Analytical Chemistry

Interactive Software for Visualization of Non-Targeted Mass Spectrometry Data – FluoroMatch Visualizer

Authors

Abstract

There are thousands of different per- and polyfluoroalkyl substances (PFAS) in everyday products and in the environment. Discerning the abundance and diversity of PFAS is essential for understanding sources, fate, exposure routes, and the associated health impacts of PFAS. While comprehensive detection of PFAS requires use of non-targeted mass spectrometry, data-processing is time intensive and prone to error. While automated approaches can compile all mass spectrometric evidence (e.g., retention time, isotopic pattern, fragmentation, and accurate mass) and provide ranking or scoring metrics for annotations, confident assignment of structure often still requires extensive manual review of the data. To aid this process, we present FluoroMatch Visualizer which was developed to provide interactive visualizations which include normalized mass defect plots, retention time versus accurate mass plots, MS/MS fragmentation spectra, and tables of annotations and meta-data. All graphs and tables are interactive and have cross-filtering such that when a user selects a feature, all other visuals highlight the feature of interest. Several filtering options have been integrated into this novel data visualization tool, specifically with the capability to filter by PFAS chemical series, fragment(s), assignment confidence, and MS/MS file(s). FluoroMatch Visualizer is part of FluoroMatch Suite, which consists of FluoroMatch Modular, FluoroMatch Flow, and FluoroMatch Generator. FluoroMatch Visualizer enables annotations to be extensively validated, increasing annotation confidence. The resulting visualizations and datasets can be shared online in an interactive format for community based PFAS discovery. FluoroMatch visualizer holds potential to promote harmonization of non-targeted data-processing and interpretation throughout the PFAS scientific community.

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