An efficient peak assignment algorithm for two-dimensional NMR correlation spectra of framework structures

An algorithm is described for efficiently assigning the resonances in NMR spectra to the inequivalent atoms in the structure under study based on the information in two-dimensional NMR correlation experiments and the 'connectivities' known from the structure. The algorithm, which is based on basic graph theory concepts, finds all possible assignments sets which are consistent with the experimentally observed correlations and known …