Example
Sample analysis — CASE-2043 schematic
Annotated walkthrough of the public Spectra example — an unknown in DMSO-d6 with three ranked flavonols. No confidential laboratory result is claimed.
This page explains the public schematic shown on the live Spectra homepage. It is labelled there as an example. It is not a measured client case, not a benchmark, and not a screenshot of a confidential session.
Analytical question
An unknown compound in DMSO-d6 needs a shortlist. The chemist has 1H and 13C at 600 MHz and wants to know which structures are consistent enough to review.
Available data
- Nuclei: 1H and 13C
- Field: 600 MHz
- Solvent: DMSO-d6
- Status on the card: for review
- Public note: 128 candidates screened, evidence per shift
No FID, no peak list and no raw integrals are published with the schematic. Do not invent them.
Quality checks
Before trusting any similar real case, confirm referencing to residual DMSO, inspect whether the 13C is complete, and decide if the sample is a single compound. The schematic assumes a reviewable unknown, not a crude extract.
Candidate generation
The product story is retrieval over a large compound library followed by ranking. The schematic does not name the library. We therefore do not state a retrieval-space size.
Ranked candidates
| Rank | Candidate | Match | 13C RMSD |
|---|---|---|---|
| 1 | Quercetin | 0.94 | 1.8 ppm |
| 2 | Luteolin | 0.71 | 3.4 ppm |
| 3 | Kaempferol | 0.66 | 4.1 ppm |
These three flavonols are chemically close. The table is teaching the review objects (rank, match, residual), not publishing a validated identification of quercetin.
Evidence
The homepage promises evidence per shift. This documentation page cannot show those shift assignments because they were not published as a table. In a real case you would open the top candidate and ask which carbons carry the 1.8 ppm residual.
Remaining uncertainty
Luteolin and kaempferol remain on the list. That is the point: a 0.94 match still leaves analogues on the desk. The status stays for review.
Next experiment
If this were a real unknown, a chemist might request a cleaner 13C, an authentic quercetin overlay, or a complementary 2D experiment the laboratory already validates. We do not prescribe a pulse sequence that the product has not published.
Final expert decision
The expert decides. Possible honest outcomes: confirm quercetin against a standard, dereplicate as a known flavonol, or keep the sample unknown if residuals or chromatography disagree.