Package: LipidMS 3.0.6

LipidMS: Lipid Annotation for LC-MS/MS DDA or DIA Data

Lipid annotation in untargeted LC-MS lipidomics based on fragmentation rules. Alcoriza-Balaguer MI, Garcia-Canaveras JC, Lopez A, Conde I, Juan O, Carretero J, Lahoz A (2019) <doi:10.1021/acs.analchem.8b03409>.

Authors:M Isabel Alcoriza-Balaguer

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LipidMS.pdf |LipidMS.html
LipidMS/json (API)

# Install 'LipidMS' in R:
install.packages('LipidMS', repos = c('https://maialba3.r-universe.dev', 'https://cloud.r-project.org'))

Peer review:

Bug tracker:https://github.com/maialba3/lipidms/issues

Uses libs:
  • c++– GNU Standard C++ Library v3
Datasets:

On CRAN:

5.51 score 2 stars 1 packages 12 scripts 382 downloads 3 mentions 72 exports 45 dependencies

Last updated 3 months agofrom:93128283f5. Checks:OK: 7 NOTE: 2. Indexed: yes.

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Exports:alignmsbatchannotatemsbatchassignDBbatchdataProcessingchainFragscheckClasscheckIntensityRulescoelutingFragscombineChainscreateLipidDBcrossTablesdataProcessingddaFragsfillpeaksmsbatchfindCandidatesgetInclusionListgroupmsbatchidAcylCernegidAcylCerposidBAnegidCarposidCEposidCernegidCerPnegidCerposidCerPposidCLnegidDGposidFAHFAnegidFAnegidLPCnegidLPCposidLPEnegidLPEposidLPGnegidLPInegidLPSnegidMGposidNEGidPCnegidPConegidPCoposidPCpnegidPCposidPCpposidPEnegidPEonegidPEoposidPEpnegidPEposidPEpposidPGnegidPGposidPInegidPOSidPSnegidSMnegidSMposidSphnegidSphPnegidSphposidSphPposidTGposLipidMSapporganizeResultsploteicmsbatchplotLipidsplotticmsbatchrtdevplotsearchIsotopessearchIsotopesmsbatchsetmsbatch

Dependencies:base64encbslibcachemCHNOSZclicodetoolscolorspacecommonmarkcrayondigestdoParallelfarverfastmapfontawesomeforeachfsgluehtmltoolshttpuviteratorsjquerylibjsonlitelabelinglaterlifecyclemagrittrmemoisemimemunsellpromisesR6rappdirsRColorBrewerRcppreadMzXmlDatarlangsassscalesshinyshinythemessourcetoolsviridisLitewithrXMLxtable

LipidMS workflow

Rendered fromvignette.Rmdusingknitr::rmarkdownon Nov 01 2024.

