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
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
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