Total lineshape analysis of high-resolution NMR spectra powered by simulated annealing.
The novel algorithm for a total lineshape analysis of high-resolution NMR spectra has been developed. A global optimization by simulated annealing has been applied that has allowed to overcome the main trouble of common approaches which had frequently returned solutions for local minima rather than for global ones. The algorithm has been verified for the four-spin test systems ABCD, and has been successfully used for analysis of experimental NMR spectra of proline. The approach has allowed to avoid a sophisticated manual setup of initial parameters and to conduct the analysis of complicated high-resolution NMR spectra nearly automatically.
State Scientific Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow 105118, Russia; Department of Chemistry, Moscow State University, Moscow 119991, Russia.
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Cheshkov
N.N. Semenov Institute of Chemical Physics of Russian Academy of Sciences, Moscow 119991, Russia.
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Sinitsyn
State Scientific Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow 105118, Russia; Department of Chemistry, Moscow State University, Moscow 119991, Russia; Department of Organic Chemistry, University of Geneva, 1211 Geneva, Switzerland.
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Sheberstov
Department of Chemistry, Moscow State University, Moscow 119991, Russia. Electronic address: chertkov@org.chem.msu.ru.
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Chertkov
Proline; Simulated annealing; Spin–spin coupling constants; Total lineshape analysis