NMR Sample Manager for TopSpin

Installation

1. Clone the Repository

Choose a location where you have write permissions — your home directory for single-user installations, or a shared lab directory for multi-user facilities. You cannot install within TopSpin's own /opt/topspin... directories.

cd ~
git clone https://github.com/nmr-samples/topspin.git

If you don't have git, download the repository as a ZIP file and extract it.

2. Configure TopSpin's Python Path

In TopSpin, type setres to open the Resource Editor. Navigate to Directories → Manage source directories for edpul, edau, etc. In the popup, select the Jython Programs tab and add the full absolute path to your topspin/src directory (e.g. /home/username/topspin/src or /Users/username/topspin/src on macOS).

TopSpin setres configuration screenshot

Save and restart TopSpin.

3. Verify

Type samples in TopSpin's command line. The Sample Manager window should appear, showing a timeline of your experiments.

TopSpin samples app screenshot

4. Configure root directories

In the samples app, click the Settings button in the bottom-left corner and add your root directories (e.g. /home/user/nmr-data or /Users/user/nmr-data). These are the directories where the app searches for samples to catalogue.

Settings form screenshot showing root directories field

Updating

The app checks for updates automatically on startup (if the spectrometer is online).

Update notification screenshot

To update:

cd /path/to/topspin
git pull

Restart TopSpin to load the updated code.

Multi-User Installations

Install in a shared location accessible to all users. Each user then adds the shared path to their own TopSpin configuration via setres.

Uninstallation

Remove the Sample Manager path from setres, save, and restart TopSpin. Optionally delete the topspin directory. Your sample metadata JSON files are not affected — they remain in your data directories.