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Database Schema File of Predicted Spectra of CompTox Chemicals Dashboard Structures
Version 2 2024-04-11, 16:37
Version 1 2019-02-01, 15:00
dataset
posted on 2019-02-01, 15:00 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 and described in
this SQL Schema file.
