Mnova NMRPredict

Fast and accurate prediction of NMR data from a chemical structure. This tool is useful for any chemist or expert who needs to be assisted in assigning peaks, confirming a structure, or understanding a spectrum. It computes and displays accurate chemical shifts for a large variety of nuclei (1H, 13C, 11B, 15N, 17O, 19F, 29Si, 31P) and scalar coupling constants (1H-1H, 1H-19F, and 13C-19F couplings).

It is based on powerful prediction algorithms including traditional HOSE code methods, Increments-based methods, as well as on state-of-the-art machine-learning techniques (i.e. neural networks, random forests and partial least squares). In addition, the software can be trained for improving prediction accuracy by building NMR databases with already assigned molecular structure.

For more information: Mestrelab