Chemical Structures that failed during mass spectral prediction
收藏DataCite Commons2020-08-27 更新2025-04-16 收录
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https://epa.figshare.com/articles/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.
提供机构：
The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure
创建时间：
2019-02-01
