{
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  "Title": "MsQuality - Quality metric calculation from Spectra,\nMsExperiment and Chromatograms objects",
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  "Date": "2026-03-30",
  "Authors@R": "c(person(given = \"Thomas\", family = \"Naake\",\nemail = \"thomasnaake@googlemail.com\", role = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0000-0001-7917-5580\")),\nperson(given = \"Johannes\", family = \"Rainer\",\nemail = \"johannes.rainer@eurac.edu\", role = \"aut\",\ncomment = c(ORCID = \"0000-0002-6977-7147\")),\nperson(given = \"Helge\", family = \"Hecht\",\nemail=\"helge.hecht@recetox.muni.cz\", role=\"ctb\"),\nperson(given = \"Philippine\", family = \"Louail\",\nemail = \"philippine.louail@outlook.com\", role = \"aut\",\ncomment = c(ORCID = \"0009-0007-5429-6846\")))",
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  "Description": "The MsQuality provides functionality to calculate quality\nmetrics for mass spectrometry-derived, spectral data at the\nper-sample level. MsQuality relies on the mzQC framework of\nquality metrics defined by the Human Proteom\nOrganization-Proteomics Standards Initiative (HUPO-PSI). These\nmetrics quantify the quality of spectral raw files using a\ncontrolled vocabulary. The package is especially addressed\ntowards users that acquire mass spectrometry data on a large\nscale (e.g. data sets from clinical settings consisting of\nseveral thousands of samples). The MsQuality package allows to\ncalculate low-level quality metrics that require minimum\ninformation on mass spectrometry data: retention time, m/z\nvalues, and associated intensities. MsQuality relies on the\nSpectra package, or alternatively the MsExperiment package, and\nits infrastructure to store spectral data. Additionally,\nMsQuality supports Chromatograms objects from the Chromatograms\npackage for chromatographic quality metrics.",
  "biocViews": "Metabolomics, Proteomics, MassSpectrometry, QualityControl",
  "URL": "https://www.github.com/tnaake/MsQuality/",
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  "Repository": "https://bioc.r-universe.dev",
  "Date/Publication": "2026-04-28 12:59:32 UTC",
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  "Author": "Thomas Naake [aut, cre] (ORCID:\n<https://orcid.org/0000-0001-7917-5580>),\nJohannes Rainer [aut] (ORCID: <https://orcid.org/0000-0002-6977-7147>),\nHelge Hecht [ctb],\nPhilippine Louail [aut] (ORCID:\n<https://orcid.org/0009-0007-5429-6846>)",
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  "_help": [
    {
      "page": "MsQuality-package",
      "title": "MsQuality - Quality metric calculation from Spectra, MsExperiment and Chromatograms objects",
      "topics": [
        "MsQuality-package",
        "MsQuality"
      ]
    },
    {
      "page": "dot-rtOrderSpectra",
      "title": "Order Spectra according to increasing retention time",
      "topics": [
        ".rtOrderSpectra"
      ]
    },
    {
      "page": "areaUnderTic",
      "title": "area under TIC (MS:4000155)",
      "topics": [
        "areaUnderTic",
        "areaUnderTic,Chromatograms-method",
        "areaUnderTic,Spectra-method"
      ]
    },
    {
      "page": "areaUnderTicRtQuantiles",
      "title": "area under TIC RT quantiles (MS:4000156)",
      "topics": [
        "areaUnderTicRtQuantiles",
        "areaUnderTicRtQuantiles,Spectra-method"
      ]
    },
    {
      "page": "baselineIntensity",
      "title": "Baseline Intensity per chromatogram",
      "topics": [
        "baselineIntensity"
      ]
    },
    {
      "page": "calculateMetrics",
      "title": "Calculate QC metrics from a Spectra, MsExperiment, or Chromatograms object",
      "topics": [
        "calculateMetrics"
      ]
    },
    {
      "page": "calculateMetricsFromChromatograms",
      "title": "Calculate QC metrics from a Chromatograms object",
      "topics": [
        "calculateMetricsFromChromatograms"
      ]
    },
    {
      "page": "calculateMetricsFromMsExperiment",
      "title": "Calculate QC metrics from a MsExperiment object",
      "topics": [
        "calculateMetricsFromMsExperiment"
      ]
    },
    {
      "page": "calculateMetricsFromOneSampleChromatograms",
      "title": "Calculate QC metrics from a Chromatograms object containing only chromatographic data from one sample",
      "topics": [
        "calculateMetricsFromOneSampleChromatograms"
      ]
    },
    {
      "page": "calculateMetricsFromOneSampleSpectra",
      "title": "Calculate QC metrics from a Spectra object containing only spectral data from one sample",
      "topics": [
        "calculateMetricsFromOneSampleSpectra"
      ]
    },
    {
      "page": "calculateMetricsFromSpectra",
      "title": "Calculate QC metrics from a Spectra object",
      "topics": [
        "calculateMetricsFromSpectra"
      ]
    },
    {
