erah: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

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Automated compound deconvolution, alignment across samples, and identification of metabolites by spectral library matching in Gas Chromatography - Mass spectrometry (GC-MS) untargeted metabolomics. Outputs a table with compound names, matching scores and the integrated area of the compound for each sample.

Author
Xavier Domingo-Almenara, Sara Samino, Maria Vinaixa, Alexandre Perera, Oscar Yanes
Date of publication
2016-10-18 07:17:14
Maintainer
Xavier Domingo-Almenara <xavier.domingo@urv.cat>
License
GPL (>= 2)
Version
1.0.4
URLs

View on CRAN

Man pages

alignComp
Alignment of compounds
alignList
Alignment list
compInfo
Information of a Compound
createdt
Creating Experiment Tables
dataList
Data list
deconvolveComp
Deconvolution of compounds in samples
eRah_DB-class
Class '"eRah_DB"'
expClasses
Experiment classes
export2MSP
Export spectra to MSP
findComp
Find a Compound
identifyComp
Identification of compounds
idList
Identification list
importMSP
Import MSP files to R
MetaboSet-class
Class '"MetaboSet"'
metaData
Metadata
mslib
MassBank Spectral Library
newExp
New Experiment
phenoData
Show Phenotyphe data
plotAlign
Plotting chromatophic profile with and without alignement
plotChr
Plotting sample chromatogram
plotProfile
Plotting chromatophic profile
plotSpectra
Plotting spectra
RawDataParameters-class
Class '"RawDataParameters"'
recMissComp
Missing compound recovery
sampleInfo
Information of the samples
setAlPar
Set Alignment Parameters
setDecPar
Set Software Parameters
show.MetaboSet
Show MetaboSet object

Files in this package

erah
erah/inst
erah/inst/doc
erah/inst/doc/eRahManual.pdf
erah/inst/doc/eRahManual.pdf.asis
erah/NAMESPACE
erah/NEWS
erah/data
erah/data/mslib.rda
erah/R
erah/R/preprocessing.R
erah/R/plotting.R
erah/R/alignment.R
erah/R/identification.R
erah/R/erah.R
erah/R/processing.R
erah/R/missingCompRecovery.R
erah/R/MSimport.R
erah/R/DB.R
erah/R/file.R
erah/R/support.R
erah/R/support_methods.R
erah/R/zzz.R
erah/vignettes
erah/vignettes/eRahManual.pdf.asis
erah/MD5
erah/build
erah/build/vignette.rds
erah/DESCRIPTION
erah/man
erah/man/dataList.Rd
erah/man/export2MSP.Rd
erah/man/MetaboSet-class.Rd
erah/man/setDecPar.Rd
erah/man/metaData.Rd
erah/man/show.MetaboSet.Rd
erah/man/plotProfile.Rd
erah/man/deconvolveComp.Rd
erah/man/mslib.Rd
erah/man/compInfo.Rd
erah/man/newExp.Rd
erah/man/plotAlign.Rd
erah/man/sampleInfo.Rd
erah/man/createdt.Rd
erah/man/alignComp.Rd
erah/man/eRah_DB-class.Rd
erah/man/idList.Rd
erah/man/expClasses.Rd
erah/man/identifyComp.Rd
erah/man/phenoData.Rd
erah/man/RawDataParameters-class.Rd
erah/man/findComp.Rd
erah/man/recMissComp.Rd
erah/man/alignList.Rd
erah/man/setAlPar.Rd
erah/man/plotSpectra.Rd
erah/man/plotChr.Rd
erah/man/importMSP.Rd