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Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard (ENTACT)
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 (ENTACT). Presented at EPA’s ENTACT Workshop, Research Triangle Park, NC, August 13 - 15, 2018. https://doi.org/10.23645/epacomptox.7056158
Impact/Purpose:
The US EPA has developed functionality within the CompTox Dashboard (https://comptox.epa.gov) to address challenges related to data processing and analysis in HRMS. This poster will introduce the tools and combined workflow including visualization and access via the Dashboard.
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 uncertainty in identifying chemicals from candidate lists. The US EPA has developed functionality within the CompTox 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 confidence in candidate identification. This poster will introduce the tools and combined workflow including visualization and access via the 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 (ENTACT)
ANYL POSTER DEVELOPING TOOLS FOR HRMS SCREENING_PRINT.PDF (PDF, NA pp, 1204.791 KB, about PDF)