NMR spectroscopy is an extremely powerful tool providing valuable structural and also quantitative information for the characterization of single compounds and mixtures.

NMR parameters (chemical shifts and coupling constants) extracted from 1D-1H spectra already provide comprehensive structural information. However, spectral overlap and higher order effects pose a challenge making these NMR parameters difficult to access.

Complete NMR spectral analysis using quantum mechanical optimization of NMR parameters to match the actual ones in the experimental data is a classic approach to handle this problem and used to be the gold standard of spectral analysis.