Difference between revisions of "Examples"
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− | benzopyrene record | + | '''benzopyrene record''': [link to zenodo |
upload](https://doi.org/10.5281/zenodo.825777) / [direct download | upload](https://doi.org/10.5281/zenodo.825777) / [direct download | ||
of | of | ||
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+ prototype exemple of record located in a database : ZENODO (free - | + prototype exemple of record located in a database : ZENODO (free - | ||
max 50 GB per user - REST API - DOI provider - versioning) | max 50 GB per user - REST API - DOI provider - versioning) | ||
− | |||
+ Bruker NMR spectra are in the Record | + Bruker NMR spectra are in the Record | ||
− | |||
+ correct pointer to the spectra in the NMReDATA file | + correct pointer to the spectra in the NMReDATA file | ||
− | |||
+ correct link to the database record (doi and html) in the NMReDATA | + correct link to the database record (doi and html) in the NMReDATA | ||
file | file | ||
− | |||
- assignment may not be complete (the NMReDATA file was type | - assignment may not be complete (the NMReDATA file was type | ||
manually) | manually) | ||
− | |||
~ Implicit H | ~ 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)) | folder](https://github.com/djeanner/NMReDATA/tree/master/examples_of_NMRrecords_and_nmredata_sdf_files/ethanol_from_DFT_GIAO_dft)) | ||
- no NMR spectra | - no NMR spectra | ||
− | |||
+ implicit and explicit H | + implicit and explicit H | ||
− | |||
~ simple | ~ 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)) | 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 | |
− | |||
− | |||
− | |||
− | |||
− |
Revision as of 08:16, 20 October 2017
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