Automated Annotation of All-Ion Fragmentation LC-MS Metabolomic Features

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Documentation for package ‘MetaboAnnotatoR’ version 0.99.21

• DESCRIPTION file
• User guides, package vignettes and other documentation
• Package NEWS
• Package README

Help Pages

acetaminophen	MetaboAnnotatoR fragment database entry for Acetaminophen Positive mode
annotateAIF	Annotate features from LC-MS AIF raw chromatograms
annotateRC	Annotate features from LC-MS AIF datasets processed with RAMClustR
checkIsotope	Isotopologue type determination
compFrag	Match (pseudo-)MS/MS spectra ions to library fragments
genFragEntry	Generate a fragment library entry
getPseudoMSMS	Obtain pseudo-MS/MS spectra for an LC-MS feature of interest
LipidNeg	MetaboAnnotatoR Lipid Negative fragment libraries
LipidPos	MetaboAnnotatoR Lipid Positive fragment libraries
MetabolitesNeg	MetaboAnnotatoR Metabolite Negative fragment libraries
MetabolitesPos	MetaboAnnotatoR Metabolite Positive fragment libraries
mspToLib	Generate metabolite entries from MS/MS spectra (.msp files)
plotResultSpec	Plot pseudo-MS/MS composed of candidate matched ions
pseudoMSMS	MetaboAnnotatoR-generated example pseudoMSMS spectrum and related data
rankScore	Rank candidate metabolite annotations by score
RC	Pseudo-MS/MS spectra from MESA Lipid Positive LC-MS serum samples
rCandidates	MetaboAnnotatoR-generated example of ranked annotation candidates
RCspec	Get RAMClustR pseudo-MS/MS spectra (cluster).
saveAnnotations	Save annotation results
searchLib	Search candidate metabolites from the fragments libraries
xcmsSpec	Extract the low- and high-collision-energy spectra from XCMS object (from AIF data)
xset	MESA cohort subset Lipid Positive LC-MS samples processed using XCMS