b --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/key-concepts-utils.md @@ -0,0 +1,2 @@ +Key Concepts (Utils) +==================== diff --git a/docs/how-openms-works/openms-applications-and-tools/key-concepts.md b/docs/how-openms-works/openms-applications-and-tools/key-concepts.md index e69de29b..c56f1858 100644 --- a/docs/how-openms-works/openms-applications-and-tools/key-concepts.md +++ b/docs/how-openms-works/openms-applications-and-tools/key-concepts.md @@ -0,0 +1,2 @@ +Key Concepts +============ diff --git a/docs/how-openms-works/openms-applications-and-tools/openms-applications.md b/docs/how-openms-works/openms-applications-and-tools/openms-applications.md index e69de29b..b8594773 100644 --- a/docs/how-openms-works/openms-applications-and-tools/openms-applications.md +++ b/docs/how-openms-works/openms-applications-and-tools/openms-applications.md @@ -0,0 +1,2 @@ +OpenMS Applications +=================== diff --git a/docs/how-openms-works/openms-applications-and-tools/topp-tools.md b/docs/how-openms-works/openms-applications-and-tools/topp-tools.md index e69de29b..baaf9d29 100644 --- a/docs/how-openms-works/openms-applications-and-tools/topp-tools.md +++ b/docs/how-openms-works/openms-applications-and-tools/topp-tools.md @@ -0,0 +1,2 @@ +TOPP Tools +========== diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md new file mode 100644 index 00000000..6b367050 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md @@ -0,0 +1,18 @@ +Types of TOPP Tools +=================== + +The following tools are offered: + +```{toctree} +:maxdepth: 1 + +openms-applications-and-tools/types-of-topp-tools/graphical-tools.md +openms-applications-and-tools/types-of-topp-tools/file-handling.md +openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md +openms-applications-and-tools/types-of-topp-tools/quanitation.md +openms-applications-and-tools/types-of-topp-tools/map-alignment.md +openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md + + + +``` diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md new file mode 100644 index 00000000..290b29e5 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md @@ -0,0 +1,2 @@ +File Handling +============= diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md new file mode 100644 index 00000000..5859d230 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md @@ -0,0 +1,2 @@ +Graphical Tools +=============== diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md new file mode 100644 index 00000000..0a59c402 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md @@ -0,0 +1,2 @@ +Map Alignment +============= diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md new file mode 100644 index 00000000..71d60818 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md @@ -0,0 +1,2 @@ +Protein and Peptide Identification +================================== diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md new file mode 100644 index 00000000..aacd5212 --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md @@ -0,0 +1,2 @@ +Quantitation +============ diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md new file mode 100644 index 00000000..bb58b12d --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md @@ -0,0 +1,2 @@ +Signal Processing and Preprocessing +=================================== diff --git a/docs/how-openms-works/openms-applications-and-tools/utils-tools.md b/docs/how-openms-works/openms-applications-and-tools/utils-tools.md new file mode 100644 index 00000000..8abff2cd --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/utils-tools.md @@ -0,0 +1,2 @@ +Utils Tools +=========== diff --git a/docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md b/docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md new file mode 100644 index 00000000..37b995ce --- /dev/null +++ b/docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md @@ -0,0 +1,2 @@ +Visualize with OpenMS +===================== From 722ff649f9ca6a741ffb60077c8c68b463d89ef5 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 12:49:49 +0930 Subject: [PATCH 31/56] fixed headings in getting started --- docs/how-openms-works/getting-started.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/how-openms-works/getting-started.md b/docs/how-openms-works/getting-started.md index 1204e8e0..a2c94dfb 100644 --- a/docs/how-openms-works/getting-started.md +++ b/docs/how-openms-works/getting-started.md @@ -3,7 +3,7 @@ Getting Started The following section is designed to get you up and running using OpenMS. -## Installation Guides +# Installation Guides ```{toctree} :maxdepth: 1 @@ -13,7 +13,7 @@ installations/installation-on-macos.md installations/installation-on-windows.md ``` -## OpenMS Applications and Tools +# OpenMS Applications and Tools ```{toctree} :maxdepth: 1 From c6303c4fdd741e91bcfba50ee7212ae8e8dee661 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 13:34:20 +0930 Subject: [PATCH 32/56] restructured tfirst layer and deleted a few redundant files --- .../adding-new-tool-to-topp.md | 0 docs/contribute-to-openms/advanced.md | 0 .../advanced/build-custom-knime-plugin.md | 0 ...ines-for-adding-new-dependent-libraries.md | 0 .../openms-git-workflow.md | 0 .../pull-request-checklist.md | 0 .../reporting-bugs-and-issues.md | 0 docs/develop-with-openms/api-reference.md | 0 .../build-openms-from-source.md | 0 docs/develop-with-openms/cplusplus.md | 0 .../develop-with-openms/developer-tutorial.md | 0 .../link-external-code-to-openms.md} | 0 docs/develop-with-openms/python.md | 0 docs/dump.md | 13 -- docs/how-openms-works/getting-started.md | 31 ----- .../command-line-interface.md | 2 - .../types-of-topp-tools/graphical-tools.md | 2 - docs/index.rst | 62 +++++---- .../installation-on-gnu-linux.md | 0 .../installations/installation-on-macos.md | 0 .../installations/installation-on-windows.md | 0 docs/introduction.md | 119 ------------------ .../{using-openms.md => how-openms-works.md} | 4 +- docs/list-of-topp-tools.md | 36 ------ .../command-line-interface.md} | 8 +- .../openms-applications.md | 0 .../topp-tools.md | 0 .../topp-tools}/introduction-to-topp.md | 0 .../topp-tools}/key-concepts.md | 0 .../topp-tools}/types-of-topp-tools.md | 0 .../types-of-topp-tools/file-handling.md | 0 .../types-of-topp-tools/graphical-tools.md} | 4 +- .../types-of-topp-tools/map-alignment.md | 0 .../protein-and-peptide-identification.md | 0 .../types-of-topp-tools/quantitation.md | 0 .../signal-processing-and-preprocessing.md | 0 .../utils-tools.md | 0 .../utils-tools/introduction-to-utils.md | 2 + .../utils-tools}/key-concepts-utils.md | 0 .../utils-tools/types-of-utils-tools.md | 0 .../visualize-with-openms.md | 0 docs/{ => quick-reference}/contact-us.md | 0 .../contributor-faq.md | 0 .../developer-faq.md | 0 docs/{ => quick-reference}/glossary.md | 0 .../openms-in-knime.md | 0 .../openms-in-nextflow.md | 0 .../quick-start-guides.md | 0 .../tutorials.md | 0 docs/what-are-topp-tools.md | 6 - 50 files changed, 44 insertions(+), 245 deletions(-) rename docs/{advanced-resources => contribute-to-openms}/adding-new-tool-to-topp.md (100%) 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}/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%) 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/cplusplus.md create mode 100644 docs/develop-with-openms/developer-tutorial.md rename docs/{advanced-resources/external-code-using-openms.md => develop-with-openms/link-external-code-to-openms.md} (100%) create mode 100644 docs/develop-with-openms/python.md delete mode 100644 docs/dump.md delete mode 100644 docs/how-openms-works/getting-started.md delete mode 100644 docs/how-openms-works/openms-applications-and-tools/command-line-interface.md delete mode 100644 docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md rename docs/{how-openms-works => }/installations/installation-on-gnu-linux.md (100%) rename docs/{how-openms-works => }/installations/installation-on-macos.md (100%) rename docs/{how-openms-works => }/installations/installation-on-windows.md (100%) delete mode 100644 docs/introduction.md rename docs/introduction/{using-openms.md => how-openms-works.md} (98%) delete mode 100644 docs/list-of-topp-tools.md rename docs/{apply-topp-tools-using-command-line-interface.md => openms-applications-and-tools/command-line-interface.md} (90%) rename docs/{how-openms-works => }/openms-applications-and-tools/openms-applications.md (100%) rename docs/{how-openms-works => }/openms-applications-and-tools/topp-tools.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/introduction-to-topp.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/key-concepts.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools/file-handling.md (100%) rename docs/{apply-topp-tools-using-graphical-applications.md => openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md} (92%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools/map-alignment.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools/protein-and-peptide-identification.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools/quantitation.md (100%) rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/topp-tools}/types-of-topp-tools/signal-processing-and-preprocessing.md (100%) rename docs/{how-openms-works => }/openms-applications-and-tools/utils-tools.md (100%) create mode 100644 docs/openms-applications-and-tools/utils-tools/introduction-to-utils.md rename docs/{how-openms-works/openms-applications-and-tools => openms-applications-and-tools/utils-tools}/key-concepts-utils.md (100%) create mode 100644 docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md rename docs/{how-openms-works => }/openms-applications-and-tools/visualize-with-openms.md (100%) 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 (100%) create mode 100644 docs/run-workflows-with-openms-tools/openms-in-knime.md create mode 100644 docs/run-workflows-with-openms-tools/openms-in-nextflow.md create mode 100644 docs/tutorials-and-quick-start-guides/quick-start-guides.md create mode 100644 docs/tutorials-and-quick-start-guides/tutorials.md delete mode 100644 docs/what-are-topp-tools.md diff --git a/docs/advanced-resources/adding-new-tool-to-topp.md b/docs/contribute-to-openms/adding-new-tool-to-topp.md similarity index 100% rename from docs/advanced-resources/adding-new-tool-to-topp.md rename to docs/contribute-to-openms/adding-new-tool-to-topp.md diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md new file mode 100644 index 00000000..e69de29b 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/developer-guidelines-for-adding-new-dependent-libraries.md b/docs/contribute-to-openms/advanced/developer-guidelines-for-adding-new-dependent-libraries.md similarity index 100% rename from docs/advanced-resources/developer-guidelines-for-adding-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/develop-with-openms/api-reference.md b/docs/develop-with-openms/api-reference.md new file mode 100644 index 00000000..e69de29b 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..e69de29b diff --git a/docs/develop-with-openms/cplusplus.md b/docs/develop-with-openms/cplusplus.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/develop-with-openms/developer-tutorial.md b/docs/develop-with-openms/developer-tutorial.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/advanced-resources/external-code-using-openms.md b/docs/develop-with-openms/link-external-code-to-openms.md similarity index 100% rename from docs/advanced-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/python.md b/docs/develop-with-openms/python.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/dump.md b/docs/dump.md deleted file mode 100644 index 211f84ac..00000000 --- a/docs/dump.md +++ /dev/null @@ -1,13 +0,0 @@ -## Installation on different platforms - -```{tab} GNU/Linux -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Debian-Linux-x86_64.deb -``` - -```{tab} Windows -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-Win64.exe -``` - -```{tab} MacOS -wget https://abibuilder.informatik.uni-tuebingen.de/archive/openms/OpenMSInstaller/release/latest/OpenMS-2.8.0-macOS.dmg -``` diff --git a/docs/how-openms-works/getting-started.md b/docs/how-openms-works/getting-started.md deleted file mode 100644 index a2c94dfb..00000000 --- a/docs/how-openms-works/getting-started.md +++ /dev/null @@ -1,31 +0,0 @@ -Getting Started -=============== - -The following section is designed to get you up and running using OpenMS. - -# Installation Guides - -```{toctree} -:maxdepth: 1 - -installations/installation-on-gnu-linux.md -installations/installation-on-macos.md -installations/installation-on-windows.md -``` - -# OpenMS Applications and Tools - -```{toctree} -:maxdepth: 1 - -openms-applications-and-tools/openms-applications.md -openms-applications-and-tools/topp-tools.md -openms-applications-and-tools/introduction-to-topp.md -openms-applications-and-tools/key-concepts.md -openms-applicatons-and-tools/types-of-topp-tools.md -openms-applicatons-and-tools/utils-tools.md -openms-applications-and-tools/introduction-to-utils.md -openms-applications-and-tools/key-concepts-utils.md -openms-applications-and-tools/command-line-interface.md -openms-applications-and-tools/visualize-with-openms.md -``` diff --git a/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md b/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md deleted file mode 100644 index a5281dc2..00000000 --- a/docs/how-openms-works/openms-applications-and-tools/command-line-interface.md +++ /dev/null @@ -1,2 +0,0 @@ -Command Line Interface -====================== diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md b/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md deleted file mode 100644 index 5859d230..00000000 --- a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/graphical-tools.md +++ /dev/null @@ -1,2 +0,0 @@ -Graphical Tools -=============== diff --git a/docs/index.rst b/docs/index.rst index cd1be200..c4e139a7 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -44,34 +44,56 @@ Contents introduction/about-open-ms.md introduction/background.md - introduction/using-openms.md + introduction/how-openms-works.md .. toctree:: :maxdepth: 2 - :caption: How OpenMS Works + :caption: Getting Started - how-openms-works/getting-started + installations/installation-on-gnu-linux.md + installations/installation-on-macos.md + installations/installation-on-windows.md .. toctree:: :maxdepth: 2 :caption: OpenMS Applications and Tools - graphical-topp-tools/ini-file-editor.md - graphical-topp-tools/toppview.md - graphical-topp-tools/swathwizard.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-applicatons-and-tools/visualize-with-openms.md + +.. toctree:: + :maxdepth: 2 + :caption: Run Workflows with OpenMS Tools + + run-workflows-with-openms-tools/openms-in-knime.md + run-workflows-with-openms-tools/openms-in-nextflow.md + run-workflows-with-openms-tools/openms-galaxy.md + +.. toctree:: + :maxdepth: 2 + :caption: Tutorials and Quick Start Guides + tutorials-and-quick-start-guides/tutorials.md + tutorials-and-quick-start-guides/quick-start-guides.md .. toctree:: :maxdepth: 2 :caption: Develop with OpenMS - advanced-resources/external-code-using-openms.md - advanced-resources/custom-compilation.md + develop-with-openms/cplusplus.md + develop-with-openms/python.md + develop-with-openms/openms-core-library.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: Contribute to OpenMS - guides/contributors-quickstart-guide.md additional-resources/openms-git-workflow.md additional-resources/write-and-label-github-issues.md advanced-resources/adding-new-tool-to-topp.md @@ -79,21 +101,6 @@ Contents advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md advanced-resources/build-custom-openms-knime-package.md -.. toctree:: 2 - :maxdepth: 2 - :caption: Feedback and Contact - - additional-resources/reporting-bugs-and-issues.md - contact-us.md - -.. toctree:: - :maxdepth: 2 - :caption: Frequently Asked Questions - :titlesonly: - - faqs/developer-faq.md - faqs/contributor-faq.md - .. toctree:: :maxdepth: 2 @@ -105,9 +112,10 @@ Contents :maxdepth: 2 :caption: Quick Reference - faqs/contributor-faq.md - faqs/developer-faq.md - glossary.md + 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/how-openms-works/installations/installation-on-gnu-linux.md b/docs/installations/installation-on-gnu-linux.md similarity index 100% rename from docs/how-openms-works/installations/installation-on-gnu-linux.md rename to docs/installations/installation-on-gnu-linux.md diff --git a/docs/how-openms-works/installations/installation-on-macos.md b/docs/installations/installation-on-macos.md similarity index 100% rename from docs/how-openms-works/installations/installation-on-macos.md rename to docs/installations/installation-on-macos.md diff --git a/docs/how-openms-works/installations/installation-on-windows.md b/docs/installations/installation-on-windows.md similarity index 100% rename from docs/how-openms-works/installations/installation-on-windows.md rename to docs/installations/installation-on-windows.md 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/using-openms.md b/docs/introduction/how-openms-works.md similarity index 98% rename from docs/introduction/using-openms.md rename to docs/introduction/how-openms-works.md index 0f040c24..0fc18ea2 100644 --- a/docs/introduction/using-openms.md +++ b/docs/introduction/how-openms-works.md @@ -1,5 +1,5 @@ -Using OpenMS -============ +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. diff --git a/docs/list-of-topp-tools.md b/docs/list-of-topp-tools.md deleted file mode 100644 index 2a13d504..00000000 --- a/docs/list-of-topp-tools.md +++ /dev/null @@ -1,36 +0,0 @@ -List of TOPP and UTILS Tools -================== - -The following TOPP tools are available: - -- **File conversion** - - OpenMS file handling tools can be used to convert files into a supported format. -- **File handling** -- **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** -- **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. - -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 website](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/UTILS_documentation.html). diff --git a/docs/apply-topp-tools-using-command-line-interface.md b/docs/openms-applications-and-tools/command-line-interface.md similarity index 90% rename from docs/apply-topp-tools-using-command-line-interface.md rename to docs/openms-applications-and-tools/command-line-interface.md index 7ca44e2e..2969b3f5 100644 --- a/docs/apply-topp-tools-using-command-line-interface.md +++ b/docs/openms-applications-and-tools/command-line-interface.md @@ -1,10 +1,8 @@ -Apply TOPP tools using the Command Line Interface -================================================== +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 call construction - 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` @@ -37,4 +35,4 @@ Many (but not all) command line calls will have the following structure: 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) +![break down of example command line call](../images/topp/command-line-call.png) diff --git a/docs/how-openms-works/openms-applications-and-tools/openms-applications.md b/docs/openms-applications-and-tools/openms-applications.