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https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/Williams_A/CFM-ID/ESI-MSMS-pos-2018-Oct12.dat.gz

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Predicted MS/MS Spectra in ESI-positive mode of CompTox Chemicals Dashboard Structures

dataset

posted on 2019-02-01, 14:31 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-positive mode. These data are provided in .dat ASCII format.

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Keywords

NCCT Computational Toxicology Chemicals Dashboard DSSTox Structural Analysis Toxicology

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CC0