Database of Predicted Spectra of CompTox Chemicals Dashboard Structures
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下载链接：
https://figshare.com/articles/dataset/Database_of_Predicted_Spectra_of_CompTox_Chemicals_Dashboard_Structures/7660961
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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.
These data are provided in an SQL relational database.
创建时间：
2019-02-01
