Submission NMReDATA

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

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)
For Bruker format, one should zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")

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).


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



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.