Science Inventory

Cheminformatics tools and chemistry data underpinning mass spectrometry analyses at the US-EPA (ACS 2024)

Citation:

Williams, A. Cheminformatics tools and chemistry data underpinning mass spectrometry analyses at the US-EPA (ACS 2024). ACS, New Orleans, LA, March 17 - 21, 2024. https://doi.org/10.23645/epacomptox.25970506

Impact/Purpose:

N/A

Description:

Mass spectrometry analyses at the US-EPA, especially non-targeted analysis studies, are highly dependent on the cheminformatics efforts which have been underway within the agency for almost a decade. These research efforts have resulted in a rich data infrastructure based on the DSSTox database, data integration approaches based on a structure standardization approach to produce “MS-ready” structures, and a number of supporting data types to facilitate ranking of non-targeted analysis candidates. This presentation will provide an overview of all tools in development and the integrated nature of the applications based on the underlying chemistry data. This includes the development of the underlying chemistry database of >1.2 million chemical substances (DSSTox), approaches to structure standardization to facilitate structure-substance mapping, development of a spectral database of >150,000 spectra for >25,000 chemicals, a database of >3000 analytical methods, prediction models for LCMS amenability, and an application for the profiling of toxicity hazards for batches of chemical substances. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.