2023
Novel perfluoroalkyl substances (PFAS) discovered in whole blood using automated non-targeted analysis of dried blood spots
Koelmel J, Lin E, Parry E, Stelben P, Rennie E, Godri Pollitt K. Novel perfluoroalkyl substances (PFAS) discovered in whole blood using automated non-targeted analysis of dried blood spots. The Science Of The Total Environment 2023, 883: 163579. PMID: 37100129, PMCID: PMC10247435, DOI: 10.1016/j.scitotenv.2023.163579.Peer-Reviewed Original ResearchMeSH KeywordsCarboxylic AcidsChromatography, LiquidEthersFemaleFluorocarbonsHumansInfant, NewbornPregnancyTandem Mass SpectrometryConceptsBlood spotsNovel perfluoroalkyl substancesHuman bloodVenous blood drawBlood spot cardsBlood spot samplesPerfluoroalkyl substancesPrenatal exposureBlood drawEnvironmental epidemiology studiesEpidemiology studiesFalse negative rateBloodLow false negative rateInvasive collection techniquesWhole bloodVulnerable populationsLiquid chromatography-high resolution tandem mass spectrometryUnderstanding of exposureSpot samplesSpot cardsHigh-resolution tandem mass spectrometryExposurePerfluoroalkyl ether carboxylic acidsScreening
2021
Optimization of a liquid chromatography-ion mobility-high resolution mass spectrometry platform for untargeted lipidomics and application to HepaRG cell extracts
da Silva KM, Iturrospe E, Heyrman J, Koelmel JP, Cuykx M, Vanhaecke T, Covaci A, van Nuijs ALN. Optimization of a liquid chromatography-ion mobility-high resolution mass spectrometry platform for untargeted lipidomics and application to HepaRG cell extracts. Talanta 2021, 235: 122808. PMID: 34517665, DOI: 10.1016/j.talanta.2021.122808.Peer-Reviewed Original ResearchConceptsDrift tube ion mobility spectrometryLiquid chromatography-high resolution mass spectrometryBiological samplesResolution mass spectrometry platformCollision cross section valuesReliable structural elucidationReversed-phase liquid chromatography columnsIon mobility spectrometryResolution mass spectrometryLiquid chromatography columnBox-Behnken designMass spectrometry platformMobility spectrometryThousands of lipidsStructural elucidationIon mobilityMass spectrometerLC methodologyLipid annotationsMost biological samplesTimes of ionsMass spectrometryPeak capacityChromatography columnRetention factorsA Novel Technique for Redox Lipidomics Using Mass Spectrometry: Application on Vegetable Oils Used to Fry Potatoes
Koelmel JP, Aristizabal-Henao JJ, Ni Z, Fedorova M, Kato S, Otoki Y, Nakagawa K, Lin EZ, Pollitt K, Vasiliou V, Guingab JD, Garrett TJ, Williams TL, Bowden JA, Penumetcha M. A Novel Technique for Redox Lipidomics Using Mass Spectrometry: Application on Vegetable Oils Used to Fry Potatoes. Journal Of The American Society For Mass Spectrometry 2021, 32: 1798-1809. PMID: 34096708, DOI: 10.1021/jasms.1c00150.Peer-Reviewed Original ResearchMeSH KeywordsChromatography, LiquidCookingLipidomicsOxidation-ReductionPlant OilsSolanum tuberosumTandem Mass SpectrometryFluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality
Koelmel JP, Stelben P, McDonough CA, Dukes DA, Aristizabal-Henao JJ, Nason SL, Li Y, Sternberg S, Lin E, Beckmann M, Williams AJ, Draper J, Finch JP, Munk JK, Deigl C, Rennie EE, Bowden JA, Godri Pollitt KJ. FluoroMatch 2.0—making automated and comprehensive non-targeted PFAS annotation a reality. Analytical And Bioanalytical Chemistry 2021, 414: 1201-1215. PMID: 34014358, PMCID: PMC10228292, DOI: 10.1007/s00216-021-03392-7.Peer-Reviewed Original ResearchChromatography, LiquidEnvironmental MonitoringEnvironmental PollutantsFluorocarbonsSoftwareTandem Mass Spectrometry