      "page": "chromatographyDuration",
      "title": "chromatography duration (MS:4000053)",
      "topics": [
        "chromatographyDuration"
      ]
    },
    {
      "page": "extentIdentifiedPrecursorIntensity",
      "title": "extent of identified MS2 precursor intensity (MS:4000157)",
      "topics": [
        "extentIdentifiedPrecursorIntensity"
      ]
    },
    {
      "page": "gaussianSimilarity",
      "title": "Gaussian Similarity (Peak Shape Quality) per Chromatogram",
      "topics": [
        "gaussianSimilarity"
      ]
    },
    {
      "page": "intensityMean",
      "title": "Intensity statistics (Mean) per chromatogram",
      "topics": [
        "intensityMean"
      ]
    },
    {
      "page": "intensityQuartiles",
      "title": "Intensity Quartiles per chromatogram",
      "topics": [
        "intensityQuartiles"
      ]
    },
    {
      "page": "intensityRange",
      "title": "Intensity Range per chromatogram",
      "topics": [
        "intensityRange"
      ]
    },
    {
      "page": "intensitySd",
      "title": "Intensity statistics (Standard Deviation) per chromatogram",
      "topics": [
        "intensitySd"
      ]
    },
    {
      "page": "Lee_2019",
      "title": "Example data for 'MsQuality': data set of Lee et al. (2019)",
      "topics": [
        "Lee_2019",
        "msexp_hilic",
        "msexp_rplc",
        "sps_hilic",
        "sps_rplc"
      ]
    },
    {
      "page": "Lee_2019_meta_vals",
      "title": "Example data for 'MsQuality': data set of Lee et al. (2019)",
      "topics": [
        "Lee_2019_meta_vals",
        "meta",
        "vals"
      ]
    },
    {
      "page": "maxIntensity",
      "title": "Maximum intensity per chromatogram",
      "topics": [
        "maxIntensity"
      ]
    },
    {
      "page": "meanCharge",
      "title": "mean MS2 precursor charge in all spectra (MS:4000173) or mean MS2 precursor charge in identified spectra (MS:4000174)",
      "topics": [
        "meanCharge"
      ]
    },
    {
      "page": "medianCharge",
      "title": "median MS2 precursor charge in all spectra (MS:4000175) or median MS2 precursor charge in identified spectra (MS:4000176)",
      "topics": [
        "medianCharge"
      ]
    },
    {
      "page": "medianPrecursorMz",
      "title": "MS2 precursor median m/z of identified quantification data points (MS:4000152)",
      "topics": [
        "medianPrecursorMz"
      ]
    },
    {
      "page": "medianTicOfRtRange",
      "title": "median of TIC values in the shortest RT range in which half of the quantification data points are identified (MS:4000159)",
      "topics": [
        "medianTicOfRtRange"
      ]
    },
    {
      "page": "medianTicRtIqr",
      "title": "median of TIC values in the RT range in which the middle half of quantification data points are identified (MS:4000158)",
      "topics": [
        "medianTicRtIqr"
      ]
    },
    {
      "page": "msSignal10xChange",
      "title": "MS1 signal jump (10x) count (MS:4000097) or MS1 signal fall (10x) count (MS:4000098)",
      "topics": [
        "msSignal10xChange"
      ]
    },
    {
      "page": "mzAcquisitionRange",
      "title": "m/z acquisition range (MS:4000069)",
      "topics": [
        "mzAcquisitionRange"
      ]
    },
    {
      "page": "numberEmptyScans",
      "title": "number of empty MS1 scans (MS:4000099), number of empty MS2 scans (MS:4000100), or number of empty MS3 scans (MS:4000101)",
      "topics": [
        "numberEmptyScans"
      ]
    },
    {
      "page": "numberSpectra",
      "title": "number of MS1 spectra (MS:4000059) or number of MS2 spectra (MS:4000060)",
      "topics": [
        "numberSpectra"
      ]
    },
    {
      "page": "peakCount",
      "title": "Peak Count (Number of data points) per chromatogram",
      "topics": [
        "peakCount"
      ]
    },
    {
      "page": "peakProminence",
      "title": "Peak Prominence (Peak-to-Baseline Ratio) per Chromatogram",
      "topics": [
        "peakProminence"
      ]
    },
    {
      "page": "peakWidth",
      "title": "Peak Width per Chromatogram",
      "topics": [
        "peakWidth"
      ]
    },
    {
      "page": "plotMetric",
      "title": "Visualize a quality metric",
      "topics": [
        "plotMetric"
      ]
    },
    {
      "page": "plotMetricTibble",
      "title": "Helper function for plotMetric",
      "topics": [
        "plotMetricTibble"
      ]
    },
    {
      "page": "precursorIntensityMean",
      "title": "MS2 precursor intensity distribution mean (MS:4000117), identified MS2 precursor intensity distribution mean (MS:4000163), or unidentified MS2 precursor intensity distribution mean (MS:4000164)",
      "topics": [
        "precursorIntensityMean"
      ]
    },
    {
      "page": "precursorIntensityQuartiles",
