In this research, the performance of the Dashboard for identifying “known unknowns” was evaluated against that of the online ChemSpider database, one of the primary resources used by mass spectrometrists, using multiple previously studied datasets reported in the peer-reviewed literature totaling 162 chemicals. These chemicals were examined using both applications via molecular formula and monoisotopic mass searches followed by rank-ordering of candidate compounds by associated references or data sources. A greater percentage of chemicals ranked in the top position when using the Dashboard, indicating an advantage of this application over ChemSpider for identifying known unknowns using data source ranking. Additional approaches are being developed for inclusion into a non-targeted analysis workflow as part of the CompTox Chemistry Dashboard.

This dataset is associated with the following publication: McEachran, A., J. Sobus, and A. Williams. (Analytical and Bioanalytical Chemistry) Identifying known unknowns using the US EPAs CompTox Chemistry Dashboard. Analytical and Bioanalytical Chemistry. Springer, New York, NY, USA, 1-7, (2016).