Difference between revisions of "Submission NMReDATA"

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When submitting [http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-458Xa/homepage/ForAuthors.html "letter - spectral assignments"] to [http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-458Xa ''Magnetic Resonance in Chemistry''] NMR spectra and assignemnt [http://onlinelibrary.wiley.com/doi/10.1002/mrc.4631/full have to be submitted].
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<span style="color:#AA0000"> <small><small>
Uppon acceptance of the paper, these data will be make publicly available via the [https://zenodo.org zenodo] database.
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This is tentative proposition...
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</small></small></span>
 +
 
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When submitting [http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-458Xa/homepage/ForAuthors.html#ArticleformatspublishedinMRC "letter - spectral assignments"] to [http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-458Xa ''Magnetic Resonance in Chemistry''] '''NMR spectra (Spectra, FID's, acquisition and processing parameters)''' and '''the assignments''' [http://onlinelibrary.wiley.com/doi/10.1002/mrc.4631/full have to be submitted] together with the manuscript.
  
 
When possible, authors should submit NMR Records for all assigned compounds.  
 
When possible, authors should submit NMR Records for all assigned compounds.  
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See [http://nmredata.org/wiki/Compatible_software "NMReDATAT-compatible software"]
 
    
 
    
When authors cannot generate NMR records, they should submit:
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When authors '''''cannot''''' generate NMR records, they should submit:
  1) The structure(s) of the compound(s)
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  1) The chemical structure(s) of the compound(s)
  File(s) should be in the .mol format. They can be ziped to simplify submission.
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  File(s) should be in the .mol format. (preference for mol 2000) They can be ziped to simplify submission.
  
  2) The spectra (spectra + FID + acquisition and processing paramters as from the spectrometer manufacturer)
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  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)
 
  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")
 
  For Bruker format, simply zip the "experiment" folder (i.e. the one including the numbered folders of the "experiment number")
  
  3) The NMR parameters
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  3) The Assignment data
 
  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)   
 
  or
 
  or
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{| class="wikitable"
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The data should be submitted on ''ScholarOne'' (the Wiley submission website). In the "file upload" page (Step 6), select "Data Files" in the "Choose File Designation ..." pulldown menu and upload the zip file. In case of problem with the size of the file, deposit them on a cloud system and provide the link to the file in the manuscript.  
|+ 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
 
|
 
|-
 
|}
 
 
 
  
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Upon acceptance of the paper, the data will be make publicly available via the [https://zenodo.org zenodo] database or other completely open database as crude data and in the NMReDATA format.
  
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.
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See [http://nmredata.org/wiki/example_NMReDATA_form sheet "Example of NMReDATA form"]

Revision as of 10:38, 8 October 2018

This is tentative proposition...

When submitting "letter - spectral assignments" to Magnetic Resonance in Chemistry NMR spectra (Spectra, FID's, acquisition and processing parameters) and the assignments have to be submitted together with the manuscript.

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

See "NMReDATAT-compatible software"

When authors cannot generate NMR records, they should submit:

1) The chemical structure(s) of the compound(s)
File(s) should be in the .mol format. (preference for mol 2000) 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 Assignment data
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).


The data should be submitted on ScholarOne (the Wiley submission website). In the "file upload" page (Step 6), select "Data Files" in the "Choose File Designation ..." pulldown menu and upload the zip file. In case of problem with the size of the file, deposit them on a cloud system and provide the link to the file in the manuscript.

Upon acceptance of the paper, the data will be make publicly available via the zenodo database or other completely open database as crude data and in the NMReDATA format.

See sheet "Example of NMReDATA form"