Submission NMReDATA

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Propositions of instructions for the preparation of supplementary data

When submitting journal articles, it is quite common to add some supplementary material in the form of a pdf files including additional figures and other details. The supplementary material we discuss below concern supplementary data, by which we mean a set of original files used to prepare the article. The "supplementary data" include typically speadsheets, software to treat data, spectra (NMR, IR, MS, etc.), pictures, structure files (.cdx, .mol, etc.), crude computer-generated output files of commercial software, etc. They are typically compressed into a single .zip file.

Instructions for chemistry journals

Damien Jeannerat's one-sentence instructions for the submission of supplentary data for typical chemistry journals.

Damien Jeannerat's one-paragraph instructions for the submission of supplentary data for typical chemistry journals.

Instructions for NMR journals

This is tentative proposition for Magnetic Resonance in Chemistry by Damien Jeannerat

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 "NMReDATA-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) 
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)  
2b) An excel sheet containing the NMReDATA (download template).

The files can be ziped to simplify submission.

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.

An alternative is for the author to submit the .zip files on zenodo and use the "embargo" option during the review process - this process is slightly more complex - but any X- and Z-generation can do it!

See sheet "Example of NMReDATA form"