Difference between revisions of "Examples"
From NMReDATA
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| − | '''Set of ethanol NMReDATA files''' ([ | + | '''Set of ethanol NMReDATA files''' ([https://github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft link to GitHub |
| − | + | folder]) | |
- no NMR spectra | - no NMR spectra | ||
Revision as of 09:22, 20 October 2017
Examples of NMR records and of NMReDATA files
benzopyrene record: link to zenodo upload / direct download of record
+ 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 ([https://github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft link to GitHub folder])
- 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
