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The US-EPA CompTox Chemicals Dashboard – A Key Player in the Domain of Open Science, Cheminformatics, and Online Databases supporting Non-Targeted Screening
Citation:
Williams, A., E. Ulrich, J. Pleil, A. Chao, C. Lowe, A. McEachran, AND J. Sobus. The US-EPA CompTox Chemicals Dashboard – A Key Player in the Domain of Open Science, Cheminformatics, and Online Databases supporting Non-Targeted Screening. Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy (Pittcon), Chicago, IL, March 01 - 05, 2020. https://doi.org/10.23645/epacomptox.13058564
Impact/Purpose:
Presentation given to the 2020 Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy (Pittcon) on the latest enhancements to the EPA CompTox Chemicals Dashboard to support mass spectrometry, incorporation of specific datasets, and the value of metadata and predicted fragmentation spectral matching to support structure identification.
Description:
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are improving exposure analyses by advancing means for identifying emerging contaminants in environmental matrices. However, confidence in structure identification of unknowns in NTA presents challenges to analytical chemists. Structure identification requires integration of complementary data types such as reference databases (either commercial or open databases), fragmentation prediction tools, and retention time prediction models. While the increasing number of free online databases supporting chemical structure verification and elucidation are valuable, known issues regarding data quality underscore the importance of careful data curation. One goal of our research is to optimize and implement structure identification functionality within the US EPA’s CompTox Chemicals Dashboard, an open chemistry resource and web application containing data for ~900,000 substances. Database searching using mass or formula-based inputs has been optimized for structure identification using “MS-Ready Structures”: de-salted, stripped of stereochemistry, and mixture separated to replicate the form of a chemical observed via HRMS. Functionality to conduct batch searching of molecular formulae and monoisotopic masses has also been implemented. This presentation will provide an overview of our latest enhancements to the dashboard to support mass spectrometry, incorporation of specific datasets (i.e. to support breath research and household dust analysis) and the value of metadata and predicted fragmentation spectral matching to support structure identification. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: The US-EPA CompTox Chemicals Dashboard – A Key Player in the Domain of Open Science, Cheminformatics, and Online Databases supporting Non-Targeted Screening
WILLIAMS_COMPTOX CHEMICALS DASHBOARD_PITTCON_V1.PDF (PDF, NA pp, 8416.023 KB, about PDF)