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20190825 - Non-targeted analysis supported by data and cheminformatics delivered via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019)
Citation:
Williams, A., A. Chao, T. Transue, T. Cathey, E. Ulrich, AND J. Sobus. 20190825 - Non-targeted analysis supported by data and cheminformatics delivered via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9894074
Impact/Purpose:
Presentation to the American Chemical Society fall meeting in August 2019. This presentation will review how the CompTox Chemicals Dashboard via its flexible search capabilities, rich data for ~900,000 chemical substances, and visualization approaches within this open chemistry resource provides a freely available software tool to support structure identification and NTA.
Description:
Non-targeted analysis (NTA) uses high-resolution mass spectrometry to better understand the identity of a wide variety of chemicals present in environmental samples (and other matrices). However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. Analysis of the resultant mass spectrometry information relies on cheminformatics to identify and rank chemicals and the US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) to address challenges related to this analysis. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will review how the CompTox Chemicals Dashboard via its flexible search capabilities, rich data for ~900,000 chemical substances, and visualization approaches within this open chemistry resource provides a freely available software tool to support structure identification and NTA. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: 20190825 - Non-targeted analysis supported by data and cheminformatics delivered via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019)
WILLIAMS_NTA SUPPORTED BY DATA VIA THE DASHBOARD_V2.PDF (PDF, NA pp, 4223.996 KB, about PDF)