Chemical Structures that failed during mass spectral prediction
收藏Figshare2019-02-01 更新2026-04-29 收录
下载链接：
https://figshare.com/articles/dataset/Chemical_Structures_that_failed_during_mass_spectral_prediction/7660979
下载链接
链接失效反馈官方服务：
资源简介：
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.
创建时间：
2019-02-01
