Examples
From NMReDATA
Revision as of 09:20, 20 October 2017 by 129.194.8.73 (talk) (→Examples of NMR records and of NMReDATA files)
Examples of NMR records and of NMReDATA files
benzopyrene record: link to zenodo upload / [dhttps://www.zenodo.org/record/1032533/files/compound1.zip irect 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](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