Thursday, January 31, 2008

NMRPredict as robot-referee

As well-known within the NMR-community NMRPredict uses CSEARCH-technology for predicting and searching X-nuclei spectra. The databases behind consist of the combined collections of CSEARCH and SPECINFO.

One out of many possible applications of such a program like NMRPredict is the field of structure-verification. An excellent example has been analyzed coming from the debate on 1,7-Diaza[12]annulenes, which have been shown by Manfred Christl to be well-known pyridinium salts. A simple spectral similarity search using NMRPredict - either applied by the authors of the 2 papers (Angew.Chem. & Org.Lett.) or by the referees - would have shown that these spectral data are known since 1980. A detailed analysis including screen dumps can be found on:

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