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