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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.
