Package: MetaboAnnotatoR 1.0.0

Goncalo Graca

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

Performs feature annotations on LC-MS All-ion fragmentation datasets using fragment ion libraries.

Authors:Goncalo Graca [aut, cre], Yuheng Cai [aut], Timothy Ebbels [aut]

MetaboAnnotatoR_1.0.0.tar.gz
MetaboAnnotatoR_1.0.0.zip(r-4.7)MetaboAnnotatoR_1.0.0.zip(r-4.6)MetaboAnnotatoR_1.0.0.zip(r-4.5)
MetaboAnnotatoR_1.0.0.tgz(r-4.6-any)MetaboAnnotatoR_1.0.0.tgz(r-4.5-any)
MetaboAnnotatoR_1.0.0.tar.gz(r-4.7-any)MetaboAnnotatoR_1.0.0.tar.gz(r-4.6-any)
MetaboAnnotatoR_1.0.0.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
card.svg |card.png
MetaboAnnotatoR/json (API)
NEWS

# Install 'MetaboAnnotatoR' in R:
install.packages('MetaboAnnotatoR', repos = c('https://bioc-release.r-universe.dev', 'https://cloud.r-project.org'))

Bug tracker:https://github.com/gggraca/metaboannotator/issues

Datasets:
  • acetaminophen - MetaboAnnotatoR fragment database entry for Acetaminophen Positive mode
  • LipidNeg - MetaboAnnotatoR Lipid Negative fragment libraries
  • LipidPos - MetaboAnnotatoR Lipid Positive fragment libraries
  • MetabolitesNeg - MetaboAnnotatoR Metabolite Negative fragment libraries
  • MetabolitesPos - MetaboAnnotatoR Metabolite Positive fragment libraries
  • pseudoMSMS - MetaboAnnotatoR-generated example pseudoMSMS spectrum and related data
  • RC - Pseudo-MS/MS spectra from MESA Lipid Positive LC-MS serum samples
  • rCandidates - MetaboAnnotatoR-generated example of ranked annotation candidates
  • xset - MESA cohort subset Lipid Positive LC-MS samples processed using XCMS

On BioConductor:MetaboAnnotatoR-1.1.0(bioc 3.24)MetaboAnnotatoR-1.0.0(bioc 3.23)

massspectrometrymetabolomics

6.55 score 14 stars 182 downloads 13 exports 136 dependencies

Last updated from:48ec722644 (on RELEASE_3_23). Checks:1 NOTE, 9 OK. Indexed: no.

TargetResultTimeFilesSyslog
bioc-checksNOTE219
linux-devel-x86_64OK649
source / vignettesOK330
linux-release-x86_64OK462
macos-release-arm64OK450
macos-oldrel-arm64OK289
windows-develOK485
windows-releaseOK490
windows-oldrelOK529
wasm-releaseOK170

Exports:annotateAIFannotateRCcheckIsotopecompFraggenFragEntrygetPseudoMSMSmspToLibplotResultSpecrankScoreRCspecsaveAnnotationssearchLibxcmsSpec

Dependencies:abindaffyaffyioAnnotationFilteraskpassbase64encBHBiobaseBiocBaseUtilsBiocGenericsbiocmakeBiocManagerBiocParallelbslibcachemcliclueclustercodetoolscpp11crayoncrosstalkcurldata.tableDBIDelayedArraydigestdir.expirydoParalleldplyrevaluatefarverfastmapfilelockfontawesomeforeachformatRfsfutile.loggerfutile.optionsgenericsGenomicRangesggplot2gluegridExtragtablehighrhmshtmltoolshtmlwidgetshttrigraphimputeIRangesisobanditeratorsjquerylibjsonliteknitrlabelinglambda.rlaterlatticelazyevallifecyclelimmamagrittrMALDIquantMASSMassSpecWaveletMatrixMatrixGenericsmatrixStatsmemoiseMetaboCoreUtilsmimeMsCoreUtilsMsExperimentMsFeaturesMSnbaseMultiAssayExperimentmzIDmzRncdf4opensslotelpcaMethodspillarpkgconfigplotlyplyrpreprocessCoreprettyunitsprogresspromisesProtGenericsPSMatchPTModspurrrQFeaturesR6rappdirsRColorBrewerRcppreshape2Rhdf5librlangrmarkdownS4ArraysS4VectorsS7sassscalesSeqinfosnowSparseArraySpectrastatmodstringistringrSummarizedExperimentsystibbletidyrtidyselecttinytexutf8vctrsviridisLitevsnwithrxcmsxfunXMLXVectoryaml

Generate metabolite library entries

Gonçalo Graça

Rendered fromgen_library_entry.Rmdusingknitr::rmarkdownon May 31 2026.

Last update: 2026-03-18
Started: 2021-07-24

Import an MS/MS library

Gonçalo Graça

Rendered fromimport_from_msp.Rmdusingknitr::rmarkdownon May 31 2026.

Last update: 2026-03-10
Started: 2021-11-28

Introduction to MetaboAnnotatoR

Gonçalo Graça

Rendered fromMetaboAnnotatoR.Rmdusingknitr::rmarkdownon May 31 2026.

Last update: 2026-03-18
Started: 2026-01-22