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Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard
Citation:
McEachran, A., K. Mansouri, H. Al-Ghoul, A. Chao, Chris Grulke, J. Sobus, AND A. Williams. Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard. Presented at ACS National Meeting and Exposition, Boston, MA, August 19 - 23, 2018. https://doi.org/10.23645/epacomptox.6991004
Impact/Purpose:
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized how chemicals are detected 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 Chemistry Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS
Description:
Non-targeted and suspect screening studies using high resolution mass spectrometry (HRMS) have revolutionized how chemicals are detected 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 Chemistry 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 Chemistry Dashboard. These tools, data, and visualization approaches within an open chemistry resource provide a freely available software tool to support structure identification and non-targeted analysis. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard
ANYL POSTER DEVELOPING TOOLS FOR HRMS SCREENING_PRINT.PDF (PDF, NA pp, 1204.877 KB, about PDF)