NMR Facility

Department of Chemistry University of Oxford
NMR data from the NMR Spectrometers in the CRL can be processed on local computers using appropriate software. We have various handouts available for download which provide instruction on how to use some of these packages (listed below) and instructions on how to download NMR data from the data archives are detailed under data access.

Various data processing packages are summarised in the table below:

 Software

Oxford
Licence

 Computer Platform

 Comments

 MESTRE-Nova (Mnova)
[NMR & MS]

Yes

(Full Site)

 PC, Mac, Linux
 The software platform from MestreLab Research
Full Campus licence available for NMR and MS data processing.
For departmental computers: Install from the Software Centre.
For personal laptops: See the Getting Started document.
 
Use the Getting Started document for a basic introduction to the program.
 TOPSPIN
(Bruker)
Yes

PC

Available for lab-wide use via Chemistry site licence (v3). 1D-3D processing.

For departmental computers: Install from the Software Centre.
For personal laptops: Install from the NMR server (via VPN):
\\files-support\NMR\NMR Software

(or see free version below)

Installation instructions are provided with the software on files-support or may be downloaded here.

Bruker have now made TOPSPIN processor free for academic users.
Register and download the software here.

 ACD

 No

 PC

See the ACD Labs site for information on their software

We no longer provide in-house support for ACD software.

 NUTS No
 PC, Mac

Software for processing 1D and 2D NMR.
See the NUTS web site

Spinworks Free

PC

FREE software for processing of 1D and 2D spectra.
Download from the Spinworks site

iNMR No
 Mac
 Dedicated MAC software from iNMR
No site-wide licences available.

 

Importing Bruker Data

The Bruker software stores raw data and processed spectra under defined files names within the experimental data set folder, thus:

  • 1D processed spectra are stored as the file 1r within the pdata folder under the main data set folder
  • 2D processed spectra are stored as the file 2rr within the pdata folder under the main data set folder

Importing these files into, for example, ACD will allow you to interact with the spectra directly without any need for further processing. Processed data are removed from the spectrometers periodically so these files may not exist for older data or for those in the NMR archives.

  • 1D raw data are stored as fid in the experiment folder
  • 2D raw data are stored as ser in the experiment folder

These files need to be imported when the processed spectra are no longer available and will have to be transformed into the corresponding spectra after importing.

Handouts

Please link to our Handout page for various instructions on NMR data processing and more.