They have implemented a procedure that selects the "Best" C13 prediction for each atom from the two prediction methods (Neural Network + HOSE).īased on the idea that different predictors can be combined to form a potentially better predictor, we have added more predictors in Mnova 14 which are combined (using a Bayesian approach) with two main objectives: (1) Improve overall prediction accuracy (2) Reduce the number of prediction outliers. For example, in the case of 13C Prediction, Modgraph combines a Neural Network prediction with the so-called HOSE prediction ( ), both developed by Professor Wolfgang Robien of the University of Vienna and recognized as to offer the most reliable C13 NMR predictions for many years. Modgraph pioneered the concept of combining several NMR prediction methods (see, for instance ). Nowadays, when Machine and Deep Learning techniques are so popular, it is worth remembering that the predictions commercialized by Modgraph have used Neural Networks (in addition to other methods, vide infra) for more than 25 years already. It is really a privilege to offer prediction capabilities developed by the pioneers and leaders in the field for so many years. Since the very first release of Mnova, we have been (and still are!) very fortunate to include in the software the prediction of NMR spectra provided by Modgraph Consultants.
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