Examples

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    1. Examples of NMR records and of NMReDATA files

[See NMReDATA for details](http://nmredata.org/wiki)


    • 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