Saturday, May 9, 2009

Quality Analysis of Journals with respect to their C13-NMR Data

I have analyzed the combined CSEARCH and SPECINFO - collections, which are commercially available via and as NMRPREDICT via , with respect to the quality of the underlying data and their origin in a large variety of journals.

The result of this investigation has been reviewed in 'Trends in Analytical Chemistry' and is available here:

I hope that this paper promotes the integration of spectral similarity searches and spectrum prediction engines during the peer-reviewing process. The largest NMR-database available is the combined CSEARCH+SPECINFO collection named NMRPredict (available from MODGRAPH, see ) holding some 450,000 spectra at the moment with the expectation of massive upgrades in the near future. Details about the ongoing data-extraction process can be found on:

The integration of the CSEARCH-based prediction engines into data processing programs is also possible - the available DLL fits into MESTRENOVA ( ) and into Bruker's TopSpin-program ( ).

Stay tuned - more to come ! Despite my 'impressive office', which can visited on ;-))

Wolfgang Robien