Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard

Andrew D. McEachran, Jon R. Sobus, Antony J. Williams
  • Analytical and Bioanalytical Chemistry, December 2016, Springer Science + Business Media
  • DOI: 10.1007/s00216-016-0139-z

Using the EPA CompTox Chemistry Dashboard to Assist in Identifying Chemicals in the Environment

What is it about?

The U.S. EPA’s CompTox Chemistry Dashboard is a curated and freely available resource for chemistry and computational toxicology research, containing more than 720,000 chemicals of relevance to environmental health science. In this research, the performance of the Dashboard for identifying known unknowns using mass spectrometry was evaluated against that of the online ChemSpider database. The analysis was performed using multiple previously studied datasets reported in the peer-reviewed literature totaling 162 chemicals.

Perspectives

Dr Antony John Williams
United States Environmental Protection Agency

As an analytical scientist by training, my previous involvement with ChemSpider development allowed us to deliver a useful database to the community that could help in structure identification. However, we were very isolated from practicing mass spectrometrists in reality and built what we thought was best. The CompTox Chemistry Dashboard has various applications but we have the privilege of working very closely with mass spectrometrists now and can tune the data and functionality to meet their needs. The results are far better as demonstrated in this paper.

Read Publication

http://dx.doi.org/10.1007/s00216-016-0139-z

The following have contributed to this page: Dr Antony John Williams and Andrew D McEachran