Chemical Structures that failed during mass spectral prediction
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下载链接：
https://figshare.com/articles/dataset/Chemical_Structures_that_failed_during_mass_spectral_prediction/7660979
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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
