Difference between revisions of "Examples"
From NMReDATA
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+ Bruker NMR spectra are in the Record | + Bruker NMR spectra are in the Record | ||
+ correct pointer to the spectra in the NMReDATA file | + correct pointer to the spectra in the NMReDATA file | ||
| − | + correct link to the database record (doi and html) in the NMReDATA | + | + correct link to the database record (doi and html) in the NMReDATA file |
| − | file | ||
- assignment may not be complete (the NMReDATA file was type | - assignment may not be complete (the NMReDATA file was type | ||
manually) | manually) | ||
~ Implicit H | ~ Implicit H | ||
| − | |||
Revision as of 09:17, 20 October 2017
Examples of NMR records and of NMReDATA files
benzopyrene record: [link to zenodo upload](https://doi.org/10.5281/zenodo.825777) / [direct download of record](https://www.zenodo.org/record/1032533/files/compound1.zip)
+ prototype exemple of record located in a database : ZENODO (free - max 50 GB per user - REST API - DOI provider - versioning) + Bruker NMR spectra are in the Record + correct pointer to the spectra in the NMReDATA file + correct link to the database record (doi and html) in the NMReDATA file - assignment may not be complete (the NMReDATA file was type
manually)
~ Implicit H
Set of ethanol NMReDATA files ([link to GitHub
folder](https://github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft))
- no NMR spectra + implicit and explicit H ~ simple
Androsten NMReDATA files ([link to github
folder](https://github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/androsten_from_DFT_GIAO_calculation))
- no NMR spectra + coupling network + very detailed description with assigned couplings ~ explicit H ~ complex
