Here is a very common deviation from linearity, which I believe we can deal with. We believewe understand why, but would welcome confirmation (or dissension). And more important is whether we are allowed to do anything about it:
Ypu can see the original data at: nmrshiftdb10008656-2 (solvent: chloroform) As you can see the points do not lie on
y = x + c + eps
Why?
and another nmrshiftdb10006416-2 (solvent: chloroform)
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The first one is another misassignment. Look up the structure in the NMRShiftDB and you will see one correctly assigned and one misassigned spectrums. This kind of issues should be filed as ‘data’ bug report at:
http://sourceforge.net/tracker/?atid=560728&group_id=20485&func=browse
I’m will do this one.
Filed as:
http://sourceforge.net/tracker/index.php?func=detail&aid=1820353&group_id=20485&atid=560728
Another error: Pachyclavulide-A (should be C26 instead C27), MW=510
Found automatically by the following procedure within CSEARCH:
Search all unassigned methylgroups located at a ring junction. The methylgroup must be connected either with an up or down bond. As an additional condition, it can be specified if only “Q’s” are missing or if the multiplicity of missing lines can be ignored. I think a quite sophisticated check which goes into deep details of possible error sources. This level of sophistication, which goes far beyond any other existing program is exactly the reason, why you will be charged Euro 155.- per year when accessing some 425,000 NMR-spectra ( combined CSEARCH and SPECINFO-collection, for details see http://www.mestrec.com/index.php?idtp=18&i18n=1 ).
BTW: The money coming back from the users (not the taypayers !) goes 100% back into the project !
Misassignments NMRShiftDB (10008656-2) removed.
Misassignments NMRShiftDB (10006416-2) removed. 45.0 and 34.4 reversed.