Disclosure: I created NMR Workbench, and this is a free dataset release. The spectra are synthetic; the NMRium browser interactions, screenshots and saved application states were actually recorded.
NMR helps chemists study molecular structure. This collection focuses on the software steps used to correct phase and chemical-shift references.
The release contains 11,270 verified workflows, 96,922 GUI actions and 108,192 screenshots/SFT examples (approximately 75.1 GB).
Demo and original announcement on X:
https://x.com/ubermensch_hb/status/2107894949601759371
Each accepted workflow was saved, reopened in a fresh browser and checked numerically against a known reference. Tasks include zero-order phase correction, chemical-shift referencing, combined corrections and already-correct controls.
The sft configuration pairs a screenshot, instruction and prior actions with a target action. The trajectories configuration includes before/after observations. Parquet data and saved evidence are available directly here:
https://huggingface.co/datasets/priyanshu-harshbodhi/nmr-workbench-large-v2
Scope: reference-assisted scripted demonstrations on synthetic spectra, a development split, and no established model-improvement result. This is intended for next-action training experiments, not clinical use or an independent test benchmark.
I’d appreciate feedback on the schema and what additional data would make it useful for scientific computer-use research.
submitted by /u/Both-Performance6814
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