Novel Algorithms and Visualizations for Discovering Polymers and Chemical Series in Industrial and Environmental Applications

Importance of the Topic

Polymers and homologous chemical series are ubiquitous in products such as plastics detergents emulsifiers and lubricants. Characterization at the molecular level is critical to assess physicochemical behavior and potential health impacts. Mass spectrometric and chromatographic data reveal repeating structural patterns that can be leveraged for non-targeted analysis of complex mixtures. The PolyMatch workflow extends successful approaches in lipidomics and perfluorinated analysis to polysorbates and related polymer species.

Objectives and Overview

The study aims to develop novel algorithms and visual tools to discover polymer and chemical series in industrial and environmental samples. It presents PolyMatch modular workflows for data acquisition and processing transformation of raw MS and MS/MS data into annotated feature lists supported by extensive class libraries.

Methodology and Instrumentation

• Sample analysis by Agilent 6546 LC/Q-TOF using data dependent acquisition iterative exclusion and targeted MS/MS modes
• Library of over 150000 species spanning 16 polysorbate polysorbide and PEG classes with fragmentation rules
• Additional library of 64450 PEG species built on MS/MS PEG fragment patterns
• Data import from Agilent Mass Profiler or other peak picking software
• PolyMatch algorithms for file conversion blank filtering feature annotation and generation of custom libraries via PolyMatch Generator

Main Results and Discussion

The workflow integrates multiple lines of evidence including exact mass mass defect retention time homologous series grouping and MS/MS spectra to assign compound class and species. Dynamic visualizations in the PolyVI interface enable mass defect plots normalized to repeating units retention time versus m/z plots annotated MS/MS spectra and interactive fragment trace filters. A case example for polysorbate PEG series demonstrates clear separation of homologous clusters and confident annotation of fatty acid conjugates.

Benefits and Practical Applications of the Method

• Comprehensive non-targeted classification of polymeric mixtures using combined spectral and chromatographic evidence
• User friendly interface for rapid validation and exploration of complex datasets
• Extensive libraries support detection of known and novel species across environmental industrial and biomedical contexts
• Modularity allows extension to other classes such as PFAS and lipids

Future Trends and Potential Applications

Ongoing developments include enhanced EIC visualization isotopic pattern matching and statistical modules to improve quantitative coverage and confidence. Expansion of libraries and algorithms may enable real time monitoring of emerging polymer contaminants and broader applications in quality control and product development.

Conclusion

The PolyMatch workflow offers a robust platform for discovering and annotating polymer and chemical series in complex samples. By combining advanced algorithms comprehensive libraries and interactive visualizations it delivers deep molecular insights for industrial environmental and biological investigations.

References

• Koelmel JP Weil D Stelben P et al Novel Algorithms and Visualizations for Discovering Polymers and Chemical Series ASMS Poster TP090 2022