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
2021
FluoroMatch 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 Research
2020
Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition
Koelmel JP, Paige MK, Aristizabal-Henao JJ, Robey NM, Nason SL, Stelben PJ, Li Y, Kroeger NM, Napolitano MP, Savvaides T, Vasiliou V, Rostkowski P, Garrett TJ, Lin E, Deigl C, Jobst K, Townsend TG, Pollitt K, Bowden JA. Toward Comprehensive Per- and Polyfluoroalkyl Substances Annotation Using FluoroMatch Software and Intelligent High-Resolution Tandem Mass Spectrometry Acquisition. Analytical Chemistry 2020, 92: 11186-11194. PMID: 32806901, PMCID: PMC11802340, DOI: 10.1021/acs.analchem.0c01591.Peer-Reviewed Original ResearchConceptsNumber of annotationsSoftware librarySoftware applicationsFile conversionData analysis softwareData acquisition methodsFeature filteringTandem mass spectrometry acquisitionAnnotationSoftwareData setsWide coveragePeak pickingAnalysis softwareUsersThroughputExtensive data setFilteringPickingRelated fragmentsSetLibraryEnvironmentRulesMass spectrometry acquisition
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