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Predicted MS/MS Spectra in ESI-positive mode of CompTox Chemicals Dashboard Structures
datasetposted on 2019-02-01, 14:31 authored by EPA's National Center for Computational Toxicology
MS/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/10.1007/s11306-014-0676-4)
in ESI-positive mode. These data are
provided in .dat ASCII format.