2019
Re-modeling of foliar membrane lipids in a seagrass allows for growth in phosphorus-deplete conditions
Koelmel J, Campbell J, Guingab-Cagmat J, Meke L, Garrett T, Stingl U. Re-modeling of foliar membrane lipids in a seagrass allows for growth in phosphorus-deplete conditions. PLOS ONE 2019, 14: e0218690. PMID: 31774814, PMCID: PMC6880972, DOI: 10.1371/journal.pone.0218690.Peer-Reviewed Original ResearchMeSH KeywordsAquatic OrganismsChromatography, LiquidHydrocharitaceaeLipidomicsMembrane LipidsPhosphorusPlant LeavesTandem Mass SpectrometryConceptsSulfoquinovosyl diacylglycerolCertain speciesPhosphorus-depleted conditionsLeaves of plantsGalactolipid digalactosyldiacylglycerolMost speciesHigh-resolution tandem mass spectrometryLeaf membranesPhosphorus contentMembrane lipidsSeagrassSpeciesEnvironmental availabilityDiacylglyceryltrimethylhomoserineDigalactosyldiacylglycerolLeavesElemental availabilityTandem mass spectrometryStructural differencesLiquid chromatography-high resolution tandem mass spectrometryGlucuronosyldiacylglycerolMass spectrometryTurtlegrassLow phosphorus contentPlantsSoftware 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 ResearchMeSH KeywordsAlgorithmsChromatography, High Pressure LiquidHumansLipidsSoftwareTandem Mass SpectrometryConceptsInternal 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 healthLipidomics for wildlife disease etiology and biomarker discovery: a case study of pansteatitis outbreak in South Africa
Koelmel J, Ulmer C, Fogelson S, Jones C, Botha H, Bangma J, Guillette T, Luus-Powell W, Sara J, Smit W, Albert K, Miller H, Guillette M, Olsen B, Cochran J, Garrett T, Yost R, Bowden J. Lipidomics for wildlife disease etiology and biomarker discovery: a case study of pansteatitis outbreak in South Africa. Metabolomics 2019, 15: 38. PMID: 30838461, PMCID: PMC11005104, DOI: 10.1007/s11306-019-1490-9.Peer-Reviewed Original ResearchMeSH KeywordsAnimalsAnimals, WildBiomarkersChromatography, LiquidDisease OutbreaksLipidomicsLipidsSouth AfricaTandem Mass SpectrometryTilapiaConceptsApplication of lipidomicsDiverse biological rolesWildlife studiesPossible disease mechanismsClasses of lipidsHigh-resolution tandem mass spectrometryLoskop DamBiological roleMozambique tilapiaCell deathMortality eventsPansteatitisLipidomicsOxidative damageDisease mechanismsAdipose tissuePromising biomarker candidatesBiomarker discoveryDisease etiologyTilapiaTandem mass spectrometryCeramideAquatic lifeLipidomeBiomarker candidates
2018
Examining heat treatment for stabilization of the lipidome
Koelmel J, Jones C, Ulmer C, Garrett T, Yost R, Schock T, Bowden J. Examining heat treatment for stabilization of the lipidome. Bioanalysis 2018, 10: 291-305. PMID: 29451398, DOI: 10.4155/bio-2017-0209.Peer-Reviewed Original ResearchConceptsLiquid chromatography-high resolution tandem mass spectrometryEnzymatic productResolution tandem mass spectrometryHigh-resolution tandem mass spectrometryLipid biomarker researchTandem mass spectrometryLipid-based biomarkersEnzyme stabilizerMass spectrometryLipid identificationHeat treatmentSample weighingFlash freezingHeat-treated samplesFlash-frozen samples
2017
LipidMatch: an automated workflow for rule-based lipid identification using untargeted high-resolution tandem mass spectrometry data
