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Applications of the US EPA’s CompTox Dashboard to support structure identification and chemical forensics using mass spectrometry
Citation:
Williams, A., A. McEachran, J. Sobus, AND E. Schymanski. Applications of the US EPA’s CompTox Dashboard to support structure identification and chemical forensics using mass spectrometry. Presented at American Chemical Society Fall Meeting, Boston, MA, August 19 - 23, 2018. https://doi.org/10.23645/epacomptox.7841033
Impact/Purpose:
Abstract and presentation for American Chemical Society Fall Meeting 2018
Description:
High resolution mass spectrometry (HRMS) and non-targeted analysis (NTA) are of increasing interest in chemical forensics for the identification of emerging contaminants and chemical signatures of interest. At the US Environmental Protection Agency, our research using HRMS for non-targeted and suspect screening analyses utilizes databases and cheminformatics approaches that are applicable to chemical forensics. The CompTox Chemistry Dashboard is an open chemistry resource and web-based application containing data for ~760,000 substances. Basic functionality for searching through the data is provided through identifier searches, such as systematic name, trade names and CAS Registry Numbers. Advanced Search capabilities supporting mass spectrometry include mass and formula-based searches, combined substructure-mass searches and searching experimental mass spectral data against predicted fragmentation spectra. A specific type of data mapping in the underpinning database, using “MS-Ready” structures, has proven to be a valuable approach for structure identification that links structures that can be identified via HRMS with related substances in the form of salts, and other multi-component mixtures that are available in commerce. This presentation will provide an overview of the CompTox Chemistry Dashboard and demonstrate its utility for supporting structure identification and NTA in chemical forensics. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Applications of the US EPA’s CompTox Dashboard to support structure identification and chemical forensics using mass spectrometry
WILLIAMS_ACS CHEM FORENSICS.FINAL_M.PDF (PDF, NA pp, 2058.724 KB, about PDF)