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A simple two-step automatic assignment procedure for complicated NMR spectra of solutes in liquid crystals using genetic algorithms

TitleA simple two-step automatic assignment procedure for complicated NMR spectra of solutes in liquid crystals using genetic algorithms
Publication TypeJournal Article
Year of Publication2007
AuthorsMeerts, WL, de Lange, CA, Weber, ACJ, Burnell, EE
JournalChemical Physics Letters
Volume441
Pagination342-346
Date PublishedJun
ISBN Number0009-2614
Abstract

The complexity of H-1 NMR spectra of solutes in partially ordered solvents such as liquid crystals increases rapidly with the number of spins. Spectra of simple solutes with sufficient symmetry and containing not too many spins (typically <= 6) are readily analysed. The analysis of larger spin systems is more difficult, and often impossible. In this Letter, we present the application of a general automated genetic algorithm to solving highly complex spin systems with minimal operator intervention. The robustness of the method is demonstrated for the nine-spin system p-bromo-biphenyl, a solute interconverting between two symmetry-related conformations. (c) 2007 Elsevier B.V.. All rights reserved.

URL<Go to ISI>://000247985400034