Difference between revisions of "Examples"
From NMReDATA
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| − | '''Set of ethanol NMReDATA files''': ([https://www.github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft link to GitHub folder] ) | + | '''Set of ethanol NMReDATA files''': ([https://www.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 | ||
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~ simple | ~ simple | ||
| − | '''Androsten NMReDATA files''' ( [https://www.github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/androsten_from_DFT_GIAO_calculation link to GitHub folder]) | + | '''Androsten NMReDATA files''' ([https://www.github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/androsten_from_DFT_GIAO_calculation link to GitHub folder]) |
- no NMR spectra | - no NMR spectra | ||
Revision as of 09:27, 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: (link to GitHub folder)
- no NMR spectra + implicit and explicit H ~ simple
Androsten NMReDATA files (link to GitHub folder)
- no NMR spectra + coupling network + very detailed description with assigned couplings ~ explicit H ~ complex
