The Samples App

Type samples in TopSpin to open the GUI. The window navigates to your current dataset directory and shows three views: a samples list, a timeline, and a catalogue. If the window is already open, typing samples brings it to the front.

Timeline

The timeline shows all experiments in chronological order, colour-coded by dimensionality (black = 1D, blue = 2D, green = 3D+). Even without sample annotations, this gives you a navigable index of your data. Double-click any experiment to open that dataset in TopSpin.

For SampleJet users, holder positions appear automatically in the timeline from experiment parameters, without any annotation required.

Retrospective Annotation

Right-click in the timeline and select the experiments that correspond to a single sample. The system sets the created and ejected timestamps from the first and last selected experiments. Fill in the form and save — the annotation appears as if you'd created it at the time.

Catalogue

The catalogue shows all samples across your configured root directories, with search and filtering. Use it to find samples by user, buffer composition, sample components, or any text in the label or notes. Configure root directories via Settings to enable multi-directory browsing.

Creating and Editing Samples

Click New... to create a sample annotation. All fields are optional:

• People: users, research groups
• Sample: label, components (name, concentration, isotopic labelling)
• Buffer: pH, solvent, chemical shift reference, buffer components
• NMR Tube: diameter, type, sample volume, SampleJet position
• Laboratory Reference: sample ID, lab book entry
• Notes: free-form text

The file is saved as YYYY-MM-DD_HHMMSS_[label].json in the experiment directory. Creating a new sample automatically ejects any previously active sample — you can only have one sample in the magnet at a time.

Select a sample and click Edit (or double-click) to modify it. Click Duplicate... to copy it as a template — useful for titration series or experiments where only a few parameters change.

Ejecting and Deleting

Click Mark as Ejected to timestamp when a sample was removed. Ejected samples can be deleted (this removes the JSON file; experiment data is unaffected). Active samples must be ejected before deletion.

Schema Versioning

New samples use the current schema version. When opening samples created with older schema versions, Sample Manager loads the correct historical schema. Saving the sample upgrades it to the current version. If a required schema version isn't installed, update your installation via git pull.