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Evolutionary algorithms to solve complicated NMR spectra

TitleEvolutionary algorithms to solve complicated NMR spectra
Publication TypeJournal Article
Year of Publication2009
AuthorsMeerts, WL, de Lange, CA, Weber, ACJ, Burnell, EE
JournalJournal of Chemical Physics
Volume130
Pagination8
Date PublishedJan
Type of ArticleArticle
ISBN Number0021-9606
KeywordsALKYL CHAINS, AUTOMATED-ANALYSIS, evolutionary computation, HIGH-RESOLUTION NMR, liquid crystals, magnetic resonance, MOLECULAR-STRUCTURE, MULTIPLE-QUANTUM SPECTRA, NEMATIC LIQUID-CRYSTALS, ORDER, organic compounds, PROTON, SHAPE, SOLUTES, spectroscopy computing, STRATEGY
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 <= 8) are readily analyzed. The analysis of larger spin systems is more difficult, and often impossible. In this paper we present the application of a general automated evolutionary algorithm to solve the highly complex proton NMR spectrum of the 12-spin system pentane, a solute that interconverts rapidly among several symmetry-unrelated conformations. The interpretation of the spectral parameters that are obtained from the analysis requires the use of a model to connect relative orientational orders in symmetry-unrelated conformers.

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