ORGLIST:Re: ORGLIST - Free 13C NMR prediction

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From: Norwid-Rasmus Behrnd (behrndnr$##$yahoo.de)
Date: Wed Sep 17 2003 - 14:05:21 EDT


Dear Colleagues,

in addition to the free avaible prediction of 1H NMR spectra, mentioned by J. Aires de
Sousa, it may be useful to indicate, a free 13C NMR prediction is is avaible, too :

http://www.nmrshiftdb.org

On this site, you may transmit via a Java Applet the structure of your molecule.
Prediction is then possible using either measured spectra and / or calculated ones. The
basis set for this is consisting of approx. 6'000 structures and becames wealthier by
time - because, there is possiblity to transmit experimental spectra, too. On the other
hand, you may use this site like a database, too : You may enter experimental values and
search structures / substructres showing similar properties.

Norwid Behrnd

 --- "J.Aires de Sousa" <jas$##$fct.unl.pt> schrieb: > A new web service (SPINUS) is
available for the prediction of 1H NMR
> chemical shifts of organic compounds. The system relies on ensembles of
> neural networks, trained with ca. 800 experimental shifts, and is made
> freely available to illustrate how neural networks can be used for fast
> structure-based estimation of NMR properties.
>
> The interface requires a common Java-enabled web browser, and MDL's
> Chime plugin for the visualization of results and 3D models.
>
> Access to SPINUS is at:
> http://www.dq.fct.unl.pt/spinus
> http://www2.chemie.uni-erlangen.de/services/spinus

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