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 able to extract all the relevant NMR-parameters even in the presence of severe overlap and/or higher order effects where other aproaches provide only partial and vague shift and coupling information if at all.