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
2017
LipidPioneer : A Comprehensive User-Generated Exact Mass Template for Lipidomics
Ulmer C, Koelmel J, Ragland J, Garrett T, Bowden J. LipidPioneer : A Comprehensive User-Generated Exact Mass Template for Lipidomics. Journal Of The American Society For Mass Spectrometry 2017, 28: 562-565. PMID: 28074328, PMCID: PMC5557379, DOI: 10.1007/s13361-016-1579-6.Peer-Reviewed Original ResearchConceptsLipid speciesMass spectrometric techniquesNumber of carbonsUnique lipid speciesMass spectrometric analysisLipid oxidation productsMolecular formulaExact massCompound DiscovererChromatographic separationOxidation productsSpectrometric techniquesSample matrixLipid class levelsZ valuesAdduct massesLipid librarySpectrometric analysisDegree of unsaturationInclusion listIsotopic patternsEther-linked lipidsFragmentation experimentsBiological systemsFatty acyl constituents