Here is an interesting outlier which caught me out, until Christoph explained it. Here are two spectra. They are both from the same source:
(There are 3 peaks – note the disagreement)
Also 3 peaks.
Here is the metadata for the second one (the first is similar and also from DKFZ spektren.
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Molecule (10006328)
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www.nmrshiftdb.org_dkfz_2003/02/28_04:43:20_0096
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|---|---|
| Chemical name(s) | 1,2-CYCLOHEXANEDIONE,ENOL FORM |
| Molecular weight | 112.127 |
| Number of all rings, size of smallest set of smallest rings | 1, 1 |
| CAS-Number | |
| Molecule keywords | |
| Type | 13C |
| Temperature [K] | 298 |
| Field Strength [MHz] | Unreported |
| Additional comments | DKFZ ‘spektren’ database: TMS/; No temperature information available, assumed 298 K.; Multiplicities generated automatically from H count |
| Spectrum categories | dkfz spektren database |
What’s going on? Can you reconcile the apparent discrepancies? The actual “error” was one of the many possibilities we listed before we started.