%0 Generic %A Toxicology, EPA's National Center for Computational %D 2019 %T Database of Predicted Spectra of CompTox Chemicals Dashboard Structures %U https://epa.figshare.com/articles/dataset/Database_of_Predicted_Spectra_of_CompTox_Chemicals_Dashboard_Structures/7660961 %R 10.23645/epacomptox.7660961.v1 %2 https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/Williams_A/CFM-ID/nta-insert-statements.sql.gz %K Computational Toxicology %K Chemicals Dashboard %K MS-Ready %K Structural Analysis %K non-targeted analysis %K Toxicology %X

Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (https://doi.org/10.1007/s11306-014-0676-4 and https://doi.org/10.1007/s11306-014-0676-4) in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database.

%I The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure