2024
High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage
Lai Y, Koelmel J, Walker D, Price E, Papazian S, Manz K, Castilla-Fernández D, Bowden J, Nikiforov V, David A, Bessonneau V, Amer B, Seethapathy S, Hu X, Lin E, Jbebli A, McNeil B, Barupal D, Cerasa M, Xie H, Kalia V, Nandakumar R, Singh R, Tian Z, Gao P, Zhao Y, Froment J, Rostkowski P, Dubey S, Coufalíková K, Seličová H, Hecht H, Liu S, Udhani H, Restituito S, Tchou-Wong K, Lu K, Martin J, Warth B, Pollitt K, Klánová J, Fiehn O, Metz T, Pennell K, Jones D, Miller G. High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage. Environmental Science And Technology 2024, 58: 12784-12822. PMID: 38984754, PMCID: PMC11271014, DOI: 10.1021/acs.est.4c01156.Peer-Reviewed Original ResearchHigh-resolution mass spectrometryChemical spaceCoverage of chemical spaceMass spectrometryAccurate mass measurementsChemical space coverageNon-target approachHuman exposomeAnalytical workflowMass measurementsDisease outcomeGenetic driversSpectrometryHarmonized workflowMulti-omics integrationRetrospective validationCare providersChemistsMetabolomicsSpace coverageBiomoleculesHypothesis-drivenDisease
2022
Characterizing the external exposome using passive samplers—comparative assessment of chemical exposures using different wearable form factors
Lin EZ, Nichols A, Zhou Y, Koelmel JP, Godri Pollitt KJ. Characterizing the external exposome using passive samplers—comparative assessment of chemical exposures using different wearable form factors. Journal Of Exposure Science & Environmental Epidemiology 2022, 33: 558-565. PMID: 35840784, DOI: 10.1038/s41370-022-00456-3.Peer-Reviewed Original ResearchConceptsPassive air samplersGas chromatography-high resolution mass spectrometryPassive samplersHigh-resolution mass spectrometryResolution mass spectrometryAirborne organic contaminantsAirborne chemical contaminantsOrganic contaminantsChemical exposureMass spectrometryAir samplerChemical contaminantsPersonal chemical exposureAirborne contaminantsActive samplersPersonal exposureContaminantsType of exposureSampler positionsEpidemiological studiesAirborne exposureExternal exposomeHousehold productsChestEnvironmental exposuresAn 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
2021
50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children
Koelmel J, Lin E, Delay K, Williams A, Zhou Y, Bornman R, Obida M, Chevrier J, Godri Pollitt K. 50 chemical exposures of concern discovered using wearable passive samplers and gas chromatography high-resolution mass spectrometry in South African children. ISEE Conference Abstracts 2021, 2021 DOI: 10.1289/isee.2021.o-lt-106.Peer-Reviewed Original ResearchOptimization 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 ResearchHead, Shoulders, Knees, and Toes: Placement of Wearable Passive Samplers Alters Exposure Profiles Observed
Koelmel JP, Lin EZ, Nichols A, Guo P, Zhou Y, Pollitt K. Head, Shoulders, Knees, and Toes: Placement of Wearable Passive Samplers Alters Exposure Profiles Observed. Environmental Science And Technology 2021, 55: 3796-3806. PMID: 33625210, DOI: 10.1021/acs.est.0c05522.Peer-Reviewed Original ResearchConceptsSemivolatile organic compoundsOrganic compoundsGas chromatography-high resolution mass spectrometryPassive samplersHigh-resolution mass spectrometryVolatile organic compoundsPersonal exposure profilesChemicals of concernMass spectrometryChemicalsExposure dynamicsExposure profilesCompoundsMajor risk factorComprehensive characterizationPersonal exposureAirborne contaminantsContaminant exposureRisk factorsInhalation routeEpidemiological studiesChemical exposureSpectrometrySamplerParticipants' wrists
2020
Quantifying Oxidized Lipids in Oven Fried and Deep Fried Potatoes: A Three-Way Analysis by LOI, Chemical Assays, and Lipidomics
Williams T, Plummer P, Blackburn M, Garrett T, Vasiliou V, Koelmel J, Penumetcha M. Quantifying Oxidized Lipids in Oven Fried and Deep Fried Potatoes: A Three-Way Analysis by LOI, Chemical Assays, and Lipidomics. Current Developments In Nutrition 2020, 4: nzaa052_058. PMCID: PMC7258046, DOI: 10.1093/cdn/nzaa052_058.Peer-Reviewed Original ResearchLipid oxidation indicesChemical assaysConjugated trienesConjugated dienesLipid oxidationStandard chemical methodsChemical methodsStandard chemical assaysMass spectrometryWalnut oilOxidationType of oilP-anisidine valuesMore oxidationOil samplesToxic chemicalsLipidomic analysisOxidation indexOlive oilOxidized lipidsLOI valueOilRelative amountsSpectrometryDiene
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 ResearchConceptsSulfoquinovosyl 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 contentPlants
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
A 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 ResearchConceptsHigh-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 lipidomicsChromatographyExpanding Lipidome Coverage Using LC-MS/MS Data-Dependent Acquisition with Automated Exclusion List Generation
Koelmel J, Kroeger N, Gill E, Ulmer C, Bowden J, Patterson R, Yost R, Garrett T. Expanding Lipidome Coverage Using LC-MS/MS Data-Dependent Acquisition with Automated Exclusion List Generation. Journal Of The American Society For Mass Spectrometry 2017, 28: 908-917. PMID: 28265968, PMCID: PMC5408749, DOI: 10.1007/s13361-017-1608-0.Peer-Reviewed Original ResearchHR-MS/MS spectraUltra-high performance liquid chromatographyResolution tandem mass spectrometryHigh-resolution tandem mass spectrometryPositive ion modeField of lipidomicsTandem mass spectrometryMS/MSIon modePerformance liquid chromatographyMS spectraLC-MS/MS dataMass spectrometryChromatographic elutionSequential injectionLiquid chromatographyTrace speciesMS dataUnique precursorDependent acquisitionBiomoleculesBiological systemsNumber of precursors