Preprint: An open format for recording sample metadata alongside NMR experiments
Jul 2026
Sample composition is essential for interpreting and reproducing NMR experiments, yet it's
rarely recorded systematically at the point of acquisition. Our new preprint, with Tomas Lebl
and Nikita Harvey, describes a lightweight, versioned JSON schema for sample metadata —
components, buffers, tube/rotor details, personnel and lab references — stored alongside
experiment data with no server or database required.
The format is implemented in our NMR Sample
Management tools (a TopSpin plugin and a browser-based viewer), and is supported by
NOMAD, NMRTools.jl and NMR TITAN. We also map the schema onto the NMR-STAR ontology used by
the BMRB, and discuss how bench-level structured metadata can ease data deposition and FAIR
compliance. Community input is welcome ahead of a stable 1.0 release.
Read the preprint
here.