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>