Friday, May 2, 2008

Misassigned NMR-Spectra

Today I have put my list of literature citations online, which are suspected to have at least one assignment error within their NMR-data.
This list has been generated by searching the string 'reassign' within the REMARK-field. Every data modification is documented by 'Operator/Date/Reason' within the remark. This long list holds 2,388 literature citations with more than 6,000 spectra, which have been reassigned either during data-input and/or during our correction cycles. For details see
http://nmrpredict.orc.univie.ac.at/csearchlite/NMR_misinterpretation.html

In the case of NMR-spectroscopy, data-curation is extremely important, because many assignments are based on comparison with reference material ..... imagine, what happens, when your reference material is wrong ? Your assignment is wrong too, but having now better statistical parameters ! Great, isnt it ?

8 comments:

Egon Willighagen said...

Now, it would be interesting to discuss patterns in these misassignments. Are there common mistakes? Do some information sources yield more misassigments than others (e.g. 1D versus 2D NMR)? Etc...

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