2025
FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry
Smolinski R, Koelmel J, Stelben P, Weil D, Godri D, Schiessel D, Kummer M, Stow S, Mohsin S, Royer L, McKenzie-Coe A, Lubinsky T, DeBord D, Chevallier O, Rennie E, Pollitt K, McDonough C. FluoroMatch IM: An Interactive Software for PFAS Analysis by Ion Mobility Spectrometry. Environmental Science And Technology 2025, 59: 6636-6648. PMID: 40133053, PMCID: PMC11984190, DOI: 10.1021/acs.est.4c13846.Peer-Reviewed Original ResearchConceptsCollision cross-sectionsNontargeted analysisAccurate mass matchingMass defect filteringIon mobility spectrometryHigh-resolution mass spectrometryPolyfluoroalkyl substance analysisPolyfluoroalkyl substancesMobility spectrometryDefect filteringNontargeted workflowsIon mobilityWastewater samplesMass matchingMass spectrometryPFAS analysisTrace levelsTarget annotationsComplex mixturesAnalytical chemistsIonsSpectrometryStandard mixEnvironmental samplesChemists
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
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