Chemical Structures that failed during mass spectral prediction
收藏epa.figshare.com2019-02-01 更新2025-03-24 收录
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https://epa.figshare.com/articles/dataset/Chemical_Structures_that_failed_during_mass_spectral_prediction/7660979/1
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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。
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epa.figshare.com
