Abstract
A general three-period homonuclear NMR experiment is analyzed in terms of the minimal scalar coupling topologies which can be detected. It is shown that the number of such minimal topologies is small, that specific topologies can be selected by appropriate choice of pathway types and quantum orders in the experiment, and that in experimental spectra each resonance can be ascribed to a particular minimal topology. The information content of 3D multiple-quantum spectroscopy and of many common homonuclear 2D NMR experiments is analyzed in terms of whether a given minimal topology is observable and can be interpreted. The use of pseudo-3D multiple-quantum spectroscopy as a method for automated identification of homonuclear scalar coupling topologies is explored using the computer programs Predictor, Equivalent, and Comparator.
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