Difference between revisions of "Submission NMReDATA"

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  or
 
  or
 
  2b) An excel sheet containing the NMReDATA ([https://www.dropbox.com/s/1wpsiab7l8a39zl/NMReDATA_compound1.xlsx?dl=0 download template]).
 
  2b) An excel sheet containing the NMReDATA ([https://www.dropbox.com/s/1wpsiab7l8a39zl/NMReDATA_compound1.xlsx?dl=0 download template]).
 
 
{| class="wikitable"
 
|+ 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
 
|[https://github.com/NMReDATAInitiative/Mnova_export_script Mnova script exporting .mnova files]
 
|V.1.1 (see below)
 
|write
 
|
 
|[https://www.dropbox.com/sh/ma8v25g15wylfj4/AAA4xWi5w9yQv5RBLr6oDHila?dl=0 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 [https://github.com/NMReDATAInitiative/Mnova_export_script 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.
 

Revision as of 08:36, 27 March 2018

When submitting "letter - spectral assignments" to Magnetic Resonance in Chemistry NMR spectra and assignment have to be submitted. Upon acceptance of the paper, these data will be make publicly available via the zenodo database.

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

When authors cannot generate NMR records, they should submit:

1) The structure(s) of the compound(s)
File(s) should be in the .mol format. They can be ziped to simplify submission.
2) The spectra (spectra + FID + acquisition and processing parameters as from the spectrometer manufacturer)
A zip file, including the folder containing the NMR spectra (all the files  including also FID's, acquisition and processing parameters)
For Bruker format, simply zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")
3) 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).