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erah (version 1.0.0)

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

Description

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

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Version

Install

install.packages('erah')

Monthly Downloads

220

Version

1.0.0

License

GPL (>= 2)

Maintainer

Xavier Domingo-Almenara

Last Published

April 15th, 2016

Functions in erah (1.0.0)

MetaboSet-class

Class "MetaboSet"
deconvolveComp

Deconvolution of compounds in samples
mslib

MassBank Spectral Library
setDecPar

Set Software Parameters
compInfo

Information of a Compound
eRah_DB-class

Class "eRah_DB"
plotProfile

Plotting chromatophic profile
idList

Identification list
plotChr

Plotting sample chromatogram
RawDataParameters-class

Class "RawDataParameters"
createdt

Creating Experiment Tables
alignComp

Alignment of compounds
phenoData

Show Phenotyphe data
sampleInfo

Information of the samples
dataList

Data list
identifyComp

Identification of compounds
metaData

Metadata
expClasses

Experiment classes
alignList

Alignment list
plotSpectra

Plotting spectra
findComp

Find a Compound
show.MetaboSet

Show MetaboSet object
plotAlign

Plotting chromatophic profile with and without alignement
newExp

New Experiment
recMissComp

Missing compound recovery
setAlPar

Set Alignment Parameters