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/openms-applications.md rename to docs/openms-applications-and-tools/openms-applications.md diff --git a/docs/how-openms-works/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/topp-tools.md rename to docs/openms-applications-and-tools/topp-tools.md diff --git a/docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md b/docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/introduction-to-topp.md rename to docs/openms-applications-and-tools/topp-tools/introduction-to-topp.md diff --git a/docs/how-openms-works/openms-applications-and-tools/key-concepts.md b/docs/openms-applications-and-tools/topp-tools/key-concepts.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/key-concepts.md rename to docs/openms-applications-and-tools/topp-tools/key-concepts.md diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/file-handling.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/file-handling.md diff --git a/docs/apply-topp-tools-using-graphical-applications.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md similarity index 92% rename from docs/apply-topp-tools-using-graphical-applications.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md index eb220352..eeb1dd78 100644 --- a/docs/apply-topp-tools-using-graphical-applications.md +++ b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/graphical-tools.md @@ -1,5 +1,5 @@ -Apply TOPP tools using Graphical Applications -============================================= +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) diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/map-alignment.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/map-alignment.md diff --git a/docs/how-openms-works/openms-applications-and-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 similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/protein-and-peptide-identification.md diff --git a/docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/quantitation.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/quantitation.md diff --git a/docs/how-openms-works/openms-applications-and-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 similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md rename to docs/openms-applications-and-tools/topp-tools/types-of-topp-tools/signal-processing-and-preprocessing.md diff --git a/docs/how-openms-works/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/utils-tools.md rename to docs/openms-applications-and-tools/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/how-openms-works/openms-applications-and-tools/key-concepts-utils.md b/docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/key-concepts-utils.md rename to docs/openms-applications-and-tools/utils-tools/key-concepts-utils.md 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..e69de29b diff --git a/docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md b/docs/openms-applications-and-tools/visualize-with-openms.md similarity index 100% rename from docs/how-openms-works/openms-applications-and-tools/visualize-with-openms.md rename to docs/openms-applications-and-tools/visualize-with-openms.md 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 100% rename from docs/glossary.md rename to docs/quick-reference/glossary.md 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..e69de29b 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..e69de29b diff --git a/docs/tutorials-and-quick-start-guides/quick-start-guides.md b/docs/tutorials-and-quick-start-guides/quick-start-guides.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/tutorials-and-quick-start-guides/tutorials.md b/docs/tutorials-and-quick-start-guides/tutorials.md new file mode 100644 index 00000000..e69de29b diff --git a/docs/what-are-topp-tools.md b/docs/what-are-topp-tools.md deleted file mode 100644 index 249aa031..00000000 --- a/docs/what-are-topp-tools.md +++ /dev/null @@ -1,6 +0,0 @@ -What are TOPP tools -=================== - -OpenMS provides a vast array of tools called TOPP tools that automate typical processing tasks. They are referred to as TOPP tools and can be either: -- [Executed from the command line](apply-topp-tools-using-command-line-interface.md) or -- [Applied using graphical applications](apply-topp-tools-using-graphical-applications.md). From 0c714f0c7bf6f5b246176a8bf09a3eb2373a9268 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 13:46:52 +0930 Subject: [PATCH 33/56] fix top layer --- docs/contribute-to-openms/advanced.md | 2 ++ .../write-and-label-github-issues.md | 0 docs/develop-with-openms/api-reference.md | 2 ++ .../build-openms-from-source.md | 2 ++ docs/develop-with-openms/cplusplus.md | 2 ++ docs/develop-with-openms/developer-tutorial.md | 2 ++ docs/develop-with-openms/python.md | 2 ++ docs/index.rst | 16 +++++++--------- .../openms-in-knime.md | 2 ++ .../openms-in-nextflow.md | 2 ++ .../openms-on-galaxy.md | 2 ++ .../quick-start-guides.md | 2 ++ .../tutorials.md | 2 ++ 13 files changed, 29 insertions(+), 9 deletions(-) rename docs/{additional-resources => contribute-to-openms}/write-and-label-github-issues.md (100%) create mode 100644 docs/run-workflows-with-openms-tools/openms-on-galaxy.md diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md index e69de29b..16e8d5a9 100644 --- a/docs/contribute-to-openms/advanced.md +++ b/docs/contribute-to-openms/advanced.md @@ -0,0 +1,2 @@ +Advanced +======== 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 index e69de29b..bcb43b41 100644 --- a/docs/develop-with-openms/api-reference.md +++ 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 index e69de29b..83b89946 100644 --- a/docs/develop-with-openms/build-openms-from-source.md +++ 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/cplusplus.md b/docs/develop-with-openms/cplusplus.md index e69de29b..dfe096bf 100644 --- a/docs/develop-with-openms/cplusplus.md +++ b/docs/develop-with-openms/cplusplus.md @@ -0,0 +1,2 @@ +C++ +=== diff --git a/docs/develop-with-openms/developer-tutorial.md b/docs/develop-with-openms/developer-tutorial.md index e69de29b..df47ade2 100644 --- a/docs/develop-with-openms/developer-tutorial.md +++ b/docs/develop-with-openms/developer-tutorial.md @@ -0,0 +1,2 @@ +Developer Tutorial +================== diff --git a/docs/develop-with-openms/python.md b/docs/develop-with-openms/python.md index e69de29b..d80a76dd 100644 --- a/docs/develop-with-openms/python.md +++ b/docs/develop-with-openms/python.md @@ -0,0 +1,2 @@ +Python +====== diff --git a/docs/index.rst b/docs/index.rst index c4e139a7..7b5278b0 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -62,7 +62,7 @@ Contents