Chemical Structures that failed during mass spectral prediction

<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>