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Lipari-Szabo mapping: A graphical approach to Lipari-Szabo analysis of NMR relaxation data using reduced spectral
M Andrec1, G T Montelione, R M Levy
1Center for Advanced Biotechnology and Medicine, and Department of Chemistry, Rutgers, The State University of New Jersey, Piscataway 08854-8087, USA. andrec@lutece.rutgers.edu
Abstract:
In this paper, we explore connections between the Lipari-Szabo formalism and reduced spectral density mapping, and show how spectral density estimates can be associated with Lipari-Szabo parameters via a simple geometric construction which we call Lipari-Szabo mapping. This relationship can be used to estimate Lipari-Szabo parameters from spectral density estimates without the need for nonlinear optimization, and to perform 'model selection' in a graphical manner. The Lipari-Szabo map also provides insight into the Lipari-Szabo model, and allows us to determine when a given set of experimental spectral densities are inconsistent with the Lipari-Szabo formalism. Practical applications of Lipari-Szabo mapping in conjunction with more traditional analysis methods are discussed.