DP4-AI automated NMR data analysis: straight from spectrometer to structure.

A robust system for automatic processing and assignment of raw C and H NMR data DP4-AI has been developed and integrated into our computational organic molecule structure elucidation workflow. Starting from a molecular structure with undefined stereochemistry or other structural uncertainty, this system allows for completely automated structure elucidation. Methods for NMR peak picking using objective model selection and algorithms for matching the calculated C and H NMR shifts to peaks in noisy experimental NMR data were developed.