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Updated: Mar 15, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Total lineshape analysis of high-resolution NMR spectra powered by simulated annealing
D A Cheshkov1, D O Sinitsyn2, K F Sheberstov3
1State Scientific Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow 105118, Russia; Department of Chemistry, Moscow State University, Moscow 119991, Russia.
Abstract:
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.
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