NMReDATA Initiative

Main information website of the NMReDATA Initiative

This list is tentative - It has not been validated by (all) the authors.

                     
Software Platform Product/tool Developer Language/Operating system Version NMReDATA Supported NMReDATA versions NMR Record Examples of output Documentation License/availability
JSmol J_reader Angel Herráez JavaScript V 1.0 Visualize/edit tags, generate/edit 3D structures 2.0 Read/Add Files/Write pending… main features  
Tospin CMC-se Included in the freee Topspin licence for academia Bruker Biospin Any system running Topspin V 4.0.8 read/write 1.1 Write pending CMC-se manual 1
nmrshiftdb2 QuickCheck Stefan Kuhn Web browser 4.1.12 generate/write 1.0 & 1.1 generate link    
Javatools see github Stefan Kuhn Any Java-enabled Pre-alpha generate/write/validate 1.0 & 1.1 generate   2 LGPL v3.0
Spectrus Spectrus using a script ACD/Labs Windows v. 2017.2 and above generate/write 1.0 generate/write      
Mnova Export option Mestrelab Any system running Mnova V.1 generate 1.1 write (reading - underdevelopement) pending…    
Mnova Mnova script exporting .mnova files Damien Jeannerat Any system running Mnova V.1.1 (see below) generate 1.1 generate (When spectra are available) NMR records    
cheminfo nmredata Alejandro Bolaños Julien Wist Javascript node module V? read/write? 1.1 generate (When spectra are available) pending request https://github.com/cheminfo/nmredata  
WebCocon Export option Jochen Junker Web browser V? write 1.1 n/a pending request https://cocon-nmr.de/media/files/Manual.pdf  
                     

Working software and tools

               
Software Platform Product/tool Developer Language/Operating system Version NMReDATA NMR Record Examples of output
Mnova Mnova NMR Mestrelab Mac OS, Windows, Linux? Announced for Q1 2018 ?    
Matlab/Octave NMReDATA_View Damien Jeannerat Any system running matalab/octave V0 (will be on GitHub) when ready for test read read  
  NOMAD Tomas Lebl          
Firefox/Google Chrome   Julien Wist Any running Firefox/Google Chrome   generate generate  
               

Announced Software & tools

“Comparison of NMReDATA versions (under construction)”

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. It 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.