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 responses