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Structure Identification Using High Resolution Mass Spectrometry Data and the EPAs Chemistry Dashboard (ACS Fall meeting)
Citation:
Williams, A., J. Sobus, M. Strynar, E. Ulrich, Chris Grulke, J. Edwards, J. Smith, J. Foster, AND D. Lyons. Structure Identification Using High Resolution Mass Spectrometry Data and the EPAs Chemistry Dashboard (ACS Fall meeting). Presented at ACS Fall Meeting, Philadelphia, PA, August 21 - 25, 2016. https://doi.org/10.23645/epacomptox.5063230
Impact/Purpose:
presentation at ACS Fall meeting ANYL session on Emerging Mass Spectrometry Trends in Support of Agricultural Research and Development on the topic of Structure Identification Using High Resolution Mass Spectrometry Data and the EPA’s Chemistry Dashboard
Description:
The iCSS Chemistry Dashboard is a publicly accessible dashboard provided by the National Center for Computation Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and ExpoCast). The available data and searches provide a valuable path to structure identification using mass spectrometry as the source data. With an underlying database of over 720,000 chemicals, the dashboard has already been used to assist in identifying chemicals present in house dust. However, it can also be applied to many other purposes, e.g., the identification of agrochemicals in waste streams. This presentation will provide a review of the EPA’s platform and underlying algorithms used for the purpose of compound identification using high-resolution mass spectrometry data. We will also discuss progress towards a high-throughput non-targeted analysis platform for use by the mass spectrometry community. This abstract does not reflect U.S. EPA policy.
URLs/Downloads:
DOI: Structure Identification Using High Resolution Mass Spectrometry Data and the EPAs Chemistry Dashboard (ACS Fall meeting)
WILLIAMS_ACS_FALL_ABSTRACT_5_STRUCT_IDENT_FINAL.PDF (PDF, NA pp, 21.009 KB, about PDF)
STRUCTURE IDENTIFICATION USING HIGH RESOLUTION MASS SPECTROMETRY DATA_0821_2016_FINAL.PDF (PDF, NA pp, 2868.834 KB, about PDF)