Database Schema File of Predicted Spectra of CompTox Chemicals Dashboard Structures
2019-02-01T15:00:02Z (GMT) by
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 and described in this SQL Schema file.