Analysis pipeline for MS-based metabolomics data

Description

Analysis pipeline for MS-based metabolomics data: basic peak picking and grouping is done using functions from packages xcms and CAMERA. The main output is a table of feature intensities in all samples, which can immediately be analysed with multivariate methdos. The package supports the creation of in-house databases of mass spectra (including retention information) of pure chemical compounds. Such databases can then be used for annotation purposes.

Details

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AnnotateFeature         Feature Wise Annotation
AnnotateTable           AnnotateTable
FEMsettings             FEM Settings for 'metaMS'
LCDBtest                Sample DB for LC-MS annotation
alignmentLC             LC alignment
construct.msp           Functions to handle msp-type objects (GC-MS)
constructExpPseudoSpectra
                        Create a list of all pseudospectra found in a
                        GC-MS experiment of several samples.
createSTDdbGC           Create an in-house database for GC-MS
                        annotation
createSTDdbLC           Create an in-house database for LC-MS
                        annotation
exptable                Sample table for DB generation (LC)
generateStdDBGC         Convert an msp object into a GC database object
getAnnotationLC         get LC annotation
getAnnotationMat        Subfunction GC-MS processing
getFeatureInfo          Construct an object containing all
                        meta-information of the annotated pseudospectra
                        (GC-MS).
getPeakTable            get peak table
matchExpSpec            Match a GC-MS pseudospectrum to a database with
                        a weighted crossproduct criterion.
matchSamples2DB         Match pseudospectra from several samples to an
                        in-house DB (GC-MS)
matchSamples2Samples    Compare pseudospectra across samples (GC-MS)
peakDetection           Wrapper for XCMS peak detection, to be used for
                        both GC-MS and LC-MS data.
plotPseudoSpectrum      Plot a pseudospectrum.
processStandards        Process input files containing raw data for
                        pure standards.
readStdInfo             Read information of injections of standards
                        from a csv file.
runCAMERA               Run CAMERA
runGC                   Wrapper for processing of GC-MS data files
runLC                   Wrapper for processing of LC-MS data files
treat.DB                Scaling of pseudospectra in an msp object.

The most important functions for running the pipeline are runGC and runLC - in-house databases are created by functions createSTDdbGC and createSTDdbLC.

Author(s)

Ron Wehrens [aut, cre] (author of GC-MS part), Pietro Franceschi [aut] (author of LC-MS part), Nir Shahaf [ctb], Matthias Scholz [ctb], Georg Weingart [ctb] (development of GC-MS approach), Elisabete Carvalho [ctb] (testing and feedback of GC-MS pipeline)

Maintainer: Ron Wehrens <ron.wehrens@fmach.it>

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