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 http://chemgate.emolecules.com and as NMRPREDICT via http://www.modgraph.co.uk/ , 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:

http://dx.doi.org/10.1016/j.trac.2009.03.012

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 http://www.modgraph.co.uk/ ) 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:

http://nmrpredict.orc.univie.ac.at/csearchlite/update.htm

The integration of the CSEARCH-based prediction engines into data processing programs is also possible - the available DLL fits into MESTRENOVA ( http://www.mestrec.com/ ) and into Bruker's TopSpin-program ( http://www.bruker-biospin.com/topspin.html ).


Stay tuned - more to come ! Despite my 'impressive office', which can visited on http://nmrpredict.orc.univie.ac.at/csearchlite/Home_of_CSEARCH.html ;-))

Wolfgang Robien

4 comments:

Anonymous said...

It is possible to read the paper
without paying ???

Djalma Menezes de Oliveira said...

Any NMR predictor will be a good performance if don't consider the optmized geometry of the structure studied.

鑽石 said...

一個人的際遇在第一次總是最深刻的,有時候甚至會讓人的心變成永遠的絕緣。.........................

睡衣 said...

先告訴自己希望成為什麼樣的人,然後一步一步實踐必要的步驟。........................................