Database of Predicted Spectra of CompTox Chemicals Dashboard Structures
收藏epa.figshare.com2019-02-01 更新2025-01-09 收录
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https://epa.figshare.com/articles/dataset/Database_of_Predicted_Spectra_of_CompTox_Chemicals_Dashboard_Structures/7660961/1
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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.
These data are provided in an SQL relational database.
由艾伦等人（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，在正负ESI模式和EI-MS下，对约700,000个化学结构的预测光谱进行了生成。这些数据以SQL关系型数据库的形式提供。
提供机构：
epa.figshare.com
