Data for "Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy"
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下载链接：
https://www.repository.cam.ac.uk/handle/1810/370902.2
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资源简介：
This dataset contains the raw spectroscopic data and structure files to reproduce the DP4* and IR.Cai results in the publication "Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy". The data necessary to reproduce the DP4* results is contained in the NMR_calculations folder. This folder contains a README file detailing how to use the data. The data necessary to reproduce the IR.Cai results is contained in the IR_calculations_1-22 and IR_calculations_23-43 folders. The IR_calculations_1-22 folder contains a README file detailing how to use the data. These are held in separate records
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2025-09-03
