Prediction of ¹H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts

Fast accurate predictions of 1H NMR spectra of organic compounds play an important role in structure validation, automatic structure elucidation, or calibration of chemometric methods. The SPINUS program is a feed-forward neural network (FFNN) system developed over the last 8 years for the prediction of 1H NMR properties from the molecular structure. It was trained using a series of empirical proton descriptors. Ensembles of FFNNs were...