Difference between revisions of "Examples"

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Line 3: Line 3:
  
  
benzopyrene record**: [link to zenodo
+
'''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
Line 10: Line 10:
 
  + 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
+
'''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
+
'''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
/- no NMR spectra
+
+ coupling network
 
+
+ very detailed description with assigned couplings
/+ coupling network
+
~ explicit H
 
+
~ complex
/+ 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