Difference between revisions of "Submission NMReDATA"
From NMReDATA
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File(s) should be in the .mol format. They can be ziped to simplify submission. | File(s) should be in the .mol format. They can be ziped to simplify submission. | ||
− | 2) The spectra (spectra + FID + acquisition and processing | + | 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") |
Revision as of 13:33, 2 March 2018
When submitting "letter - spectral assignments" to Magnetic Resonance in Chemistry NMR spectra and assignemnt have to be submitted. Uppon 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).
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 | Mnova script exporting .mnova files | V.1.1 (see below) | write | 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 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.