Database Schema File of Predicted Spectra of CompTox Chemicals Dashboard Structures

Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (<a href=""></a> and <a href=""></a>) 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.