Documentation

Glossary

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

Candidate. A structure hypothesis 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.

JCAMP-DX. A common spectroscopic exchange format named on the live product.

Match. A ranking score shown on the public example. 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.

RMSD. Root-mean-square deviation; on the public 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.