Documentation

Glossary

Shared language for Spectra — ranking, evidence, dereplication, ROSE and related NMR identification terms.

Accept / reject. The chemist’s decision on a published candidate. Reject can record a comment and start a new identification.

Candidate. A named, complete structure returned for review.

Dereplication. Recognizing a known compound or close analogue in a mixture or extract so isolation effort is not wasted.

Evidence. The observed signals and residuals used to support or reject a candidate.

Foundation model. Here, a model pretrained on large spectral corpora. ROSE is the public 1H research model; Spectra is the product.

Gate. A stop in the analysis. Input, preprocessing, peak picking and identification each wait until you confirm the step.

JCAMP-DX. A common spectroscopic exchange format.

Match. A ranking score shown with each candidate. Not a confirmation probability.

Open-world identification. Identifying a compound without an assumed structure. Higher residual risk than verification.

Physics-guided validation. Comparing predicted and measured shifts and discarding hypotheses the data cannot support.

Preprocessing. Phase, baseline, reference and solvent preparation before peak picking. Already processed files can skip it.

RMSD. Root-mean-square deviation; on the teaching example, a 13C shift residual.

ROSE. Public 1H NMR foundation model (Reusable One-dimensional Spectrum Embeddings).

Shortlist. The small set of candidates a chemist should actually inspect.

Spectra / Spectra AI. The commercial product. Auth screens use Spectra AI; the public brand is Spectra by ROMBO AI.

Verification. Testing whether a proposed structure is consistent with the spectrum.