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-drivenDiseaseLandfill Gas: A Major Pathway for Neutral Per- and Polyfluoroalkyl Substance (PFAS) Release
Lin A, Thompson J, Koelmel J, Liu Y, Bowden J, Townsend T. Landfill Gas: A Major Pathway for Neutral Per- and Polyfluoroalkyl Substance (PFAS) Release. Environmental Science & Technology Letters 2024, 11: 730-737. DOI: 10.1021/acs.estlett.4c00364.Peer-Reviewed Original ResearchNeutral polyfluoroalkyl substancesPolyfluoroalkyl substancesFluorotelomer alcoholsLandfill gasLandfill leachateMunicipal solid waste landfillsSecondary fluorotelomer alcoholIonic PFASsSolid waste landfillsIssue of environmental pollutionXAD-2 resinLandfilled refuseWaste landfillsFluorotelomerLandfillEnvironmental pollutionXAD-2LeachatePolyfluoroalkylConsumer productsSampling approachMajor pathwaysFluorotelomer olefinsPollutionPerfluoroalkylPolyMatch: Novel Libraries, Algorithms, and Visualizations for Discovering Polymers and Chemical Series
Koelmel J, Stelben P, Oranzi N, Kummer M, Godri D, Qi J, Rennie E, Lin E, Weil D, Pollitt K. PolyMatch: Novel Libraries, Algorithms, and Visualizations for Discovering Polymers and Chemical Series. Journal Of The American Society For Mass Spectrometry 2024, 35: 413-420. PMID: 38301121, DOI: 10.1021/jasms.3c00313.Peer-Reviewed Original ResearchAccurate mass matchingChemical moietiesQ-TOF instrumentMS/MS libraryPolymer databaseSeries polymersEsterified speciesLC-HRMS/MSHomologous seriesMass matchingFunctional groupsRepeat unitsAdvancement of materials sciencePolyethylene glycolContaining fragmentsMaterials scienceMoietyDegree of unsaturationPolymerPhysicochemical propertiesChemical speciesFragment coverageHTML linksIterative exclusionMolecular levelAssessment of wood smoke induced pulmonary toxicity in normal- and chronic bronchitis-like bronchial and alveolar lung mucosa models at air–liquid interface
Upadhyay S, Rahman M, Rinaldi S, Koelmel J, Lin E, Mahesh P, Beckers J, Johanson G, Pollitt K, Palmberg L, Irmler M, Ganguly K. Assessment of wood smoke induced pulmonary toxicity in normal- and chronic bronchitis-like bronchial and alveolar lung mucosa models at air–liquid interface. Respiratory Research 2024, 25: 49. PMID: 38245732, PMCID: PMC10799428, DOI: 10.1186/s12931-024-02686-5.Peer-Reviewed Original ResearchConceptsWood smokeBiomass fuel burningHuman primary bronchial epithelial cellsSecretion levels of proinflammatory cytokinesLevels of proinflammatory cytokinesPrimary bronchial epithelial cellsTumor necrosis factor-aAir-liquid interfacePrimary ciliary dyskinesiaHousehold air pollutionHighest increased riskBackgroundChronic obstructive pulmonary diseaseBronchial epithelial cellsChronic respiratory disordersPassive samplingToxicological end pointsAssociated with COPDExposed to WSObstructive pulmonary diseaseTobacco smoke exposureAir pollutionWS exposureExposure induced changesPulmonary toxicityAcute phase response
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 ResearchConceptsBlood 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 acidsScreeningHuman Activities Shape Indoor Volatile Chemistry
Aksenov A, Koelmel J, Lin E, Melnik A, Vance M, Farmer D, Pollitt K. Human Activities Shape Indoor Volatile Chemistry. Environmental Science & Technology Letters 2023, 10: 965-975. DOI: 10.1021/acs.estlett.2c00952.Peer-Reviewed Original ResearchWearable Passive Samplers for Assessing Environmental Exposure to Organic Chemicals: Current Approaches and Future Directions
Okeme J, Koelmel J, Johnson E, Lin E, Gao D, Pollitt K. Wearable Passive Samplers for Assessing Environmental Exposure to Organic Chemicals: Current Approaches and Future Directions. Current Environmental Health Reports 2023, 10: 84-98. PMID: 36821032, DOI: 10.1007/s40572-023-00392-w.Peer-Reviewed Original ResearchConceptsPassive samplersOrganic chemicalsExposure assessmentHigh-throughput chemical analysisSemi-volatile organic chemicalsComplex mixturesChemical analysisEnvironmental health researchEnvironmental contaminantsPopulation scaleMonitoring approachActive air samplingQuantitative exposure assessmentEvaluation of exposureCompositional diversityAnalytical challengesHundreds of chemicalsPersonal exposurePopulation levelExposure estimatesSamplerActive samplersEnvironmental chemicalsContaminantsDynamic mixture
2022
Personal air pollutant exposure monitoring in South African children in the VHEMBE birth cohort
DeLay K, Lin EZ, Koelmel JP, Bornman R, Obida M, Chevrier J, Godri Pollitt KJ. Personal air pollutant exposure monitoring in South African children in the VHEMBE birth cohort. Environment International 2022, 170: 107524. PMID: 36260950, PMCID: PMC9982749, DOI: 10.1016/j.envint.2022.107524.Peer-Reviewed Original ResearchConceptsBirth cohortMalaria controlEnvironment (MACE) birth cohortVenda Health ExaminationEnvironmental exposuresBurden of diseaseIndoor residual sprayingSouth African childrenHousehold air pollutionMiddle-income countriesHealth examinationNon-invasive methodAfrican childrenPersonal exposure assessmentResidual sprayingExposure levelsPersonal exposureExposure assessmentExposure monitoringRural regionsChildrenHigh exposureEnvironmental contaminantsCohortExposureIntroducing the Lipidomics Minimal Reporting Checklist
