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Database of Predicted Spectra of CompTox Chemicals Dashboard Structures

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posted on 01.02.2019 by EPA's National Center for Computational Toxicology

Predicted 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 and https://doi.org/10.1007/s11306-014-0676-4) in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database.

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