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 Toxicology<p>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="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>
and <a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>)
in ESI-positive and negative modes and EI-MS.
These data are provided in an SQL relational database. </p>
