Chemical Structures that failed during mass spectral prediction

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. Due to structural errors and model constraints, the prediction of all MS modes failed for 56 structures.由 Allen 等人（https://doi.org/10.1007/s11306-014-0676-4 和 https://doi.org/10.1007/s11306-014-0676-4）开发的 CFM-ID 模型，基于 ESI 正负模式和 EI-MS 对约 700,000 个化学结构的预测光谱进行了生成。鉴于结构误差和模型限制，其中 56 个结构在所有质谱模式下的预测均告失败。