{
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  "Package": "peakPantheR",
  "Title": "Peak Picking and Annotation of High Resolution Experiments",
  "Version": "1.27.0",
  "Date": "2025-09-27",
  "Authors@R": "c(person(\"Arnaud\", \"Wolfer\", email = \"adwolfer@gmail.com\", role = c(\"aut\", \"cre\"), comment = c(ORCID = \"0000-0001-5856-3218\")),\nperson(\"Goncalo\", \"Correia\", email = \"gscorreia89@gmail.com\", role = \"aut\", comment = c(ORCID = \"0000-0001-8271-9294\")),\nperson(\"Jake\", \"Pearce\", email = \"jake.pearce@gmail.com\", role = \"ctb\"),\nperson(\"Caroline\", \"Sands\", email = \"caz119@hotmail.co.uk\", role = \"ctb\"))",
  "Description": "An automated pipeline for the detection, integration and\nreporting of predefined features across a large number of mass\nspectrometry data files. It enables the real time annotation of\nmultiple compounds in a single file, or the parallel annotation\nof multiple compounds in multiple files. A graphical user\ninterface as well as command line functions will assist in\nassessing the quality of annotation and update fitting\nparameters until a satisfactory result is obtained.",
  "biocViews": "MassSpectrometry, Metabolomics, PeakDetection",
  "License": "GPL-3",
  "BugReports": "https://github.com/phenomecentre/peakPantheR/issues/new",
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  "Repository": "https://bioc.r-universe.dev",
  "Date/Publication": "2026-04-28 12:51:00 UTC",
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  "_exports": [
    "acquisitionTime",
    "annotation_diagnostic_multiplot_UI_helper",
    "annotation_fit_summary_UI_helper",
    "annotation_showMethod_UI_helper",
    "annotation_showText_UI_helper",
    "annotationDiagnosticPlots",
    "annotationParamsDiagnostic",
    "annotationTable",
    "cpdID",
    "cpdMetadata",
    "cpdName",
    "dataPoints",
    "EICs",
    "filename",
    "filepath",
    "FIR",
    "initialise_annotation_from_files_UI_helper",
    "isAnnotated",
    "load_annotation_from_file_UI_helper",
    "nbCompounds",
    "nbSamples",
    "outputAnnotationDiagnostic",
    "outputAnnotationFeatureMetadata_UI_helper",
    "outputAnnotationParamsCSV",
    "outputAnnotationResult",
    "outputAnnotationSpectraMetadata_UI_helper",
    "peakFit",
    "peakPantheR_loadAnnotationParamsCSV",
    "peakPantheR_parallelAnnotation",
    "peakPantheR_plotEICFit",
    "peakPantheR_plotPeakwidth",
    "peakPantheR_quickEIC",
    "peakPantheR_ROIStatistics",
    "peakPantheR_singleFileSearch",
    "peakPantheR_start_GUI",
    "peakPantheRAnnotation",
    "peakTables",
    "resetAnnotation",
    "resetFIR",
    "retentionTimeCorrection",
    "ROI",
    "spectra_metadata_colourScheme_UI_helper",
    "spectraMetadata",
    "spectraPaths_and_metadata_UI_helper",
    "TIC",
    "uROI",
    "uROIExist",
    "useFIR",
    "useUROI"
  ],
  "_help": [
    {
      "page": "sub-peakPantheRAnnotation-ANY-ANY-ANY-method",
      "title": "extract parts of peakPantheRAnnotation class",
      "topics": [
        "[,peakPantheRAnnotation,ANY,ANY,ANY-method",
        "[,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "acquisitionTime-peakPantheRAnnotation-method",
      "title": "acquisitionTime accessor returns value as.POSIXct",
      "topics": [
        "acquisitionTime",
        "acquisitionTime,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "annotation_diagnostic_multiplot_UI_helper",
      "title": "UI diagnostic plot helper - single feature multiplot",
      "topics": [
        "annotation_diagnostic_multiplot_UI_helper"
      ]
    },
    {
      "page": "annotation_fit_summary_UI_helper",
      "title": "UI diagnostic table - fit summary",
      "topics": [
        "annotation_fit_summary_UI_helper"
      ]
    },
    {
      "page": "annotation_showMethod_UI_helper",
      "title": "UI show annotation helper - list of properties",
      "topics": [
        "annotation_showMethod_UI_helper"
      ]
    },
    {
      "page": "annotation_showText_UI_helper",
      "title": "UI show annotation helper - UI sidebar string",
      "topics": [
        "annotation_showText_UI_helper"
      ]
    },
    {
      "page": "annotationDiagnosticMultiplot",
      "title": "Generate a multiplot of all diagnostic plots",