      "title": "MS2 precursor intensity distribution (MS:4000116), identified MS2 precursor intensity distribution (MS:4000161), or unidentified MS2 precursor intensity distribution (MS:4000162)",
      "topics": [
        "precursorIntensityQuartiles"
      ]
    },
    {
      "page": "precursorIntensityRange",
      "title": "MS2 precursor intensity range (MS:4000160)",
      "topics": [
        "precursorIntensityRange"
      ]
    },
    {
      "page": "precursorIntensitySd",
      "title": "MS2 precursor intensity distribution sigma (MS:4000118), identified MS2 precursor intensity distribution sigma (MS:4000165), or unidentified MS2 precursor intensity distribution sigma (MS:4000166)",
      "topics": [
        "precursorIntensitySd"
      ]
    },
    {
      "page": "qualityMetrics",
      "title": "Get a vector of quality metrics than can be applied to 'object'",
      "topics": [
        "qualityMetrics"
      ]
    },
    {
      "page": "ratioCharge1over2",
      "title": "ratio of 1+ over 2+ of all MS2 known precursor charges (MS:4000167) or ratio of 1+ over 2+ of identified MS2 known precursor charges (MS:4000168)",
      "topics": [
        "ratioCharge1over2"
      ]
    },
    {
      "page": "ratioCharge3over2",
      "title": "ratio of 3+ over 2+ of all MS2 known precursor charges (MS:4000169) or ratio of 3+ over 2+ of identified MS2 known precursor charges (MS:4000170)",
      "topics": [
        "ratioCharge3over2"
      ]
    },
    {
      "page": "ratioCharge4over2",
      "title": "ratio of 4+ over 2+ of all MS2 known precursor charges (MS:4000171) or ratio of 4+ over 2+ of identified MS2 known precursor charges (MS:4000172)",
      "topics": [
        "ratioCharge4over2"
      ]
    },
    {
      "page": "rtAcquisitionRange",
      "title": "retention time acquisition range (MS:4000070)",
      "topics": [
        "rtAcquisitionRange"
      ]
    },
    {
      "page": "rtIqr",
      "title": "interquartile RT period for identified quantification data points (MS:4000153)",
      "topics": [
        "rtIqr",
        "rtIqr,Chromatograms-method",
        "rtIqr,Spectra-method"
      ]
    },
    {
      "page": "rtIqrRate",
      "title": "rate of the interquartile RT period for identified quantification data points (MS:4000154)",
      "topics": [
        "rtIqrRate"
      ]
    },
    {
      "page": "rtOverMsQuarters",
      "title": "MS1 quarter RT fraction (MS:4000055) or MS2 quarter RT fraction (MS:4000056)",
      "topics": [
        "rtOverMsQuarters"
      ]
    },
    {
      "page": "shinyMsQuality",
      "title": "Shiny application to visualize quality metrics",
      "topics": [
        "shinyMsQuality"
      ]
    },
    {
      "page": "signalToNoiseRatio",
      "title": "Signal-to-Noise Ratio per chromatogram",
      "topics": [
        "signalToNoiseRatio"
      ]
    },
    {
      "page": "ticQuantileRtFraction",
      "title": "TIC quantile RT fraction (MS:4000183)",
      "topics": [
        "ticQuantileRtFraction",
        "ticQuantileRtFraction,Chromatograms-method",
        "ticQuantileRtFraction,Spectra-method"
      ]
    },
    {
      "page": "ticQuartileToQuartileLogRatio",
      "title": "MS1 TIC-change quartile ratios (MS:4000057) or MS1 TIC quartile ratios (MS:4000058)",
      "topics": [
        "ticQuartileToQuartileLogRatio"
      ]
    },
    {
      "page": "transformIntoMzQC",
      "title": "Transform the metrics into a list of 'MzQCmzQC' objects",
      "topics": [
        "transformIntoMzQC"
      ]
    },
    {
      "page": "xicFwhm",
      "title": "Full Width at Half Maximum (FWHM) per Chromatogram",
      "topics": [
        "xicFwhm"
      ]
    }
  ],
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  "_vignettes": [
    {
      "source": "MsQuality.Rmd",
      "filename": "MsQuality.html",
      "title": "MsQuality: Calculation of QC metrics from mass spectrometry data",
      "author": "Thomas Naake and Johannes Rainer",
      "engine": "knitr::rmarkdown",
      "headings": [
        "Introduction",
        "Alternative software for data quality assessment",
        "Installation",
        "Questions and bugs",
        "Create Spectra, MsExperiment, and Chromatograms objects",
        "Create Spectra and MsExperiment objects from mzML files",
        "Chromatograms example",
        "Create Spectra and MsExperiment objects from (feature-extracted) intensity tables",
        "Calculating the quality metrics on Spectra, MsExperiment, and Chromatograms objects",
        "List of included metrics",
        "Metrics shared between Spectra and Chromatograms",
        "Chromatograms-specific metrics",
        "Obtain the metrics in data.frame-format",
        "Obtain the metrics in mzQC-format",
        "Remove empty spectra prior to the calculation",
        "Visualizing the results",
        "Appendix",
        "Session information",
        "References"
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