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Structure standardization approaches for mass spectrometry data integration
Citation:
Williams, A., C. Lowe, G. Sinclair, T. Martin, AND V. Tkachenko. Structure standardization approaches for mass spectrometry data integration. American Chemical Society (ACS) Fall 2022 National Meeting, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20601201
Impact/Purpose:
Presentation to the American Chemical Society (ACS) Fall National Meeting Aug 2022
Description:
The US-EPA Center for Computational Toxicology and Exposure (CCTE) has been generating data and building software applications and web-based chemistry databases for over a decade. To support our efforts to develop new approaches to prioritize chemicals based on potential human health risks, we aggregate and curate data streams of various types to support prediction models. Suspect, Targeted and Non-targeted Analysis mass spectrometry approaches all utilize the CompTox Chemicals Dashboard and associated meta-data streams. Advanced search capabilities supporting mass spectrometry based data analysis (all forms of targeted and non-targeted analysis) to support data required for more quantitative exposure modeling are delivered with this product. This includes mass spectral structure standardization and mass spectral data searching of experimental versus predicted data and other advanced candidate ranking approaches. The results of these efforts will be of direct benefit to program and regional offices as well as the greater scientific community.
URLs/Downloads:
DOI: Structure standardization approaches for mass spectrometry data integration
WILLIAMS_ACS_SUNDAY - STRUCTURE STANDARDIZATION_FINAL.PDF (PDF, NA pp, 3196.556 KB, about PDF)