NMR software

There is a wide variety of software available for processing your NMR data, with some being free and others not.

 

Bruker TopSpin 3

TopSpin 3 is currently free for academic use (registration required), and this software can be installed on to both university and personal machines. Before doing anything else, you need to have "proper" admin rights requested via ISS. While local admin rights are enough for the initial installation, they are not enough for the initial configuration step.

The files for installing it are stored in: \\silo\FST\CH\NMR\Software\TopSpin, but if you have any problems contact Dr. Geoffrey Akien.

How to install (all OS's)

The below instructions refer to TopSpin versions 3.5 patch level 6 (3.5pl6). If a new version of TopSpin has been released since then, the numbers may be slightly different but the instructions will still be the same.

  1. Ensure you have admin rights.
  2. Obtain the correct installation files for your needs - currently the "TS3.5pl6 (free)" folder.
  3. Open the correct installer for your OS: Windows - "install.cmd"; Mac - "TopSpin-3.5pl6.dmg"; Linux - "install".
  4. Click "Yes" to all the dialogs, and close the "rellet.pdf" file when it is opened to allow the installation to continue. Accept the default location and select "customise". We want: TopSpin, CMC-a (optional), NMR-Sim, NMR-Data (optional), FlexLM, NMR-Guide (useful), Dynamics Center (optional but recommended).
  5. Accept the default NMR Super User (should be the username you are currently logged in with). You can leave the password field empty for convenience on your own computer.
  6. Accept the default locations for the example data and FlexLM, and say yes to configure the firewall automatically - FlexLM won't work properly otherwise! It takes approximately 10-15 minutes to install completely.
  7. The first time you open TopSpin it will prompt you to run "expinstall". Accept the defaults - it will take 1-5 minutes to set this up. If you only have local admin rights you'll get "Access error 5" - go and request them from ISS.

Mac issues

Note that 3.5pl6 has issues with Sierra (MacOS 10.12), but these can be fixed with the files provided by Bruker (registration required): https://www.bruker.com/cgi-bin/bkb/show_bug.cgi?id=13882.

Alternatively the same files are located in the "TS3.5pl6 - MacOS patches" sub-folder.

How to handle your data

Note that to you manipulate your data in TopSpin, you MUST copy your NMR data from silo into somewhere where you have write permissions - usually on your own computer. For convenience you can then add this folder to the file browser pane on the left.

 

 

ACD/NMR Processor Academic Edition

ACD/NMR Processor Academic Edition is a freeware package for processing your NMR data, and can be installed directly on any Windows machine using Jukebox. You can also install it the conventional way on personal machines using the installer on the filestore at \\silo\FST\CH\NMR\Software\ACD_Freeware.

Compared to TopSpin 3 it is less powerful, but it can be easier to use (at least initially) because the learning curve is shallower.

In contrast with TopSpin, you can open your NMR data directly from the network server without the need to make local copies of your data.

 

SpinWorks

Another free alternative for (mostly) Windows is SpinWorks. Although the appearance is somewhat dated, it contains some very powerful spin simulation tools.  You will also need admin rights to install this on University machines.