Total lineshape analysis of high-resolution NMR spectra powered by simulated annealing

[Display omitted] •Existent concepts for the total lineshape analysis are reviewed.•The limits of methods based on broadening concept were investigated.•Simulated annealing was successfully applied for the analysis of NMR spectra.•Experimental spin–spin coupling constants of proline were thoroughly...

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Bibliographic Details
Published in:Journal of magnetic resonance (1997) 2016-11, Vol.272, p.10-19
Main Authors: Cheshkov, D.A., Sinitsyn, D.O., Sheberstov, K.F., Chertkov, V.A.
Format: Article
Language:English
Subjects:
Proline
Simulated annealing
Spin–spin coupling constants
Total lineshape analysis
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Summary:[Display omitted] •Existent concepts for the total lineshape analysis are reviewed.•The limits of methods based on broadening concept were investigated.•Simulated annealing was successfully applied for the analysis of NMR spectra.•Experimental spin–spin coupling constants of proline were thoroughly revised. 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.
ISSN:1090-7807
1096-0856
DOI:10.1016/j.jmr.2016.08.012