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Chemical Structures that failed during mass spectral prediction

posted on 2019-02-01, 15:04 authored 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. ( and 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.