Database of Predicted Spectra of CompTox Chemicals Dashboard Structures
dataset
posted on 2019-02-01, 14:54 authored by EPA's National Center for Computational ToxicologyPredicted 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.
