NMR Data Processing

NMRium is browser-based and free to use. You can also use NMRium directly through NOMAD.

If you are analysing data stored on your own computer, you can load it into the NMRium page at https://www.nmrium.org/. If you are analysing data via NOMAD:

• Go to https://nomad.cs.ucl.ac.uk and click the user button to log in. Ensure you are connected to the UCL network. Click Datastore --> Search Experiments in the top right corner.
• Use the filters as needed then click Search. Your level of access to your group's data will be determined by your group settings.
• Select the experiments you want and click Open in NMRium at the top of the page. You can expand the folders as required to view individual experiments. You may also select multiple experiments to view in NMRium.
• Process the data using NMRium. There are tutorials to teach you how to do this at https://www.nmrium.org/tutorials. You can phase and baseline correct, calculate integrals and J-values, load in a chemical structure, assign signals to your molecule and more.
• You may also export the current view as an image for your paper, or the publication string including chemical shift and J-values.
• If you have made changes, click Save As at the top of the page to save a new dataset. You can access this later by going to Datastore --> Search Datasets.

The SoP NMR facility has purchased perpetual licences for the NMR suite on MestReNova. Each user of the facility may use these licences on up to 2 computers.

• Go to https://mestrelab.com/download and download version 15 of the MNova software.
• Open the software and copy the displayed Host ID. (If you have installed MestReNova previously, open it and double click ‘Licences’ in the bottom right corner to find the Host ID). Send the Host ID and your UCL login username to Nikita.
• Nikita will add your Host ID(s) to the list of allowed computers and send you the licence files.
• Open MestReNova again, double click ‘Licences’ in the bottom right corner and install the licence files. You must be connected to the UCL network to complete this step.
• To keep your licence active, you must open MestReNova while connected to the UCL network at least every 90 days.

TopSpin is available to download and use for free for academic users. Make sure you have plenty of space on your machine and that you have admin privileges.

• Go to this page on the Bruker website to download the TopSpin installer. You will need to register for a login using your UCL email address if you have not done this previously. You have a choice of versions, so you can install the software on Windows 11, AlmaLinux9 or MacOS operating systems. We suggest you install the latest version, even if you are used to older versions.
• Save the installation file to your desktop.
• Go to the academia licence page to request your free academic licence. You may need to be connected to the UCL network for this to work (either on-site or using the UCL VPN).
• Use the installation file on your desktop to install the software. You will need administration privileges to install TopSpin on your computer.
  • Generally you will want to simply accept the default options.
  • When prompted, choose to set up the software as 'Data processing only'.
  • Allocate your own account as the NMR Super User.
• You will need to input your valid licence code the first time you open the software. You may be prompted to run the 'cf' and 'expinstall' commands the first time. Run these and accept your way through the pop up windows. Use Ctrl+D or equivalent to toggle the data navigation window. You can right click on this to map your data locations. We suggest you choose one location to keep all your data in and map that.