Difference between revisions of "Examples"

From NMReDATA
Jump to: navigation, search
(Created page with "## 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/10.528...")
 
Line 1: Line 1:
## Examples of NMR records and of NMReDATA files  
+
Examples of NMR records and of NMReDATA files  
 
[See NMReDATA for details](http://nmredata.org/wiki)
 
[See NMReDATA for details](http://nmredata.org/wiki)
  
  
**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
 
record](https://www.zenodo.org/record/1032533/files/compound1.zip)
 
record](https://www.zenodo.org/record/1032533/files/compound1.zip)
  
\+ 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
  
  
Line 29: Line 29:
  
  
/- no NMR spectra
+
- no NMR spectra
  
/+ implicit and explicit H
+
+ implicit and explicit H
  
/~ simple
+
~ simple
  
  

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