File(s) stored somewhere else
Please note: Linked content is NOT stored on The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure and we can't guarantee its availability, quality, security or accept any liability.
Predicted EI-MS Spectra of CompTox Chemicals Dashboard Structures
dataset
posted on 2019-02-01, 14:24 authored by EPA's National Center for Computational ToxicologyPredicted EI-MS 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/10.1021/acs.analchem.6b01622). These data are provided in .dat ASCII format.
CC0