Examples

Examples of NMR records and of NMReDATA files

benzopyrene record: [https://doi.org/10.5281/zenodo.825777 link to zenodo upload ] / [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