CorrectOverloadedPeaks: Correct Overloaded Peaks from GC-APCI-MS Data

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Analyzes and modifies metabolomics raw data (generated using GC-APCI-MS, Gas Chromatography-Atmospheric Pressure Chemical Ionization-Mass Spectrometry) to correct overloaded signals, i.e. ion intensities exceeding detector saturation leading to a cut-off peak. Data in xcmsRaw format are accepted as input and mzXML files can be processed alternatively. Overloaded signals are detected automatically and modified using an Gaussian or Isotopic-Ratio approach, QC plots are generated and corrected data are stored within the original xcmsRaw or mzXML respectively to allow further processing.

Author
Jan Lisec [aut, cre]
Date of publication
2016-08-30 18:47:51
Maintainer
Jan Lisec <jan.lisec@charite.de>
License
GPL-3
Version
1.2.14
URLs

View on CRAN

Man pages

CorrectOverloadedPeaks
Correct Overloaded Peaks from GC-MS data.
FitGaussPeak
Extrapolate a flat top peak using a Gauss approach.
FitPeakByIsotopicRatio
Extrapolate a flat top peak using isotopic ratios.
ModelGaussPeak
Create and modify parameters of an artifical chromatographic...
mzXML_data
A test dataset of class 'mzXML'.
read.mzXML
Read a standard mzXML
write.mzXML
Write a standard mzXML.
xcmsRaw_data
A test dataset of class 'xcmsRaw'.

Files in this package

CorrectOverloadedPeaks
CorrectOverloadedPeaks/inst
CorrectOverloadedPeaks/inst/doc
CorrectOverloadedPeaks/inst/doc/CorrectOverloadedPeaks.R
CorrectOverloadedPeaks/inst/doc/CorrectOverloadedPeaks.Rmd
CorrectOverloadedPeaks/inst/doc/CorrectOverloadedPeaks.html
CorrectOverloadedPeaks/NAMESPACE
CorrectOverloadedPeaks/data
CorrectOverloadedPeaks/data/xcmsRaw_data.rda
CorrectOverloadedPeaks/data/datalist
CorrectOverloadedPeaks/data/mzXML_data.rda
CorrectOverloadedPeaks/R
CorrectOverloadedPeaks/R/CorrectOverloadedPeaks.R
CorrectOverloadedPeaks/R/new.mzXML.R
CorrectOverloadedPeaks/R/ModelGaussPeak.R
CorrectOverloadedPeaks/R/GroupByGaps.R
CorrectOverloadedPeaks/R/write.mzXML.R
CorrectOverloadedPeaks/R/read.mzXML.R
CorrectOverloadedPeaks/R/FitGaussPeak.R
CorrectOverloadedPeaks/R/FitPeakByIsotopicRatio.R
CorrectOverloadedPeaks/R/is.FlatTopPeak.R
CorrectOverloadedPeaks/vignettes
CorrectOverloadedPeaks/vignettes/CorrectOverloadedPeaks.Rmd
CorrectOverloadedPeaks/MD5
CorrectOverloadedPeaks/build
CorrectOverloadedPeaks/build/vignette.rds
CorrectOverloadedPeaks/DESCRIPTION
CorrectOverloadedPeaks/man
CorrectOverloadedPeaks/man/FitPeakByIsotopicRatio.Rd
CorrectOverloadedPeaks/man/FitGaussPeak.Rd
CorrectOverloadedPeaks/man/xcmsRaw_data.Rd
CorrectOverloadedPeaks/man/read.mzXML.Rd
CorrectOverloadedPeaks/man/write.mzXML.Rd
CorrectOverloadedPeaks/man/mzXML_data.Rd
CorrectOverloadedPeaks/man/CorrectOverloadedPeaks.Rd
CorrectOverloadedPeaks/man/ModelGaussPeak.Rd