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Mass-Spectrometry Based Structure Identification of "Known-Unknowns" Using the EPA's CompTox Dashboard (ACS Spring National Meeting) 4 of 7
Citation:
McEachran, A., J. Sobus, AND A. Williams. Mass-Spectrometry Based Structure Identification of "Known-Unknowns" Using the EPA's CompTox Dashboard (ACS Spring National Meeting) 4 of 7. Presented at ACS Spring Meeting, San Francisco, CA, April 02 - 06, 2017.
Impact/Purpose:
Poster presentation at the ACS Spring meeting analytical division poster session
Description:
The CompTox Dashboard is a publicly accessible database provided by the National Center for Computational Toxicology at the US-EPA. The dashboard provides access to a database containing ~720,000 chemicals and integrates a number of our public-facing projects (e.g. ToxCast and ExpoCast). The available data provide a valuable foundation to mass-spectrometry based structure identification and the dashboard has already been used to assist in identifying chemicals present in environmental media including house dust and water. This poster will review the data and functionality available in the CompTox Dashboard to support structure identification using mass spectrometry data. Specifically, we have developed new approaches to rank-order hit lists of chemicals based on mass and formula-based searching and have demonstrated the value of functional use filtering as an additional confirmation criterion. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.