Open Notebook NMR – interesting outlier(s)
Creators & Contributors
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.
Additional details
Description
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.
Identifiers
- GUID
- https://blogs.ch.cam.ac.uk/pmr/?p=722
- URL
- https://blogs.ch.cam.ac.uk/pmr/2007/10/23/open-notebook-nmr-interesting-outliers/
Dates
- Issued
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2007-10-23T22:36:00Z
- Updated
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2007-10-23T22:36:00Z