Difference between revisions of "Submission NMReDATA"

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|Unix script
 
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|V.1 (see below)
 
|V.1 (see below)
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|write
 
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Revision as of 13:50, 25 January 2018

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

Annonced Software & tools
Developer Company/Software Version NMReDATA NMR Record demostration records
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 V.1.1 (see below) write Mnova script exporting .mnova files
Damien Jeannerat Unix script V.1 (see below) read -> write
Java + CDK read/write
Damien Jeannerat Matlab/Octave Display record content read NMR records


Annonced Software generating NMR records
Developer Company/Software Version NMReDATA NMR Record
Mestrelab Mestrelab Mnova


A 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.

When authors cannot generate data, they should submit:

1) A zip file, including the NMR spectra (all the files  including also FID's, acquisition and processing parameters)

2a) 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).