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PolyMatch: Novel Libraries, Algorithms, and Visualizations for Discovering Polymers and Chemical Series
Jeremy P Koelmel1, Paul Stelben1, Nicholas Oranzi2
1School of Public Health, Yale University, New Haven, Connecticut 06520, United States.
Journal of the American Society for Mass Spectrometry
|February 1, 2024
Summary
A new software, PolyMatch, aids in characterizing polymers like polyethylene glycols (PEGs) and polysorbates using mass spectrometry. This tool enhances understanding of polymer properties and potential health impacts in various products.
Area of Science:
- Analytical Chemistry
- Polymer Science
- Computational Chemistry
Background:
- Polymers are ubiquitous in consumer products, necessitating detailed molecular characterization for understanding properties and health implications.
- Key polymer characteristics include repeating units, chemical moieties, functional groups, and unsaturation levels.
Purpose of the Study:
- To introduce PolyMatch, a free, open-source, vendor-neutral software for annotating polymers.
- To facilitate the characterization of polysorbates, polyethylene glycols (PEGs), and related species using mass spectral and chromatographic data.
- To support the entire liquid chromatography-high-resolution mass spectrometry (LC-HRMS/MS) data processing workflow.
Main Methods:
- Development and application of the PolyMatch software for polymer annotation.
- Utilized mass spectral and chromatographic patterns inherent in polymer repeating units.
- Employed LC-HRMS/MS with iterative exclusion for comprehensive fragmentation analysis on a Tween 80 mixture.
Main Results:
- PolyMatch automatically assigned 86 features with high confidence at the species level.
- 362 features were assigned based on polyethylene glycol (PEG) fragments and accurate mass matching.
- Over 10,000 features were identified as members of homologous series with ethylene oxide repeating units.
Conclusions:
- PolyMatch provides comprehensive, species-level assignment for polymer characterization.
- The software's ease of use and broad coverage are expected to advance materials science, health research, and product development.
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