Difference between revisions of "Submission NMReDATA"

From NMReDATA
Jump to: navigation, search
Line 5: Line 5:
 
  A zip file, including the NMR spectra (all the files  including also FID's, acquisition and processing parameters)
 
  A zip file, including the NMR spectra (all the files  including also FID's, acquisition and processing parameters)
 
  For Bruker format, one should zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")
 
  For Bruker format, one should zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")
+
 
 
  2) The NMR parameters
 
  2) The NMR parameters
 
  a2) A Mnova file (with the assignment on all 1D and 2D spectra, and analysis of the multiplet)   
 
  a2) A Mnova file (with the assignment on all 1D and 2D spectra, and analysis of the multiplet)   

Revision as of 14:02, 25 January 2018

When possible, authors should submit NMR Records for all assigned compounds.

When authors cannot generate NMR records, they should submit:

1) The spectra
A zip file, including the NMR spectra (all the files  including also FID's, acquisition and processing parameters)
For Bruker format, one should zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")
2) The NMR parameters
a2) A Mnova file (with the assignment on all 1D and 2D spectra, and analysis of the multiplet)  
or
2b) An excel sheet containing the NMReDATA (download template).


Annonced Software & tools
Developer Company/Software Version NMReDATA NMR Record Examples of output
Bruker Bruker/CMCse V. ? write write
ACD/Lab. ACD/Lab. Spectrus V. 2017.2 and later write (?) write (?)
Mestrelab Mestrelab Mnova Annonced for Q1 2018 ?
Damien Jeannerat Mnova script exporting .mnova files V.1.1 (see below) write NMR records
Damien Jeannerat Unix script V.1 (see below) read -> write
Java + CDK read/write
Damien Jeannerat Matlab/Octave Display record content read



The unix script written for Mac converting Mnova files to nmredata.sdf files and generating NMR records (when the spectral data are at their original locations) was written by Damien Jeannerat. It is available on github. If is probably also working on linux systems. It requires Mnova to be installed because it relies on Mnova script for the generation of the NMReDATA.