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Data for "Towards automatically verifying chemical structures: the powerful combination of 1H NMR and IR spectroscopy"
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Change log
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Description
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
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Software / Usage instructions
The README files in the relevant folders contain full detail on how to use the data.
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
AstraZeneca