2022
An actionable annotation scoring framework for gas chromatography-high-resolution mass spectrometry
Koelmel J, Xie H, Price E, Lin E, Manz K, Stelben P, Paige M, Papazian S, Okeme J, Jones D, Barupal D, Bowden J, Rostkowski P, Pennell K, Nikiforov V, Wang T, Hu X, Lai Y, Miller G, Walker D, Martin J, Pollitt K. An actionable annotation scoring framework for gas chromatography-high-resolution mass spectrometry. Exposome 2022, 2: osac007. PMID: 36483216, PMCID: PMC9719826, DOI: 10.1093/exposome/osac007.Peer-Reviewed Original ResearchGas chromatography-high resolution mass spectrometryMass spectrometryHigh-resolution mass spectrometryPositive chemical ionizationResolution mass spectrometryChemical ionizationChemical dataElectron ionizationGC-HRMSMolecular ionsAccurate massNegative ionizationExposomics studiesChemical identificationCompound annotationChemical annotationRetention indicesIsotopic patternsSpectrometryIonizationRetention timeMolecular levelConfident annotationComprehensive characterizationCorresponding biological responses
2019
Software tool for internal standard based normalization of lipids, and effect of data-processing strategies on resulting values
Koelmel J, Cochran J, Ulmer C, Levy A, Patterson R, Olsen B, Yost R, Bowden J, Garrett T. Software tool for internal standard based normalization of lipids, and effect of data-processing strategies on resulting values. BMC Bioinformatics 2019, 20: 217. PMID: 31035918, PMCID: PMC6489209, DOI: 10.1186/s12859-019-2803-8.Peer-Reviewed Original ResearchConceptsInternal standardClose retention timesLC-MS/MS studiesMultiple internal standardsTarget analytesLipidomics workflowsLipid standardsMS studiesNormalization of lipidsPeak areaAdductsLipid structureFeature findingAnalytesHuman plasmaBiological systemsLipid classesIndividual internal standardsEther-linked phosphatidylcholinesClinical utilityRetention timeClinical diagnosisQuantitation processLipid speciesUnderstanding of health