Automated analysis of two-dimensional correlation spectra. Assembly of fragments into networks of coupled spins

Abstract

The fine structures of multiplets in two-dimensional correlation spectra arise from coherence transfer processes that can be rationalized in terms of connectivity diagrams. These can be derived from conventional energy-level diagrams, which in turn reflect the networks of coupled spins. Automated analysis of multiplets in two-dimensional spectra does not yield the global coupling networks, but merely a set of hypothetical fragments of the networks. The relationship between the fragments and the parent coupling networks can be formulated in the terminology of graph theory. An algorithm which allows one to assemble hypothetical fragments (which may be partly contradictory) in order to obtain proposals for the entire coupling networks is described.