      "topics": [
        "annotationDiagnosticMultiplot"
      ]
    },
    {
      "page": "annotationDiagnosticPlots-peakPantheRAnnotation-method",
      "title": "Generate fit diagnostic plots",
      "topics": [
        "annotationDiagnosticPlots",
        "annotationDiagnosticPlots,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "annotationParamsDiagnostic-peakPantheRAnnotation-method",
      "title": "Set uROI and FIR based on annotation results",
      "topics": [
        "annotationParamsDiagnostic",
        "annotationParamsDiagnostic,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "annotationTable-peakPantheRAnnotation-method",
      "title": "annotationTable accessor",
      "topics": [
        "annotationTable",
        "annotationTable,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "cpdID-peakPantheRAnnotation-method",
      "title": "cpdID accessor",
      "topics": [
        "cpdID",
        "cpdID,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "cpdMetadata-peakPantheRAnnotation-method",
      "title": "cpdMetadata accessor",
      "topics": [
        "cpdMetadata",
        "cpdMetadata,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "cpdName-peakPantheRAnnotation-method",
      "title": "cpdName accessor",
      "topics": [
        "cpdName",
        "cpdName,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "dataPoints-peakPantheRAnnotation-method",
      "title": "dataPoints accessor",
      "topics": [
        "dataPoints",
        "dataPoints,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "EICs-peakPantheRAnnotation-method",
      "title": "EICs accessor",
      "topics": [
        "EICs",
        "EICs,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "emgGaussian_guess",
      "title": "Guess function for initial exponentially modified gaussian parameters and bounds",
      "topics": [
        "emgGaussian_guess"
      ]
    },
    {
      "page": "emgGaussian_minpack.lm",
      "title": "Implementation of the Exponentially Modified Gaussian (EMG) peak shape for use with minpack.lm",
      "topics": [
        "emgGaussian_minpack.lm"
      ]
    },
    {
      "page": "emgGaussian_minpack.lm_objectiveFun",
      "title": "Exponentially Modified Gaussian minpack.lm objective function",
      "topics": [
        "emgGaussian_minpack.lm_objectiveFun"
      ]
    },
    {
      "page": "extractSignalRawData",
      "title": "Extract signal in a multiple defined mz rt window from a raw data file",
      "topics": [
        "extractSignalRawData"
      ]
    },
    {
      "page": "filename-peakPantheRAnnotation-method",
      "title": "filename accessor by spliting filepath",
      "topics": [
        "filename",
        "filename,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "filepath-peakPantheRAnnotation-method",
      "title": "filepath accessor",
      "topics": [
        "filepath",
        "filepath,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "findTargetFeatures",
      "title": "Find and integrate target features in each ROI",
      "topics": [
        "findTargetFeatures"
      ]
    },
    {
      "page": "FIR-peakPantheRAnnotation-method",
      "title": "FIR accessor returns targetFeatTable with cpdID, cpdName added",
      "topics": [
        "FIR",
        "FIR,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "fitCurve",
      "title": "Curve fitting using minpack.lm",
      "topics": [
        "fitCurve"
      ]
    },
    {
      "page": "gaussian_cerf",
      "title": "Gaussian Error function",
      "topics": [
        "gaussian_cerf"
      ]
    },
    {
      "page": "gaussian_erf",
      "title": "Gaussian Error function",
      "topics": [
        "gaussian_erf"
      ]
    },
    {
      "page": "generateIonChromatogram",
      "title": "Generate ion chromatogram from raw data points",
      "topics": [
        "generateIonChromatogram"
      ]
    },
    {
      "page": "getAcquisitionDatemzML",
      "title": "Parse acquisition date from a mzML file",
      "topics": [
        "getAcquisitionDatemzML"
      ]
    },
    {
      "page": "getTargetFeatureStatistic",
      "title": "Calculate chromatographic peak properties",
      "topics": [
        "getTargetFeatureStatistic"
      ]
    },
