NMR Software

Bruker TopSpin 3.7 and 4

TopSpin 3.7 and 4 are available to download (registration required), or you can access the installers on LUNA: \\luna.lancs.ac.uk\FST\CH\NMR\Software\Bruker.

We do not have site licenses for TopSpin 4, but it is available for free for academic users. Owing to the way the licensing system works, it is currently not possible to deploy 3.7 or 4 using AppsAnywhere, so you need to obtain your own personal license (registration required for this as well).

How to Install TopSpin 3.7 and 4 locally (all platforms)

If you are installing this on a University Windows machine, you need admin rights via ISS - this can either be a separate local admin account, or, (usually temporary) admin rights under your standard University account (LANCS domain).

The files for installing it are stored in "\\luna.lancs.ac.uk\FST\CH\NMR\Software\TopSpin 3.7" or "\\luna.lancs.ac.uk\FST\CH\NMR\Software\TopSpin 4", but if you have any problems contact Dr Geoffrey Akien. The instructions below refer to the latest version of TopSpin 4, but they are essentially the same for 3.7.

  1. Ensure you have admin rights.
  2. Obtain the correct installation files for your needs - e.g. the "TopSpin 4.3.0" folder.
  3. Open the correct installer for your OS: Windows - "install.cmd"; MacOS - "TopSpin-4.3.0.dmg"; Linux - "install".
  4. Click "Yes" to all the dialogues, 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
    • NMR-Data (optional)
    • CodeMeter Runtime
    • Dynamics Center (optional, but highly recommended if you ever intend to do DOSY or relaxation experiments)
  5. Accept the default NMR Super User (should be the username you are currently logged in with). If you are relying on a local admin account for authentication, you can optionally change this back to LANCS\<username>, where <username> is what you use to login on to a University PC.
  6. Accept the default locations for the example data and say yes to configure the firewall automatically. It takes approximately 5-15 minutes to install completely.
  7. Start TopSpin and choose the option "Install license ticket" and follow the instructions, using the personal license you already requested.
  8. Exit and restart TopSpin.
  9. The first time you open TopSpin it will prompt you to run "expinstall". Accept the defaults - it will take a few minutes to set this up.

Known MacOS issues

TopSpin 4.0.7 is flagged by MacOS 10.13.6 ("High Sierra") as a problem because it cannot identify Bruker as a valid developer. It is likely that this affects other versions of TopSpin and MacOS, but in all cases it can be fixed by following these instructions, specifically those marked "How to open an app that hasn’t been notarized or is from an unidentified developer". Related issues have been reported for 10.15 and newer, as well as a more permanent workaround.

TopSpin 4.3.0 on recent versions of MacOS (e.g. 14.1.2 and newer) is unable to compile AU programs - this was fixed in 4.4.0.

Note that due to recent changes to how MacOS 10.15 handles files in certain locations, you may wish change some security settings - this is described in the release letter PDF that pops up when you're installing TopSpin. It is also acccessible in the ISO directly.

Linux

TopSpin 3.6. and 4 is officially supported on CentOS 7 and other Red Hat -based distributions, since it relies on RPM for installing the CodeMeter license manager. However, instructions do exist for other distributions such as Ubuntu. Only the newest versions (3.7.0 and 4.4.0) are currently validated with AlmaLinux 9.

Bruker TopSpin 4

Bruker TopSpin 3.5 (AppsAnywhere)

This version of TopSpin can be accessed as a virtualised application using AppsAnywhere on any University-managed Windows machine on campus, or a virtual desktop via MyLab. If you want a local installation, the newest versions of TopSpin are recommended.

AppsAnywhere (Windows only)

TopSpin 3.5pl7 can be installed using AppsAnywhere on any Windows machine, including the virtual desktop accessible via MyLab. You do not need admin rights and there are no configuration steps required, so this is the simplest method. Custom AU programs will not compile, so if you want to use these you will have to install a standalone version. Due to how the licensing works, this is also currently the only way to get fully-featured NUS reprocessing (IRLS, and processing of NUS 3D experiments).

Note that due to the need for TopSpin to contact the license server every time you process data, you will need a functioning VPN when off-campus. This can be quite tedious if you don't have a fast connection, so if you do a lot of processing data off-campus you may want to consider installing a local installation or accessing via MyLab instead.

