Use case
NMR compound verification
Use Spectra to test whether 1H and 13C data support a proposed structure before you treat the identity as closed.
Target user
A chemist who already has a proposed structure — a synthetic target, a purchased standard, or a literature assignment — and needs to know whether the NMR in hand actually supports it.
Specific problem
Verification looks easy until two analogues share a 1H pattern. The time sink is not drawing the molecule; it is proving that the observed carbons and protons belong to that molecule and not to a close isomer.
Existing workflow
Most laboratories process in TopSpin or Mnova, compare to a predicted or reference spectrum, and argue in a notebook. The argument is often hard to hand to a colleague at 6 p.m.
Where time is lost
Re-predicting shifts in one tool, searching a library in another, and writing the discrepancy list by hand. Fatigue errors appear on the fourth spectrum of the night.
How Spectra assists
Spectra takes the proposed-structure job as verification: retrieve nearby candidates, compare predicted and measured shifts, and show which alternatives still fit. You keep the right to reject the top rank.
Data typically required
1H and 13C, solvent, field, and the proposed structure. A formula helps when analogues differ by oxygen count.
Resulting output
A shortlist in which the proposed structure should appear near the top if the data support it, plus residual error that shows whether a neighbour is still viable.
Limitations
Verification cannot create missing 13C. If the proposed molecule is wrong and the correct one is absent from the library, you will see a poor residual or a confident wrong neighbour.
Recommended validation
Compare the shortlist to your independent prediction or reference spectrum. Record unexplained peaks. Do not mark a batch as identity-confirmed on rank alone.
Related: running an analysis, sample analysis.