10.23645/epacomptox.7660979.v1
EPA's National Center for Computational Toxicology
EPA's National Center for Computational
Toxicology
Chemical Structures that failed during mass spectral prediction
The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure
2019
Computational Toxicology
DSSTox Chemical Database
Chemicals Dashboard
Non-Targeted Analysis
CFM-ID
Toxicology
2019-02-01 15:04:46
Dataset
https://epa.figshare.com/articles/dataset/Chemical_Structures_that_failed_during_mass_spectral_prediction/7660979
<p>Predicted spectra of ~700,000 chemical structures from the
CompTox Chemicals Dashboard were generated using the CFM-ID model developed by
Allen, et al. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>
and <a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>)
in ESI-positive and negative modes and EI-MS.
Due to structural errors and model constraints, the prediction of all MS
modes failed for 56 structures.</p>