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The US-EPA CompTox Chemicals Dashboard – an online data integration hub supporting non-targeted analysis.
Citation:
Williams, A. AND C. Lowe. The US-EPA CompTox Chemicals Dashboard – an online data integration hub supporting non-targeted analysis. NTA Focused Topic Meeting (SETAC), Durham, NC, May 22 - 26, 2022. https://doi.org/10.23645/epacomptox.19781479
Impact/Purpose:
N/A
Description:
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are advancing the identification of emerging contaminants in environmental matrices, improving the means by which exposure analyses can be conducted. 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. 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. While the increasing number of free online databases are of value to support chemical structure verification and elucidation there are known issues regarding data quality and careful data curation is a very necessary part of the development of these resources. This presentation will provide an overview of our latest enhancements to the dashboard to support mass spectrometry, incorporation of specific datasets (e.g., to support breath research (the volatilome) 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 – an online data integration hub supporting non-targeted analysis.
FINAL POSTER_DASHBOARD DATA INTEGRATION HUB SUPPORTING NTA.PDF (PDF, NA pp, 1996.146 KB, about PDF)