Qc anomaly

DESCRIPTION

@@ -27,7 +27,7 @@ Imports:
     survival,
     utils,
     Rcpp,
-    ggplot2,
+    ggplot2 (>= 3.4.0),
     ggrepel,
     gplots,
     plotly,

NAMESPACE

@@ -17,6 +17,7 @@ export(MSstatsNormalize)
 export(MSstatsPrepareForDataProcess)
 export(MSstatsPrepareForGroupComparison)
 export(MSstatsPrepareForSummarization)
+export(MSstatsQualityMetricsPlot)
 export(MSstatsSelectFeatures)
 export(MSstatsSummarizationOutput)
 export(MSstatsSummarizeSingleLinear)

R/plot_quality_metrics.R

@@ -0,0 +1,135 @@
+#' Plot quality metrics from converter output
+#'
+#' Visualizes a quality metric column from the output of MSstats converter
+#' functions against run order for a single protein. Each
+#' PeptideSequence + PrecursorCharge combination is drawn as a distinct
+#' coloured line, mirroring the feature-level view in
+#' \code{\link[MSstats]{dataProcessPlots}}.
+#'
+#' @param input data.frame or data.table returned by an MSstatsConvert
+#'   converter function (e.g. \code{SpectronauttoMSstatsFormat}).
+#' @param metric character, name of the column to plot on the y-axis.
+#'   Defaults to \code{"AnomalyScores"}. Must be a column of \code{input}.
+#' @param which.Protein character, name of the protein to plot. Required.
+#' @param address prefix for the filename used when saving the plot.
+#'   If \code{FALSE} (default), the plot is returned without saving.
+#'   When \code{isPlotly = FALSE} a PDF is saved; when \code{isPlotly = TRUE}
+#'   an HTML file is saved.
+#' @param isPlotly logical. If \code{TRUE} returns an interactive
+#'   \code{\link[plotly]{plotly}} object (and saves as HTML when
+#'   \code{address} is provided). If \code{FALSE} (default) returns a
+#'   \code{\link[ggplot2]{ggplot}} object.
+#'
+#' @return A \code{\link[ggplot2]{ggplot}} object, or a \code{plotly} object
+#'   when \code{isPlotly = TRUE}.
+#'
+#' @details
+#' The x-axis order is determined by the factor levels of the \code{Run}
+#' column. When \code{runOrder} is passed to the converter the \code{Run}
+#' column is automatically set to an ordered factor; otherwise the runs appear
+#' in alphabetical order.
+#'
+#' Metric values are averaged across fragment ions within each
+#' PeptideSequence + PrecursorCharge + Run combination before plotting, so
+#' each precursor contributes exactly one point per run.
+#'
+#' @import ggplot2
+#' @importFrom plotly ggplotly
+#' @importFrom htmltools save_html
+#'
+#' @export
+#'
+#' @examples
+#' \dontrun{
+#' result <- SpectronauttoMSstatsFormat(
+#'   input, calculateAnomalyScores = TRUE,
+#'   anomalyModelFeatures = c("FGShapeQualityScoreMS2", "EGDeltaRT"),
+#'   anomalyModelFeatureTemporal = c("mean_decrease", "dispersion_increase"),
+#'   runOrder = my_run_order
+#' )
+#' MSstatsQualityMetricsPlot(result, which.Protein = "ProteinA")
+#' MSstatsQualityMetricsPlot(result, metric = "EGDeltaRT",
+#'                           which.Protein = "ProteinA", isPlotly = TRUE)
+#' }
+MSstatsQualityMetricsPlot <- function(input, metric = "AnomalyScores",
+                                      which.Protein,
+                                      address = FALSE, isPlotly = FALSE) {
+    if (missing(which.Protein)) {
+        stop("'which.Protein' is required. Please specify a protein name.")
+    }
+
+    input_df <- as.data.frame(input)
+
+    required_cols <- c("ProteinName", "PeptideSequence", "PrecursorCharge", "Run")
+    missing_cols <- setdiff(required_cols, colnames(input_df))
+    if (length(missing_cols) > 0) {
+        stop(paste0(
+            "Required column(s) not found in input: ",
+            paste(missing_cols, collapse = ", ")
+        ))
+    }
+    if (!metric %in% colnames(input_df)) {
+        stop(paste0(
+            "Column '", metric, "' not found in input. ",
+            "Available columns: ", paste(colnames(input_df), collapse = ", ")
+        ))
+    }
+    if (!which.Protein %in% input_df$ProteinName) {
+        stop(paste0("Protein '", which.Protein, "' not found in input."))
+    }
+
+    input_df <- input_df[input_df$ProteinName == which.Protein, ]
+
+    if (!is.factor(input_df$Run)) {
+        input_df$Run <- factor(input_df$Run)
+    }
+
+    input_df$Precursor <- paste(input_df$PeptideSequence,
+                                input_df$PrecursorCharge, sep = "_")
+
+    # Average across fragment ions so each precursor has one value per run
+    plot_df <- aggregate(
+        input_df[[metric]],
+        by  = list(Run = input_df$Run, Precursor = input_df$Precursor),
+        FUN = mean, na.rm = TRUE
+    )
+    colnames(plot_df)[colnames(plot_df) == "x"] <- metric
+
+    # Preserve run factor ordering from the original data
+    plot_df$Run <- factor(plot_df$Run, levels = levels(input_df$Run))
+
+    p <- ggplot(plot_df,
+                aes(x     = .data[["Run"]],
+                    y     = .data[[metric]],
+                    color = .data[["Precursor"]],
+                    group = .data[["Precursor"]])) +
+        geom_line(linewidth = 0.6) +
+        geom_point(size = 1.5) +
+        scale_x_discrete(guide = guide_axis(angle = 45)) +
+        theme_bw() +
+        theme(axis.text.x  = element_text(size = 8),
+              legend.title = element_text(size = 9),
+              legend.text  = element_text(size = 7)) +
+        labs(x        = "Run (temporal order)",
+             y        = metric,
+             title    = paste("Quality Metric:", metric),
+             subtitle = which.Protein,
+             color    = "Peptide_Charge")
+
+    if (isPlotly) {
+        plotly_p <- ggplotly(p)
+        if (!identical(address, FALSE)) {
+            save_html(plotly_p,
+                      file = paste0(address, "QualityMetricsPlot.html"))
+        }
+        return(plotly_p)
+    }
+
+    if (!identical(address, FALSE)) {
+        pdf(paste0(address, "QualityMetricsPlot.pdf"))
+        print(p)
+        dev.off()
+    }
+
+    p
+}