2024
PolyMatch: 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 level
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 responsesAssessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study
Koelmel JP, Lin EZ, DeLay K, Williams AJ, Zhou Y, Bornman R, Obida M, Chevrier J, Pollitt K. Assessing the External Exposome Using Wearable Passive Samplers and High-Resolution Mass Spectrometry among South African Children Participating in the VHEMBE Study. Environmental Science And Technology 2022, 56: 2191-2203. PMID: 35089017, DOI: 10.1021/acs.est.1c06481.Peer-Reviewed Original ResearchConceptsHigh-resolution mass spectrometryMass spectrometryAirborne chemical exposuresPassive samplersVenda Health ExaminationChemical exposureChildren's personal exposureSpectrometryPersonal exposureChemicalsMolecular levelSouth African childrenMiddle-income countriesHealth examinationExternal exposomeCombustion productsAfrican childrenAirborne chemicalsHealth effectsEnvironmental exposuresDyeAssessment periodPlasticizerExposureDichlorodiphenyldichloroethane
2020
Environmental lipidomics: understanding the response of organisms and ecosystems to a changing world
Koelmel JP, Napolitano MP, Ulmer CZ, Vasiliou V, Garrett TJ, Yost RA, Prasad MNV, Godri Pollitt KJ, Bowden JA. Environmental lipidomics: understanding the response of organisms and ecosystems to a changing world. Metabolomics 2020, 16: 56. PMID: 32307636, DOI: 10.1007/s11306-020-01665-3.Peer-Reviewed Original ResearchConceptsNutrient cyclesEnvironmental stressorsDiverse biological rolesEnvironmental changesResponse of organismsEssential biological functionsHistorical environmental changesAnthropogenic induced changesClass of moleculesMillions of yearsLipidomics applicationsClimate changeBiological functionsMechanisms of toxicityBiological roleEcosystem responsesChemical environmentDirect targetPersistent compoundsCertain lipidsMolecular levelOrganismsGlobal climate changeMembrane fluidityMost toxins