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On the convergence of iterative computation in the LAOCOON 3 program

✍ Scribed by M. Attimonelli; O. Sciacovelli

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
226 KB
Volume
13
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The reasons which sometimes cause failure of convergence in the iteration of NMR spectra by LAOCOON 3 are discussed. The problem can be avoided by retaining the sequence of the eigenfunctions throughout the iterative process. In addition, assignment of the lines to start the iterative analysis can be facilitated by considering the dependence of the transitions on the NMR parameters in the simulation stage. LAOCOON 3, modified and extended to handle eight spin systems, has been successfully tested in the iterative analysis of the ^1^H NMR spectrum of naphthalene.

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