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20191103 - US-EPA CompTox Chemicals Dashboard as a web-based data resource to help identify contaminants in water (SETAC NA)
Citation:
Williams, A., J. Sobus, AND E. Ulrich. 20191103 - US-EPA CompTox Chemicals Dashboard as a web-based data resource to help identify contaminants in water (SETAC NA). Society of Environmental Toxicology and Chemistry NA 40th annual meeting, Toronto, Ontario, CANADA, November 03 - 07, 2019. https://doi.org/10.23645/epacomptox.11310680
Impact/Purpose:
Abstract and poster for submission to Society of Environmental Toxicology and Chemistry (SETAC) 40th annual meeting in Nov 2019. This presentation will review how the freely available CompTox Chemicals Dashboard application can be utilized to support structure identification using mass spectrometry and our efforts to enhance the application using computational spectral fragmentation and access to predicted data such as relative retention time index values and computed collision cross section values to support ion mobility spectrometry.
Description:
Non-targeted screening, targeted screening and suspect screening, as well as “Known Unknowns” and “Unknown Unknowns” are now common terms in the field of water analysis. While mass spectrometry data processing can be highly automated, the identification of chemicals from the resulting extracted masses, formulae or fragmentation patterns utilizes reference spectral libraries or ranking of tentative candidate lists from large structure libraries. The US-EPA CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard) provides access to data for ~875,000 substances, searchable by mass and formula and then ranked using associated meta-data. Cheminformatics approaches are also utilized to provide mapped relationships between individual substances and their “MS-Ready” (desalted, non-stereospecific) forms. This presentation will review how the freely available Dashboard application can be utilized to support structure identification using mass spectrometry and our efforts to enhance the application using computational spectral fragmentation and access to predicted data such as relative retention time index values and computed collision cross section values to support ion mobility spectrometry. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: 20191103 - US-EPA CompTox Chemicals Dashboard as a web-based data resource to help identify contaminants in water (SETAC NA)
WILLIAMS_DASHBOARD AS A WEB-BASED RESOURCE FOR CONTAMINANTS IN WATER.PDF (PDF, NA pp, 1113.572 KB, about PDF)