Koelmel J, Kroeger N, Ulmer C, Bowden J, Patterson R, Cochran J, Beecher C, Garrett T, Yost R. LipidMatch: an automated workflow for rule-based lipid identification using untargeted high-resolution tandem mass spectrometry data. BMC Bioinformatics 2017, 18: 331. PMID: 28693421, PMCID: PMC5504796, DOI: 10.1186/s12859-017-1744-3.Peer-Reviewed Original ResearchMeSH KeywordsAlgorithmsAutomationChromatography, High Pressure LiquidHumansLipidsMolecular WeightSoftwareTandem Mass SpectrometryConceptsLipid identificationNumerous biological functionsHigh-resolution tandem mass spectrometry dataMass spectrometry workflowsUncharacterized adductsBiological functionsLipid typeStructural detailsLipid-based biomarkersPathway perturbationsTandem mass spectrometry dataSpectral similarity scoreCorrect annotationLipid speciesMass spectrometry dataLiquid chromatography-tandem mass spectrometry (LC-MS/MS) workflowSilico FragmentMass spectrometry experimentsLipid candidatesEtiology of diseaseLipid moleculesAnnotationFatty acyl constituentsBiomarker discoveryDisease etiologyA Robust Lipidomics Workflow for Mammalian Cells, Plasma, and Tissue Using Liquid-Chromatography High-Resolution Tandem Mass Spectrometry
Ulmer C, Patterson R, Koelmel J, Garrett T, Yost R. A Robust Lipidomics Workflow for Mammalian Cells, Plasma, and Tissue Using Liquid-Chromatography High-Resolution Tandem Mass Spectrometry. Methods In Molecular Biology 2017, 1609: 91-106. PMID: 28660577, PMCID: PMC6170197, DOI: 10.1007/978-1-4939-6996-8_10.Peer-Reviewed Original ResearchMeSH KeywordsBiomarkersChromatography, High Pressure LiquidChromatography, LiquidLipidsMetabolomicsSoftwareStatistics as TopicTandem Mass SpectrometryWorkflowConceptsHigh-resolution mass spectrometryLipid coverageMass spectrometryResolution tandem mass spectrometryLiquid chromatographyTandem mass spectrometric approachMass spectrometric approachTandem mass spectrometryIdentification of lipidsHigh sample throughputLipidomics workflowsPerformance liquid chromatographyNatural productsSpectrometric approachFatty acid acyl chainsSample preparationStructural diversityDrug discoverySample throughputAcyl chainsSpectrometryLipidomicsSample typesUntargeted lipidomicsChromatographyCommon cases of improper lipid annotation using high-resolution tandem mass spectrometry data and corresponding limitations in biological interpretation
Koelmel J, Ulmer C, Jones C, Yost R, Bowden J. Common cases of improper lipid annotation using high-resolution tandem mass spectrometry data and corresponding limitations in biological interpretation. Biochimica Et Biophysica Acta (BBA) - Molecular And Cell Biology Of Lipids 2017, 1862: 766-770. PMID: 28263877, PMCID: PMC5584053, DOI: 10.1016/j.bbalip.2017.02.016.Peer-Reviewed Original ResearchLipidPioneer : A Comprehensive User-Generated Exact Mass Template for Lipidomics
Ulmer C, Koelmel J, Ragland J, Garrett T, Bowden J. LipidPioneer : A Comprehensive User-Generated Exact Mass Template for Lipidomics. Journal Of The American Society For Mass Spectrometry 2017, 28: 562-565. PMID: 28074328, PMCID: PMC5557379, DOI: 10.1007/s13361-016-1579-6.Peer-Reviewed Original ResearchMeSH KeywordsCD4-Positive T-LymphocytesDatabases, ChemicalHumansJurkat CellsLipidsSoftwareTandem Mass SpectrometryWorkflowConceptsLipid speciesMass spectrometric techniquesNumber of carbonsUnique lipid speciesMass spectrometric analysisLipid oxidation productsMolecular formulaExact massCompound DiscovererChromatographic separationOxidation productsSpectrometric techniquesSample matrixLipid class levelsZ valuesAdduct massesLipid librarySpectrometric analysisDegree of unsaturationInclusion listIsotopic patternsEther-linked lipidsFragmentation experimentsBiological systemsFatty acyl constituents