Last update: 2021-11-18
Started: 2021-01-19

Readme and manuals

Help Manual

Help pageTopics
AcylCeramides databaseacylcerdb
Adducts tableadductsTable
Align samples from an msbatchalignmsbatch
Lipid annotation for an msbatchannotatemsbatch
Load LipidMS default data basesassignDB
Bile acids conjugates databasebaconjdb
Bile acids databasebadb
Process several mzXML files (peakpicking and isotope annotation) and create an msbatch for batch processing.batchdataProcessing
Carnitines databasecarnitinesdb
CEs databaseCEdb
Ceramides databasecerdb
Ceramides Phosphate databasecerPdb
Search of chain specific fragmentschainFrags
Search of class fragments to confirm the lipid class.checkClass
Check intensity rulescheckIntensityRules
Cardiolipins databasecldb
Coeluting fragments extractioncoelutingFrags
calculate coelution score between two peakscoelutionScore
Combine chain fragments that could belong to the same precursor.combineChains
Confidence Annotation LevelsconfLevels
Customizable lipid DBs creatorcreateLipidDB
Cross the original MS1 peaklist with the annotation resultscrossTables
Process mzXML files individually: peakpicking and isotope annotationdataProcessing
MS/MS scan extraction of a precursor in DDAddaFrags
DGs databasedgdb
FAs databasefadb
FAHFAs databasefahfadb
Fill peaks from a grouped msbatchfillpeaksmsbatch
Search of lipid candidates of a certain classfindCandidates
Obtain an inclusion list from the annotation resultsgetInclusionList
Group features from an msbatchgroupmsbatch
HFAs databasehfadb
Acylceramides (AcylCer) annotation for ESI-idAcylCerneg
Acylceramides (AcylCer) annotation for ESI+idAcylCerpos
Bile Acids (BA) annotation for ESI-idBAneg
Acylcarnitine annotation for ESI+idCarpos
Cholesteryl Esters (CE) annotation for ESI+idCEpos
Ceramides (Cer) annotation for ESI-idCerneg
Ceramides phosphate (CerP) annotation for ESI-idCerPneg
Ceramides (Cer) annotation for ESI+idCerpos
Ceramides phosphate (CerP) annotation for ESI+idCerPpos
Cardiolipines (CL) annotation for ESI-idCLneg
Diacylglycerols (DG) annotation for ESI+idDGpos
FAHFA annotation for ESI-idFAHFAneg
Fatty Acids (FA) annotation for ESI-idFAneg
Lysophosphocholines (LPC) annotation for ESI-idLPCneg
Lysophosphocholines (LPC) annotation for ESI+idLPCpos
Lysophosphoethanolamines (LPE) annotation for ESI-idLPEneg
Lysophosphoethanolamines (LPE) annotation for ESI+idLPEpos
Lysophosphoglycerols (LPG) annotation for ESI-idLPGneg
Lysophosphoinositols (LPI) annotation for ESI-idLPIneg
Lysophosphoserines (LPS) annotation for ESI-idLPSneg
Monoacylglycerol (MG) annotation for ESI+idMGpos
Lipids annotation for ESI-idNEG
Phosphocholines (PC) annotation for ESI-idPCneg
Plasmanyl Phosphocholines (PCo) annotation for ESI-idPConeg
Plasmanyl Phosphocholines (PCo) annotation for ESI+idPCopos
Plasmenyl Phosphocholines (PCp) annotation for ESI-idPCpneg
Phosphocholines (PC) annotation for ESI+idPCpos
Plasmenyl Phosphocholines (PCp) annotation for ESI+idPCppos
Phosphoethanolamines (PE) annotation for ESI-idPEneg
Plasmanyl Phosphoethanolamines (PEo) annotation for ESI-idPEoneg
Plasmanyl Phosphoethanolamines (PEo) annotation for ESI+idPEopos
Plasmenyl Phosphoethanolamines (PEp) annotation for ESI-idPEpneg
Phosphoethanolamines (PE) annotation for ESI+idPEpos
Plasmenyl Phosphoethanolamines (PEp) annotation for ESI+idPEppos
Phosphoglycerols (PG) annotation for ESI-idPGneg
Phosphoglycerols (PG) annotation for ESI+idPGpos
Phosphoinositols (PI) annotation for ESI-idPIneg
Phosphoinositols (PI) annotation for ESI+idPIpos
Lipids annotation for ESI+idPOS
Phosphoserines (PS) annotation for ESI-idPSneg
Sphingomyelines (SM) annotation for ESI-idSMneg
Sphyngomyelines (SM) annotation for ESI+idSMpos
Sphingoid bases (Sph) annotation for ESI-idSphneg
Sphingoid bases phosphate (SphP) annotation for ESI-idSphPneg
Sphingoid bases (Sph) annotation for ESI-idSphpos
Sphingoid bases phosphate (SphP) annotation for ESI+idSphPpos
Triacylglycerols (TG) annotation for ESI+idTGpos
LipidMS shiny appLipidMSapp
LPAs databaselysopadb
O-LPA databaselysopaodb
LPCs databaselysopcdb
O-LPC databaselysopcodb
P-LPC databaselysopcpdb
LPEs databaselysopedb
O-LPE databaselysopeodb
P-LPE databaselysopepdb
LPGs databaselysopgdb
LPIs databaselysopidb
LPSs databaselysopsdb
MGs databasemgdb
Neutral losses db for sphingoid bases. It is employed by idCerneg function.nlsphdb
Prepare output for LipidMS annotation functionsorganizeResults
PAs databasepadb
PCs databasepcdb
O-PC databasepcodb
P-PC databasepcpdb
PEs databasepedb
O-PE databasepeodb
P-PE databasepepdb
PGs databasepgdb
PIs databasepidb
EIC for all samples in a msbatchploteicmsbatch
Plot informative peaks for lipid annotationplotLipids
TIC for all samples in a msbatchplotticmsbatch
PSs databasepsdb
Plot retention time deviationrtdevplot
Targeted isotopes searchsearchIsotopes
Targeted isotopes search for msbatchsearchIsotopesmsbatch
Create msbatch for batch processing.setmsbatch
SMs databasesmdb
Sphingoid bases databasesphdb
Sphingoid bases phosphate databasesphPdb
TGs databasetgdb