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Prioritizing Chemical Candidates from Non-targeted Analysis Using Metadata, Spectral Similarity, and Hazard Scoring

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Summary

The INTERPRET NTA tool enhances non-targeted analysis (NTA) by integrating chemical data for improved contaminant identification. This new approach aids researchers in reviewing and reporting NTA results more efficiently and defensibly.

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Area of Science:

  • Environmental Chemistry
  • Analytical Chemistry
  • Mass Spectrometry

Background:

  • Non-targeted analysis (NTA) using high-resolution mass spectrometry (HRMS) is crucial for identifying emerging contaminants.
  • Standardization of NTA methods is lacking, leading to uncertainties in results.
  • The US Environmental Protection Agency (US EPA) developed INTERPRET NTA to address these challenges.

Purpose of the Study:

  • To introduce and demonstrate the enhanced functionalities of the INTERPRET NTA tool for retrieving and interpreting chemical results.
  • To showcase INTERPRET NTA's capability to integrate diverse US EPA chemical databases.
  • To validate the tool's effectiveness using real-world environmental data.

Main Methods:

  • INTERPRET NTA integrates chemical metadata (AMOS), predicted spectra (DSSTox), and hazard values (CHM) from US EPA resources.
  • The tool was tested using de facto water reuse study data containing 77 known chemicals.
  • Interactive visualizations were employed to facilitate data review and candidate highlighting.

Main Results:

  • Known chemicals demonstrated significantly higher scores for metadata, MS2, and hazard compared to false positives (99.0%, 80.5%, and 92.0% respectively).
  • INTERPRET NTA successfully retrieved and interpreted chemical information, aiding in the identification of relevant compounds.
  • Visualizations within the tool enhance the integration and review of complex NTA data.

Conclusions:

  • INTERPRET NTA provides a robust platform for defensible and efficient review and reporting of NTA data.
  • The tool's ability to integrate multiple data sources and provide interactive visualizations improves the interpretation of NTA results.
  • INTERPRET NTA is poised for public release, offering a valuable resource for environmental contaminant research.