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Database Schema File of Predicted Spectra of CompTox Chemicals Dashboard Structures

posted on 01.02.2019, 15:00 by EPA's National Center for Computational Toxicology
Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. ( and in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database and described in this SQL Schema file.