How to install TopSpin 3.5 locally (no longer recommended)

The free academic license for TopSpin 3.5 is no longer valid, so this is not the best way to install TopSpin anymore - 3.6 or 4 is your best option. However, if you do need this particular version for whatever reason you can still do so provided you install our site license and work on-campus or have a functioning VPN. Due to the need for TopSpin to contact the license server every time you reprocess data, the off-campus performance is quite poor unless you have a fast connection.

Note that as of April 2019, the current license file has changed slightly so that it works properly off-campus - try updating the license.dat on your computer if it has mysteriously stopped working.

Before doing anything else, you need to have "proper" admin rights requested via ISS. While local admin rights are enough for installation, they are not enough for the initial configuration steps.

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

The below instructions refer to TopSpin version 3.5 patch level 7 (3.5pl7).

  1. Ensure you have admin rights.
  2. Obtain the correct installation files for your needs - currently the "TS3.5pl7 (free)" folder.
  3. Open the correct installer for your OS: Windows - "install.cmd"; MacOS - "TopSpin-3.5pl7.dmg"; Linux - "install".
  4. Click "Yes" to all the dialogues, 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, NMR-Sim, NMR-Data (optional), FlexLM, and Dynamics Center (optional, but highly recommended if you ever intend to do DOSY experiments).
  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. Copy the license.dat file into the right place: Windows - "C:\flexlm\Bruker\licenses"; Linux: "\opt\flexlm\Bruker\licenses". For MacOS use Finder and open "TopSpin Utilities", "Applications", and run "Install License", telling it the location of the license file.
  8. 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 before trying this step again.

MacOS issues

Note that 3.5pl6 has issues with Sierra (MacOS 10.12), but these can be fixed with the files provided by Bruker. This does not appear to have been resolved in 3.5pl7.

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

Linux installations

Note that TopSpin 3 installations are only officially supported on CentOS, but it is possible to install it on Ubuntu with some work. The difficulty arises from TopSpin using 32-bit libraries for some applications, and the handling of these in different 64-bit distributions can be rather varied - YMMV!

Licenses

We have FlexLM licenses for 20 simultaneous users of TopSpin 3 and CMC-assist, and two licenses for fully-featured NUS processing. Those two NUS licenses are checked in and out as you process your data, so if you can't process your NUS data immediately, try again in a minute or so's time. To maintain fully-featured NUS processing as an option for AppsAnywhere installations, we have not migrated our FlexLM licenses over to Codemeter.

The 21st person to launch TopSpin will get an error message saying "cannot find valid license" so will be unable to use the software.

Bruker TopSpin 3

How to handle your NMR data in TopSpin

Instructions on how to access your data are on OneDrive.

Note that to manipulate your data in TopSpin, you MUST copy your NMR data from LUNA 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 (right click and select "Add New Data Dir...").

If you have a lot of processed 2D data, you will find that your personal filestore (aka "H drive") will fill up pretty quickly. You can either request more space from ISS (the best way as ISS backs it up for you) or store it locally but this will not be backed up automatically! If you have admin rights on your Windows PC this can be anywhere at all, but if you don't, C:\Users\Public Documents\ does not need permanent admin rights. Only do this if you have a robust backup strategy in place!

Others

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 AppsAnywhere. You can also install it the conventional way on personal machines using the installer on the filestore at \\luna.lancs.ac.uk\FST\CH\NMR\Software\ACD_Freeware, but you will need admin rights (a local admin account is enough).

Compared to TopSpin 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 also open your NMR data directly from the network server without the need to make local copies of your data. You will still need to save your processed data locally though.

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.

Mestrelab Mnova NMR

Mnova is a popular NMR processing package available for Windows, MacOS and Linux, but this is not free. A small number of individuals in the Department use it, but these are currently paid for separately. Should this number increase it may become feasible to organise this centrally. We also have a single license for NMR Predict - contact Geoff if this is something you're interested in.

Free software

An extensive list of free NMR processing scripts (Python, R, Julia etc.) is maintained by Bryan Hanson. If you want something with a graphical interface, then NMRFx Analyst may be worth checking out.

Web-based

There are now web-based systems available so you can process your NMR data within a web browser. NMRium is the most fully-featured and is said to have a feature list comparable with MNova, while Splotch Labs is earlier in the development stages.

Magnetic Resonance Facilities

  • Solution State NMR

    The solution-state NMR facilities are located in A74 Faraday Building, accessible via A73 and are used for both research and teaching.

  • Solid State NMR

    The Department has a broad range of modern solid-state NMR instrumentation, including the joint second highest field wide-bore instrument in the UK and a wide range of probes.