NMR Predictor

This page allows to predict the spectrum from the chemical structure based on "Spinus". You may find more information on the authors website.

References

• Aires-de-Sousa, M. Hemmer, J. Gasteiger, “Prediction of 1H NMR Chemical Shifts Using Neural Networks”, Analytical Chemistry, 2002, 74(1), 80-90 most of the proton descriptors are explained. In that work they were used for the prediction of 1H NMR chemical shifts by counterpropagation neural networks.
• Y. Binev, J. Aires-de-Sousa, "Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks", J. Chem. Inf. Comp. Sci., 2004, 44(3), 940-945 the development of the FFNNs and the selection of descriptors is explained.
• Y. Binev, M. Corvo, J. Aires-de-Sousa, "The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks", J. Chem. Inf. Comp. Sci., 2004, 44(3), 946-949 the use of an additional memory is described.

You need to install java 1.4 or later to see this applet.

How to proceed ? If you are really in hurry, just click here to get a predicted spectrum of ethylvinylether. 1. Draw a molecule, test with ethylvinylether or upload a molfile: Molfile: ethylvinylether.mol 5 4 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 M END 2. You are now ready to predict the NMR spectrum. Just click here to proceed. 3. You may also copy the ACS assignment

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We thanks Molecular Networks for providing the predicting engine.