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Applications of the US EPA’s CompTox Chemicals Dashboard to Support Structure Identification and Chemical Forensics Using Mass Spectrometry
Citation:
Williams, A. AND A. McEachran. Applications of the US EPA’s CompTox Chemicals Dashboard to Support Structure Identification and Chemical Forensics Using Mass Spectrometry. Presented at Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy, Philadelphia, PA, March 17 - 21, 2019. https://doi.org/10.23645/epacomptox.7971110
Impact/Purpose:
Abstract and presentation or Pittcon Conference and Exposition March 2019 on the EPA's CompTox Chemicals Dashboard.
Description:
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized the detection of chemicals in complex matrices. However, data processing remains challenging due to the vast number of chemicals detected in samples, software and computational requirements of data processing, and inherent uncertainty in confidently identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox Chemicals Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. These tools include the generation of “MS-Ready” structures to optimize database searching, retention time prediction for candidate reduction, consensus ranking using chemical metadata, and in silico MS/MS fragmentation prediction for spectral matching. Combining these tools into a comprehensive workflow improves certainty in candidate identification. This presentation will introduce the tools and combined workflow, including visualization and access via the CompTox Dashboard. These tools, data, and visualization approaches within an open chemistry resource provides a publicly available software tool to support structure identification and non-targeted analyses. 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 Chemicals Dashboard to Support Structure Identification and Chemical Forensics Using Mass Spectrometry
WILLIAMS_PITTCON_CHEMICAL ID OF UNKNOWNS IN HRMS USING COMPTOX DASHBOARD_0309_2019_JC.PDF (PDF, NA pp, 3034.769 KB, about PDF)