    {
      "page": "initialise_annotation_from_files_UI_helper",
      "title": "UI data import helper - initialise new annotation from files",
      "topics": [
        "initialise_annotation_from_files_UI_helper"
      ]
    },
    {
      "page": "integrateFIR",
      "title": "Integrate fallback integration regions",
      "topics": [
        "integrateFIR"
      ]
    },
    {
      "page": "is.peakPantheR_curveFit",
      "title": "Check if object is of class peakPantheR_curveFit",
      "topics": [
        "is.peakPantheR_curveFit"
      ]
    },
    {
      "page": "isAnnotated-peakPantheRAnnotation-method",
      "title": "isAnnotated accessor",
      "topics": [
        "isAnnotated",
        "isAnnotated,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "load_annotation_from_file_UI_helper",
      "title": "UI data import helper - check loaded annotation",
      "topics": [
        "load_annotation_from_file_UI_helper"
      ]
    },
    {
      "page": "nbCompounds-peakPantheRAnnotation-method",
      "title": "nbCompounds accessor established on cpdID",
      "topics": [
        "nbCompounds",
        "nbCompounds,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "nbSamples-peakPantheRAnnotation-method",
      "title": "nbSamples accessor established on filepath",
      "topics": [
        "nbSamples",
        "nbSamples,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "outputAnnotationDiagnostic-peakPantheRAnnotation-method",
      "title": "Save to disk the annotation parameters as CSV and a diagnostic plot per fitted compound",
      "topics": [
        "outputAnnotationDiagnostic",
        "outputAnnotationDiagnostic,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "outputAnnotationFeatureMetadata_UI_helper",
      "title": "UI export helper - feature metadata",
      "topics": [
        "outputAnnotationFeatureMetadata_UI_helper"
      ]
    },
    {
      "page": "outputAnnotationParamsCSV-peakPantheRAnnotation-method",
      "title": "Save annotation parameters as CSV",
      "topics": [
        "outputAnnotationParamsCSV",
        "outputAnnotationParamsCSV,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "outputAnnotationResult-peakPantheRAnnotation-method",
      "title": "Save to disk all annotation results as csv files",
      "topics": [
        "outputAnnotationResult",
        "outputAnnotationResult,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "outputAnnotationSpectraMetadata_UI_helper",
      "title": "UI export helper - spectra path and metadata",
      "topics": [
        "outputAnnotationSpectraMetadata_UI_helper"
      ]
    },
    {
      "page": "peakFit-peakPantheRAnnotation-method",
      "title": "peakFit accessor",
      "topics": [
        "peakFit",
        "peakFit,peakPantheRAnnotation-method"
      ]
    },
    {
      "page": "peakPantheR",
      "title": "peakPantheR: A package for Peak Picking and ANnoTation of High resolution Experiments",
      "topics": [
        "peakPantheR-package",
        "peakPantheR"
      ]
    },
    {
      "page": "peakPantheR_applyRTCorrection",
      "title": "Correct targeted retention time based on reference compounds",
      "topics": [
        "peakPantheR_applyRTCorrection"
      ]
    },
    {
      "page": "peakPantheR_loadAnnotationParamsCSV",
      "title": "Load fit parameters from CSV",
      "topics": [
        "peakPantheR_loadAnnotationParamsCSV"
      ]
    },
    {
      "page": "peakPantheR_parallelAnnotation",
      "title": "Search, integrate and report targeted features in a multiple spectra",
      "concept": [
        "parallelAnnotation",
        "peakPantheR"
      ],
      "topics": [
        "peakPantheR_parallelAnnotation"
      ]
    },
    {
      "page": "peakPantheR_plotEICFit",
      "title": "Plot samples raw data and detected feature for a single ROI",
      "topics": [
        "peakPantheR_plotEICFit"
      ]
    },
    {
      "page": "peakPantheR_plotPeakwidth",
      "title": "Plot peak value and peakwidth by acquisition time or in input order",
      "topics": [
        "peakPantheR_plotPeakwidth"
      ]
    },
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      "page": "peakPantheR_quickEIC",
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