openms-applications-and-tools/topp-tools.md openms-applications-and-tools/utils-tools.md openms-applications-and-tools/command-line-interface.md - openms-applicatons-and-tools/visualize-with-openms.md + openms-applications-and-tools/visualize-with-openms.md .. toctree:: :maxdepth: 2 @@ -70,7 +70,7 @@ Contents run-workflows-with-openms-tools/openms-in-knime.md run-workflows-with-openms-tools/openms-in-nextflow.md - run-workflows-with-openms-tools/openms-galaxy.md + run-workflows-with-openms-tools/openms-on-galaxy.md .. toctree:: :maxdepth: 2 @@ -94,13 +94,11 @@ Contents :maxdepth: 2 :caption: Contribute to OpenMS - additional-resources/openms-git-workflow.md - additional-resources/write-and-label-github-issues.md - advanced-resources/adding-new-tool-to-topp.md - additional-resources/pull-request-checklist.md - advanced-resources/developer-guidelines-for-adding-new-dependent-libraries.md - advanced-resources/build-custom-openms-knime-package.md - + 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 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 e69de29b..bd4294e9 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-knime.md +++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md @@ -0,0 +1,2 @@ +OpenMS in KNIME +=============== 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 e69de29b..21971ad0 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md +++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md @@ -0,0 +1,2 @@ +OpenMS in Nextflow +================== 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..1e43cec4 --- /dev/null +++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md @@ -0,0 +1,2 @@ +OpenMS on Galaxy +================ diff --git a/docs/tutorials-and-quick-start-guides/quick-start-guides.md b/docs/tutorials-and-quick-start-guides/quick-start-guides.md index e69de29b..abdd1531 100644 --- a/docs/tutorials-and-quick-start-guides/quick-start-guides.md +++ b/docs/tutorials-and-quick-start-guides/quick-start-guides.md @@ -0,0 +1,2 @@ +Quick Start Guides +================== diff --git a/docs/tutorials-and-quick-start-guides/tutorials.md b/docs/tutorials-and-quick-start-guides/tutorials.md index e69de29b..0c7e28c3 100644 --- a/docs/tutorials-and-quick-start-guides/tutorials.md +++ b/docs/tutorials-and-quick-start-guides/tutorials.md @@ -0,0 +1,2 @@ +Tutorials +========= From b9a62e6028bc11a357c68525423877e5c2dab000 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:10:29 +0930 Subject: [PATCH 34/56] restructured files and updated openms applications and tools section --- .../advanced}/custom-compilation.md | 0 docs/openms-applications-and-tools/topp-tools.md | 8 ++++++++ .../topp-tools/types-of-topp-tools.md | 2 -- docs/openms-applications-and-tools/utils-tools.md | 9 +++++++++ .../guides/contributors-quickstart-guide.md | 0 .../guides/user-guides/user-quickstart-guide.md | 0 6 files changed, 17 insertions(+), 2 deletions(-) rename docs/{advanced-resources => contribute-to-openms/advanced}/custom-compilation.md (100%) rename docs/{ => tutorials-and-quick-start-guides}/guides/contributors-quickstart-guide.md (100%) rename docs/{ => tutorials-and-quick-start-guides}/guides/user-guides/user-quickstart-guide.md (100%) 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/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index baaf9d29..30c696b4 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -1,2 +1,10 @@ TOPP Tools ========== + +```{toctree} +:maxdepth: 1 + +openms-applicatons-and-tools/topp-tools/introduction-to-topp.md +openms-applicatons-and-tools/topp-tools/key-concepts.md +openms-applicatons-and-tools/topp-tools/types-of-topp-tools.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 6b367050..511861f5 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 @@ -13,6 +13,4 @@ openms-applications-and-tools/types-of-topp-tools/quanitation.md openms-applications-and-tools/types-of-topp-tools/map-alignment.md openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md - - ``` diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index 8abff2cd..d0e275f9 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -1,2 +1,11 @@ Utils Tools =========== + + +```{toctree} +:maxdepth: 1 + +openms-applicatons-and-tools/utils-tools/introduction-to-utils.md +openms-applicatons-and-tools/utils-tools/key-concepts-utils.md +openms-applicatons-and-tools/utils-tools/types-of-utils-tools.md +``` diff --git a/docs/guides/contributors-quickstart-guide.md b/docs/tutorials-and-quick-start-guides/guides/contributors-quickstart-guide.md similarity index 100% rename from docs/guides/contributors-quickstart-guide.md rename to docs/tutorials-and-quick-start-guides/guides/contributors-quickstart-guide.md diff --git a/docs/guides/user-guides/user-quickstart-guide.md b/docs/tutorials-and-quick-start-guides/guides/user-guides/user-quickstart-guide.md similarity index 100% rename from docs/guides/user-guides/user-quickstart-guide.md rename to docs/tutorials-and-quick-start-guides/guides/user-guides/user-quickstart-guide.md From e871f1d6f8ea72d69d16111c7d011177ea1ea586 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:24:07 +0930 Subject: [PATCH 35/56] fixed second layer run-workflows-with-openms-tools --- docs/openms-applications-and-tools/topp-tools.md | 6 +++--- docs/openms-applications-and-tools/utils-tools.md | 6 +++--- docs/run-workflows-with-openms-tools/openms-in-knime.md | 8 ++++++++ .../openms-in-knime/getting-started.md | 2 ++ .../openms-in-knime/installation.md | 2 ++ .../openms-in-knime/workflows.md | 2 ++ .../run-workflows-with-openms-tools/openms-in-nextflow.md | 8 ++++++++ .../openms-in-nextflow/getting-started.md | 2 ++ .../openms-in-nextflow/installation.md | 2 ++ .../openms-in-nextflow/workflows.md | 2 ++ docs/run-workflows-with-openms-tools/openms-on-galaxy.md | 8 ++++++++ .../openms-on-galaxy/getting-started.md | 2 ++ .../openms-on-galaxy/installation.md | 2 ++ .../openms-on-galaxy/workflows.md | 2 ++ 14 files changed, 48 insertions(+), 6 deletions(-) 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/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/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 diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index 30c696b4..c5c75a27 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -4,7 +4,7 @@ TOPP Tools ```{toctree} :maxdepth: 1 -openms-applicatons-and-tools/topp-tools/introduction-to-topp.md -openms-applicatons-and-tools/topp-tools/key-concepts.md -openms-applicatons-and-tools/topp-tools/types-of-topp-tools.md +openms-applications-and-tools/topp-tools/introduction-to-topp.md +openms-applications-and-tools/topp-tools/key-concepts.md +openms-applications-and-tools/topp-tools/types-of-topp-tools.md ``` diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index d0e275f9..8f4006b0 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -5,7 +5,7 @@ Utils Tools ```{toctree} :maxdepth: 1 -openms-applicatons-and-tools/utils-tools/introduction-to-utils.md -openms-applicatons-and-tools/utils-tools/key-concepts-utils.md -openms-applicatons-and-tools/utils-tools/types-of-utils-tools.md +openms-applications-and-tools/utils-tools/introduction-to-utils.md +openms-applications-and-tools/utils-tools/key-concepts-utils.md +openms-applications-and-tools/utils-tools/types-of-utils-tools.md ``` 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 bd4294e9..d9697168 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-knime.md +++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md @@ -1,2 +1,10 @@ OpenMS in KNIME =============== + +```{toctree} +:maxdepth: 1 + +run-workflows-with-openms-tools/openms-in-knime/getting-started.md +run-workflows-with-openms-tools/openms-in-knime/installation.md +run-workflows-with-openms-tools/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 index 21971ad0..75c223e3 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md +++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md @@ -1,2 +1,10 @@ OpenMS in Nextflow ================== + +```{toctree} +:maxdepth: 1 + +run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md +run-workflows-with-openms-tools/openms-in-nextflow/installation.md +run-workflows-with-openms-tools/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 index 1e43cec4..a87b96f3 100644 --- a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md +++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md @@ -1,2 +1,10 @@ OpenMS on Galaxy ================ + +```{toctree} +:maxdepth: 1 + +run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md +run-workflows-with-openms-tools/openms-on-galaxy/installation.md +run-workflows-with-openms-tools/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 +========= From a009f87d382ed3936e7e7617359cd8080d999e99 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:31:25 +0930 Subject: [PATCH 36/56] trying to fix second layer of toc --- docs/openms-applications-and-tools/topp-tools.md | 2 +- .../topp-tools/introduction-to-topp.md | 4 ++++ docs/openms-applications-and-tools/utils-tools.md | 3 +-- 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index c5c75a27..238c0c41 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -2,7 +2,7 @@ TOPP Tools ========== ```{toctree} -:maxdepth: 1 + :maxdepth: 2 openms-applications-and-tools/topp-tools/introduction-to-topp.md openms-applications-and-tools/topp-tools/key-concepts.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 860c5f71..c4217c7b 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 @@ -1,2 +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/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index 8f4006b0..7c215832 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -1,9 +1,8 @@ Utils Tools =========== - ```{toctree} -:maxdepth: 1 + :maxdepth: 2 openms-applications-and-tools/utils-tools/introduction-to-utils.md openms-applications-and-tools/utils-tools/key-concepts-utils.md From 1beb54b3c7c6dc439b58329c81c9acd0939aa52e Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:33:29 +0930 Subject: [PATCH 37/56] trying to fix second layer of toc --- docs/openms-applications-and-tools/topp-tools.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index 238c0c41..3c2fa4a1 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -1,6 +1,8 @@ TOPP Tools ========== +The following sections introduce TOPP, some general concepts and more specific information regarding each tool. + ```{toctree} :maxdepth: 2 From f0dba3f241be96a524773793ec38c213081bd427 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:43:48 +0930 Subject: [PATCH 38/56] experimenting with second layer --- docs/openms-applications-and-tools/topp-tools.md | 2 +- docs/openms-applications-and-tools/utils-tools.md | 2 +- .../openms-in-knime.md | 14 ++++++++++++++ 3 files changed, 16 insertions(+), 2 deletions(-) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index 3c2fa4a1..b6528873 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -4,7 +4,7 @@ TOPP Tools The following sections introduce TOPP, some general concepts and more specific information regarding each tool. ```{toctree} - :maxdepth: 2 + :maxdepth: 1 openms-applications-and-tools/topp-tools/introduction-to-topp.md openms-applications-and-tools/topp-tools/key-concepts.md diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index 7c215832..f80c3690 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -2,7 +2,7 @@ Utils Tools =========== ```{toctree} - :maxdepth: 2 + :maxdepth: 1 openms-applications-and-tools/utils-tools/introduction-to-utils.md openms-applications-and-tools/utils-tools/key-concepts-utils.md 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 d9697168..4e2a42f7 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 +1,24 @@ OpenMS in KNIME =============== +# Getting Started + ```{toctree} :maxdepth: 1 run-workflows-with-openms-tools/openms-in-knime/getting-started.md +``` + +# Installation + +```{toctree} +:maxdepth: 1 run-workflows-with-openms-tools/openms-in-knime/installation.md +``` + +# Workflows + +```{toctree} +:maxdepth: 1 run-workflows-with-openms-tools/openms-in-knime/workflows.md ``` From 65165a3a11725403a85d35b35f162a734800a2e4 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 14:52:38 +0930 Subject: [PATCH 39/56] experimenting with second layer --- .../openms-in-knime.md | 15 +-------------- 1 file changed, 1 insertion(+), 14 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 4e2a42f7..7b7d2cfb 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-knime.md +++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md @@ -1,24 +1,11 @@ OpenMS in KNIME =============== -# Getting Started - ```{toctree} :maxdepth: 1 +:caption: Getting Started run-workflows-with-openms-tools/openms-in-knime/getting-started.md -``` - -# Installation - -```{toctree} -:maxdepth: 1 run-workflows-with-openms-tools/openms-in-knime/installation.md -``` - -# Workflows - -```{toctree} -:maxdepth: 1 run-workflows-with-openms-tools/openms-in-knime/workflows.md ``` From db9ed091c0b565f98d01168bb120f1bbc74e618f Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 15:08:16 +0930 Subject: [PATCH 40/56] experimenting with second layer --- 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 7b7d2cfb..d9697168 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-knime.md +++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md @@ -3,7 +3,6 @@ OpenMS in KNIME ```{toctree} :maxdepth: 1 -:caption: Getting Started run-workflows-with-openms-tools/openms-in-knime/getting-started.md run-workflows-with-openms-tools/openms-in-knime/installation.md From e74295d50b9e7c6fe788cd1a97b3e6e793331456 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 18:41:20 +0930 Subject: [PATCH 41/56] experimenting with second layer --- docs/openms-applications-and-tools/topp-tools.md | 3 ++- docs/openms-applications-and-tools/utils-tools.md | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index b6528873..be244c73 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -3,8 +3,9 @@ TOPP Tools The following sections introduce TOPP, some general concepts and more specific information regarding each tool. +# Introduction ```{toctree} - :maxdepth: 1 +:maxdepth: 1 openms-applications-and-tools/topp-tools/introduction-to-topp.md openms-applications-and-tools/topp-tools/key-concepts.md diff --git a/docs/openms-applications-and-tools/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index f80c3690..2bc0a482 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -2,7 +2,7 @@ Utils Tools =========== ```{toctree} - :maxdepth: 1 +:maxdepth: 1 openms-applications-and-tools/utils-tools/introduction-to-utils.md openms-applications-and-tools/utils-tools/key-concepts-utils.md From 8177d90e8702abb0ff58c51e0d0de5189e965acf Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 18:49:19 +0930 Subject: [PATCH 42/56] experimenting with second layer --- docs/openms-applications-and-tools/topp-tools.md | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index be244c73..12e74603 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -3,11 +3,10 @@ TOPP Tools The following sections introduce TOPP, some general concepts and more specific information regarding each tool. -# Introduction ```{toctree} :maxdepth: 1 -openms-applications-and-tools/topp-tools/introduction-to-topp.md -openms-applications-and-tools/topp-tools/key-concepts.md -openms-applications-and-tools/topp-tools/types-of-topp-tools.md +introduction-to-topp-tools.md +key-concepts.md +types-of-topp-tools.md ``` From 005c11cb18308598dfc5b91540373ce92b83264e Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 18:58:47 +0930 Subject: [PATCH 43/56] experimenting with second layer --- docs/openms-applications-and-tools/topp-tools.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index 12e74603..c5fe26f6 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -6,7 +6,8 @@ The following sections introduce TOPP, some general concepts and more specific i ```{toctree} :maxdepth: 1 -introduction-to-topp-tools.md -key-concepts.md -types-of-topp-tools.md +topp-tools/introduction-to-topp-tools.md +topp-tools/key-concepts.md +topp-tools/types-of-topp-tools.md + ``` From 15344c0d3a1e69b77ae7b89e667944e19265f058 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 19:12:07 +0930 Subject: [PATCH 44/56] experimenting with second layer --- docs/openms-applications-and-tools/topp-tools.md | 2 +- .../topp-tools/types-of-topp-tools.md | 12 ++++++------ docs/openms-applications-and-tools/utils-tools.md | 6 +++--- .../openms-in-knime.md | 6 +++--- .../openms-in-nextflow.md | 6 +++--- .../openms-on-galaxy.md | 6 +++--- .../{user-guides => }/user-quickstart-guide.md | 0 .../quick-start-guides.md | 7 +++++++ 8 files changed, 26 insertions(+), 19 deletions(-) rename docs/tutorials-and-quick-start-guides/guides/{user-guides => }/user-quickstart-guide.md (100%) diff --git a/docs/openms-applications-and-tools/topp-tools.md b/docs/openms-applications-and-tools/topp-tools.md index c5fe26f6..49596b8d 100644 --- a/docs/openms-applications-and-tools/topp-tools.md +++ b/docs/openms-applications-and-tools/topp-tools.md @@ -6,7 +6,7 @@ The following sections introduce TOPP, some general concepts and more specific i ```{toctree} :maxdepth: 1 -topp-tools/introduction-to-topp-tools.md +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/types-of-topp-tools.md b/docs/openms-applications-and-tools/topp-tools/types-of-topp-tools.md index 511861f5..04e6790a 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 @@ -6,11 +6,11 @@ The following tools are offered: ```{toctree} :maxdepth: 1 -openms-applications-and-tools/types-of-topp-tools/graphical-tools.md -openms-applications-and-tools/types-of-topp-tools/file-handling.md -openms-applications-and-tools/types-of-topp-tools/signal-processing-and-preprocessing.md -openms-applications-and-tools/types-of-topp-tools/quanitation.md -openms-applications-and-tools/types-of-topp-tools/map-alignment.md -openms-applications-and-tools/types-of-topp-tools/protein-and-peptide-identification.md +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/quanitation.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/utils-tools.md b/docs/openms-applications-and-tools/utils-tools.md index 2bc0a482..4bd48f03 100644 --- a/docs/openms-applications-and-tools/utils-tools.md +++ b/docs/openms-applications-and-tools/utils-tools.md @@ -4,7 +4,7 @@ Utils Tools ```{toctree} :maxdepth: 1 -openms-applications-and-tools/utils-tools/introduction-to-utils.md -openms-applications-and-tools/utils-tools/key-concepts-utils.md -openms-applications-and-tools/utils-tools/types-of-utils-tools.md +utils-tools/introduction-to-utils.md +utils-tools/key-concepts-utils.md +utils-tools/types-of-utils-tools.md ``` 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 d9697168..b653f42c 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-knime.md +++ b/docs/run-workflows-with-openms-tools/openms-in-knime.md @@ -4,7 +4,7 @@ OpenMS in KNIME ```{toctree} :maxdepth: 1 -run-workflows-with-openms-tools/openms-in-knime/getting-started.md -run-workflows-with-openms-tools/openms-in-knime/installation.md -run-workflows-with-openms-tools/openms-in-knime/workflows.md +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-nextflow.md b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md index 75c223e3..960e423e 100644 --- a/docs/run-workflows-with-openms-tools/openms-in-nextflow.md +++ b/docs/run-workflows-with-openms-tools/openms-in-nextflow.md @@ -4,7 +4,7 @@ OpenMS in Nextflow ```{toctree} :maxdepth: 1 -run-workflows-with-openms-tools/openms-in-nextflow/getting-started.md -run-workflows-with-openms-tools/openms-in-nextflow/installation.md -run-workflows-with-openms-tools/openms-in-nextflow/workflows.md +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-on-galaxy.md b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md index a87b96f3..1323acd3 100644 --- a/docs/run-workflows-with-openms-tools/openms-on-galaxy.md +++ b/docs/run-workflows-with-openms-tools/openms-on-galaxy.md @@ -4,7 +4,7 @@ OpenMS on Galaxy ```{toctree} :maxdepth: 1 -run-workflows-with-openms-tools/openms-on-galaxy/getting-started.md -run-workflows-with-openms-tools/openms-on-galaxy/installation.md -run-workflows-with-openms-tools/openms-on-galaxy/workflows.md +openms-on-galaxy/getting-started.md +openms-on-galaxy/installation.md +openms-on-galaxy/workflows.md ``` diff --git a/docs/tutorials-and-quick-start-guides/guides/user-guides/user-quickstart-guide.md b/docs/tutorials-and-quick-start-guides/guides/user-quickstart-guide.md similarity index 100% rename from docs/tutorials-and-quick-start-guides/guides/user-guides/user-quickstart-guide.md rename to docs/tutorials-and-quick-start-guides/guides/user-quickstart-guide.md diff --git a/docs/tutorials-and-quick-start-guides/quick-start-guides.md b/docs/tutorials-and-quick-start-guides/quick-start-guides.md index abdd1531..c78f5c6b 100644 --- a/docs/tutorials-and-quick-start-guides/quick-start-guides.md +++ b/docs/tutorials-and-quick-start-guides/quick-start-guides.md @@ -1,2 +1,9 @@ Quick Start Guides ================== + +```{toctree} +:maxdepth: 1 + +guides/contributors-quickstart-guide.md +guides/user-quickstart-guide.md +``` From e5c5f32695355ded422505f51d59cc1d8a7eb8f9 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 19:26:49 +0930 Subject: [PATCH 45/56] edited glossary and made a few structural changes --- docs/index.rst | 4 ++-- .../topp-tools/types-of-topp-tools.md | 2 +- .../utils-tools/types-of-utils-tools.md | 2 ++ docs/quick-reference/glossary.md | 4 ++-- .../guides/contributors-quickstart-guide.md | 0 .../guides/user-quickstart-guide.md | 0 .../quickstart-guides.md} | 0 .../tutorials.md | 0 8 files changed, 7 insertions(+), 5 deletions(-) rename docs/{tutorials-and-quick-start-guides => tutorials-and-quickstart-guides}/guides/contributors-quickstart-guide.md (100%) rename docs/{tutorials-and-quick-start-guides => tutorials-and-quickstart-guides}/guides/user-quickstart-guide.md (100%) rename docs/{tutorials-and-quick-start-guides/quick-start-guides.md => tutorials-and-quickstart-guides/quickstart-guides.md} (100%) rename docs/{tutorials-and-quick-start-guides => tutorials-and-quickstart-guides}/tutorials.md (100%) diff --git a/docs/index.rst b/docs/index.rst index 7b5278b0..7f6c23bd 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -75,8 +75,8 @@ Contents .. toctree:: :maxdepth: 2 :caption: Tutorials and Quick Start Guides - tutorials-and-quick-start-guides/tutorials.md - tutorials-and-quick-start-guides/quick-start-guides.md + tutorials-and-quickstart-guides/tutorials.md + tutorials-and-quickstart-guides/quickstart-guides.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 04e6790a..806172a9 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 @@ -9,7 +9,7 @@ The following tools are offered: 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/quanitation.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/utils-tools/types-of-utils-tools.md b/docs/openms-applications-and-tools/utils-tools/types-of-utils-tools.md index e69de29b..8edf00ba 100644 --- 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 @@ -0,0 +1,2 @@ +Types of UTILS Tools +==================== diff --git a/docs/quick-reference/glossary.md b/docs/quick-reference/glossary.md index d95abc53..cabd225c 100644 --- a/docs/quick-reference/glossary.md +++ b/docs/quick-reference/glossary.md @@ -3,7 +3,7 @@ OpenMS Glossary A glossary of common terms used throughout OpenMS documentation. -:::{glossary} +```{glossary} :sorted: LC-MS @@ -151,4 +151,4 @@ TOPPAS 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/tutorials-and-quick-start-guides/guides/contributors-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md similarity index 100% rename from docs/tutorials-and-quick-start-guides/guides/contributors-quickstart-guide.md rename to docs/tutorials-and-quickstart-guides/guides/contributors-quickstart-guide.md diff --git a/docs/tutorials-and-quick-start-guides/guides/user-quickstart-guide.md b/docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md similarity index 100% rename from docs/tutorials-and-quick-start-guides/guides/user-quickstart-guide.md rename to docs/tutorials-and-quickstart-guides/guides/user-quickstart-guide.md diff --git a/docs/tutorials-and-quick-start-guides/quick-start-guides.md b/docs/tutorials-and-quickstart-guides/quickstart-guides.md similarity index 100% rename from docs/tutorials-and-quick-start-guides/quick-start-guides.md rename to docs/tutorials-and-quickstart-guides/quickstart-guides.md diff --git a/docs/tutorials-and-quick-start-guides/tutorials.md b/docs/tutorials-and-quickstart-guides/tutorials.md similarity index 100% rename from docs/tutorials-and-quick-start-guides/tutorials.md rename to docs/tutorials-and-quickstart-guides/tutorials.md From 22346677f7b174a4f930ac16e09f590f82975222 Mon Sep 17 00:00:00 2001 From: greengypsy Date: Sat, 25 Jun 2022 20:04:16 +0930 Subject: [PATCH 46/56] added gif to tutorial as a trial --- docs/contribute-to-openms/advanced.md | 8 +++ .../openms-core-library.md | 2 + .../tutorials/knime/add-node-to-workspace.gif | Bin 0 -> 316162 bytes .../openms-applications.md | 19 ++++++ .../topp-tools/key-concepts.md | 44 +++++++++++++ .../types-of-topp-tools/file-handling.md | 59 ++++++++++++++++++ .../types-of-topp-tools/map-alignment.md | 19 ++++++ .../utils-tools/types-of-utils-tools.md | 15 +++++ .../tutorials.md | 21 +++++++ 9 files changed, 187 insertions(+) create mode 100644 docs/develop-with-openms/openms-core-library.md create mode 100644 docs/images/tutorials/knime/add-node-to-workspace.gif diff --git a/docs/contribute-to-openms/advanced.md b/docs/contribute-to-openms/advanced.md index 16e8d5a9..58552ada 100644 --- a/docs/contribute-to-openms/advanced.md +++ b/docs/contribute-to-openms/advanced.md @@ -1,2 +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 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