Prediction of H1-NMR Spectra

The prediction of H1-NMR spectra within MODGRAPH's NMRPredict-program is based on the algorithms developed by Ray Abraham's and Ernö Pretsch's groups. Both techniques have excellent performance on their own, but a combination of these method gives superior results.

I am proud that I could apply the 'Best'-technology, which has been already successfully implemented into the HOSE-code and NN-based prediction engines for C13, to the H1-prediction module giving an average deviation of 0.18ppm on a testset of 90,000 well-assigned proton-spectra provided by Wiley. It was a great pleasure to me to work together with Ernö and Ray on this subject. We all know, that there is space for further improvements - the corresponding concepts are already there and are waiting for implementation and subsequent testing.

For detailed information have a look into:
http://www.modgraph.co.uk/best_proton_press_release.htm

Real-world structure verification examples can be found on the MESTRELAB RESEARCH webpage:
http://www.mestrec.com/recursos.php?idr=54&i18n=1
http://www.mestrec.com/recursos.php?idr=55&i18n=1