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 MS/MS Spectra in ESI-negative mode of CompTox Chemicals Dashboard Structures
datasetposted on 01.02.2019, 14:48 authored by EPA's National Center for Computational Toxicology
Predicted 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-negative mode. These data are provided in .dat ASCII format.