McDonald JG, Ejsing CS, Kopczynski D, Holčapek M, Aoki J, Arita M, Arita M, Baker ES, Bertrand-Michel J, Bowden JA, Brügger B, Ellis SR, Fedorova M, Griffiths WJ, Han X, Hartler J, Hoffmann N, Koelmel JP, Köfeler HC, Mitchell TW, O’Donnell V, Saigusa D, Schwudke D, Shevchenko A, Ulmer CZ, Wenk MR, Witting M, Wolrab D, Xia Y, Ahrends R, Liebisch G, Ekroos K. Introducing the Lipidomics Minimal Reporting Checklist. Nature Metabolism 2022, 4: 1086-1088. PMID: 35934691, DOI: 10.1038/s42255-022-00628-3.Peer-Reviewed Original ResearchCharacterizing 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 exposuresOccurrence and contamination profile of legacy and emerging per- and polyfluoroalkyl substances (PFAS) in Belgian wastewater using target, suspect and non-target screening approaches
Jeong Y, Da Silva KM, Iturrospe E, Fuiji Y, Boogaerts T, van Nuijs ALN, Koelmel J, Covaci A. Occurrence and contamination profile of legacy and emerging per- and polyfluoroalkyl substances (PFAS) in Belgian wastewater using target, suspect and non-target screening approaches. Journal Of Hazardous Materials 2022, 437: 129378. PMID: 35897185, DOI: 10.1016/j.jhazmat.2022.129378.Peer-Reviewed Original ResearchConceptsWastewater treatment plantsTreatment plantsAqueous filmMass loadNon-target screening approachPolyfluoroalkyl substancesWastewaterComprehensive investigationFoamPerfluorooctanoic acidFluorotelomer carboxylic acidFilmsHigher valuesPerfluorobutanoic acidPredominant PFASsLoadNon-target screeningConfidence levelCatchment areaNon-target screening methodInteractive software for visualization of nontargeted mass spectrometry data—FluoroMatch visualizer
Koelmel J, Stelben P, Godri D, Qi J, McDonough C, Dukes D, Aristizabal-Henao J, Bowden J, Sternberg S, Rennie E, Pollitt K. Interactive software for visualization of nontargeted mass spectrometry data—FluoroMatch visualizer. Exposome 2022, 2: osac006. DOI: 10.1093/exposome/osac006.Peer-Reviewed Original ResearchData processingOpen source free softwareData visualization toolsInteractive visualizationInteractive softwareVisualization toolsFeatures of interestFree softwareFiltering optionsVisualizerAnnotationManual reviewSoftwareVisualizationAnnotation confidenceInteractive formatExtensive manual reviewAssignment confidenceMetadataProcessingUsersNontargeted mass spectrometryDatasetGraphTableAn 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 ResearchFluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis
Stelben P, Koelmel J, Mcdonough C, Dukes D, Aristizabal Henao J, Nason S, Li Y, Sternberg S, Lin E, Beckmann M, Williams A, Draper J, Finch J, Deigl C, Rennie E, Bowden J, Pollitt K. FluoroMatch: A Comprehensive Software for Non-Targeted PFAS Analysis. ISEE Conference Abstracts 2021, 2021 DOI: 10.1289/isee.2021.p-613.Peer-Reviewed Original ResearchPersonal External Exposomes from Around the World
Koelmel J, Lin E, Guo P, Stelben P, Zhou J, Delay K, Williams A, Zhou Y, Bornman R, Obida M, Chevrier J, Shi X, Tang S, Godri Pollitt K. Personal External Exposomes from Around the World. ISEE Conference Abstracts 2021, 2021 DOI: 10.1289/isee.2021.p-139.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 factorsQuality control requirements for the correct annotation of lipidomics data
Köfeler HC, Eichmann TO, Ahrends R, Bowden JA, Danne-Rasche N, Dennis EA, Fedorova M, Griffiths WJ, Han X, Hartler J, Holčapek M, Jirásko R, Koelmel JP, Ejsing CS, Liebisch G, Ni Z, O’Donnell V, Quehenberger O, Schwudke D, Shevchenko A, Wakelam MJO, Wenk MR, Wolrab D, Ekroos K. Quality control requirements for the correct annotation of lipidomics data. Nature Communications 2021, 12: 4771. PMID: 34362906, PMCID: PMC8346590, DOI: 10.1038/s41467-021-24984-y.Peer-Reviewed Original ResearchExploring personal chemical exposures in China with wearable air pollutant monitors: A repeated-measure study in healthy older adults in Jinan, China
Guo P, Lin EZ, Koelmel JP, Ding E, Gao Y, Deng F, Dong H, Liu Y, Cha Y, Fang J, Shi X, Tang S, Godri Pollitt KJ. Exploring personal chemical exposures in China with wearable air pollutant monitors: A repeated-measure study in healthy older adults in Jinan, China. Environment International 2021, 156: 106709. PMID: 34153889, DOI: 10.1016/j.envint.2021.106709.Peer-Reviewed Original ResearchConceptsVolatile organic compoundsPolycyclic aromatic hydrocarbonsAirborne chemical contaminantsPersonal exposure profilesPassive air samplersOrganic compoundsPassive samplersChemical classesChemical contaminantsChemical analysisPersonal chemical exposureCertain polycyclic aromatic hydrocarbonsChemical exposureAirborne compoundsAirborne contaminantsCompoundsAromatic hydrocarbonsContaminantsAir monitoring sitesComprehensive characterizationPhthalateNitroaromaticsRepeated-measures studyAir samplerNitrobenzeneA 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 Research