Announcements

Software producer’s annoncement 

                                               SMASH conference, Sept. 2017

             ACD/Labs, www.acdlabs.com

ACD/Labs makes software products that enhance an organization’s ability to effectively fast-track chemistry projects by fine-tuning scientist productivity through smart decisions based on analytical chemistry and the potential biological endpoints of their products. ACD/Spectrus already supports export of NMR data in an .SDF file format which is slightly different to that of the NMReDATA initiative. We expect that we will offer full support of exporting data in the NMReDATA initiative in the December 2017 release of the software. We also aim to provide a converter that would allow to read an NMReDATA format file and reproduce the initial spectra.

          Bruker

Bruker values the NMReData initiate about defining a common format on how to report and share NMR data of small molecules. We would like to contribute to this by:

- Offering to take an active part in defining a good format.

- Implementing an export functionality in our SW products related to small molecules - namely CMC-se (our SW tool for structure elucidation). In a later stage we could consider to role this export option out to other packages (e.g. CMC-assist (our tool for structure verification)).

- Making a basic version of CMC-se (called Classroom edition) available free-of-charge for academic users including the export option in the NMReData format.

             Mestrelab Research SL http://www.mestrelab.com

The next version of Mnova will generate .sdf files including the nmredata tags.

             Cheminfo.org http://c6h6.com

t.b.a.


Managed by D. Jeannerat, university of Geneva