The identification of chemical contaminants in the environment utilizing high resolution mass spectrometry, either by targeted or non-targeted analysis, is assisted by access to various types of databases. These include commercial, highly curated collections of spectral data, open spectral data collections (e.g. MassBank) and large online databases such as PubChem, ChemSpider and the US EPA CompTox Chemicals Dashboard. The Dashboard (https://comptox.epa.gov/dashboard) is an open chemistry resource and web-based application containing data for ~900,000 substances and has been used to support structure identification using mass spectrometry. A specific type of data mapping in the database uses “MS-Ready” structures, a way to process all registered substances to separate multi-component chemicals into their individual components, remove stereochemical bonds and desalt and neutralize structures. MS-Ready structures have been shown to enhance database searching of unknowns. Curated chemical lists in the Dashboard (https://comptox.epa.gov/dashboard/chemical_lists) support specific applications by providing pre-selected structures for non-targeted screening in easily downloadable formats. Examples include environmental toxins (algal toxins in harmful algal blooms, mycotoxins and microcystins), disinfection by-products, flame retardants, and other lists of candidates monitored around the world. This presentation will provide an overview of how commercially available databases from Agilent Technologies have been collaboratively curated to improve data quality and added as lists to the CompTox Chemicals Dashboard. These databases as focused separate collections in the Dashboard can provide benefits in terms of supporting structure identification and non-targeted analysis in environmental monitoring and remediation.

Benefits of sharing chemical structure data from commercial spectral databases for improved curation and chemical identification

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.