Dataset Information

LC-HRMS/MS Polysorbate Dataset from - PolyMatch: Novel Libraries, Algorithms and Visualizations for Discovering Polymers and Chemical Series

ABSTRACT: This is a dataset for Polysorbate 80 with iterative exclusion MS/MS applied on a LC-HRMS/MS Q-TOF platform (Agilent 6546). The corresponding interactive dataset can be found here: https://innovativeomics.com/datasets/polysorbate-beta. Polymers and chemical series are integral components of everyday products, ranging from plastics and emulsifiers to lubricants and detergents. The characterization of these materials at the molecular level is essential to understand their physicochemical properties and potential health impacts, considering factors such as the number of repeating units, chemical moieties, fatty acids, and degree of unsaturation. This study introduces a free open-source software PolyMatch, designed to annotate polysorbates, polysorbides, polyethylene glycols (PEGs), fatty acid esterified species, and related chemical species based on mass spectral and chromatographic patterns inherent in the repeating nature of chemical moieties. PolyMatch facilitates the generation of MS/MS libraries for polymeric chemical species characterization (with over 800,000 structures with associated fragment masses already built-in) and covers the entire liquid chromatography high-resolution mass spectrometry (LC-HRMS/MS) data-processing workflow. PolyMatch covers peak picking, blank filtering, annotation, data visualization, and sharing of interactive datasets via an html link to the community. The software was applied to a Tween 80 mixture, using liquid chromatography high-resolution tandem mass spectrometry (LC-HRMS/MS) on an Agilent 6546 Q-TOF instrument with iterative exclusion for comprehensive fragmentation coverage. PolyMatch automatically assigned 86 features with high confidence at the species level, 362 based on PEG containing fragments and accurate mass matching to a simulated polymer database, and over 10,000 based on being a member of a homologous series (3 or more) with CH2CH2O repeating units. The ease of use of PolyMatch and comprehensive coverage with species level assignment will contribute to the advancement of materials science, health research, and product development.

INSTRUMENT(S): 6546 Agilent Q-TOF

ORGANISM(S): Na

SUBMITTER: Krystal G. Pollitt David Weil Jeremy Koelmel