NMReDATA initiative
generate, store and share the data extracted from a set of NMR spectra associated to a compound
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Format main page / Format of the NMREDATA tags (version 1.0/1.1) / Format of the NMREDATA tags (version 2.0) / Compatible software and webtools / 1D Attributes / 2D Attributes / Examples
Quick links
Tentative instruction for journal submission of NMReDATA.
Link to the GitHub page of the NMReDATA Initiative.
Publication on V1.1 of the format: MRC feature article presenting the format
Demonstration data and NMReDATA compatible software: GitHub page of the Initiative
Introduction
The NMReDATA working group decided to include data extracted from NMR spectra of small molecules in SDF files using SD tags.
Link to the MRC article on the NMReDATA format.
An important task of the group is to define the format of the content of the “<NMREDATA_…>” tags. More details here!.
The version 1.0 has been decided in September at the “Round table” of the Smash 2017 conference at Baveno, Italy.
The SDF file alone (that is without the spectra) cannot be used to verify that the assignment corresponds to the spectra. It is therefore important to always have the spectra with the SDF file! We call “NMR Record” the combination of the spectra and the SDF file.
A 1.1 version was released to fix a problem in 1.0.
Version 2.0 adds extensions and was released after the 1st NMReDATA symposium (Sept. 16 2019, Porto, Portugal).
NMR records
We call “NMR record”, a folder (or .zip file including the folder) or a database record including:
1) All the NMR spectra (including FID, acquisition and processing parameters). The format of these data is as produced by the manufacturer of the instrument which acquired the data. That means that software generating the data either has these crude data available or it will ask the user to point to the crude data in order to include them in the NMR record.
2) The SDF file(s) including the NMReDATA (.nmredata.sdf file)
A more detailed picture was presented in July at the Euromar 2017. Note: The NMREDATA tag “SIGNALS” was renamed “ASSIGNMENT” in Version 0.98.
Records will be either analysed on web pages, or downloaded, and the nmredata.sdf file opened by the software which will access automatically to the associated spectra.
The full description can be found in the NMReDATA tag format page.
A better source is the GitHub example page of the GitHub page of the Initiative.
Mixtures of compounds
When more than one compound is present in a sample, multiple .sdf are produced and called compound1.nmredata.sdf, compound2.nmredata.sdf, etc.
Current version of the format of NMReDATA
The format can be found here : NMReDATA tag format
Various examples of NMReDATA files can be found in the github repository.
Database
The NMReDATA Inititiative define the format and rules for hosting and provide data, but hosting data is not part of our mission.
Discussion about database providers.
Versions
Comments about Version 0.98
Changes to Versions 1.1
- Addition of backslash at the end of the line of NMReDATA tags.
Changes to Versions 2.0
- Possibility to include Jcamp spectra on top of original data from the instrument.
- Possibility to add a 3D structure (on top of the “flat” 2D structure).
- Possibility to add author and institution information (to facilitate integration of these metadata in repositories).
For details, see the specification.
Changes to Versions 3.0
Makes NMReDATA records RO-Crate and FAIRSpec compatible.
Changes to Versions 3.1 (future version)
‘‘Future version of the format! Suggestions are welcome! ‘’
- Possibility to include (coupling network and J-graph data).
- Correct imperfections and consider how the format can accommodate solid-state NMR data, DFT-GIAO spectra, literature data.
- Consider the use of JCAMP format as open format for the spectra.
Discussion and complete list on future versions of the NMReDATA format
Consolidation of the Initiative
The Initiative will be professionalized in order to propose a service for the validation of NMR Records and present the NMReDATA at conferences
