Toward a Generalized Algorithm for the Automated Analysis of Complex Anisotropic NMR Spectra

✍ Scribed by F. Castiglione; M. Carravetta; G. Celebre; M. Longeri

• Publisher: Elsevier Science
• Year: 1998
• Tongue: English
• Weight: 217 KB
• Volume: 132
• Category: Article
• ISSN: 1090-7807
• DOI: 10.1006/jmre.1997.1347

✦ Synopsis

An existing algorithm, founded on the works of Stephenson and

There is a basic difference between the traditional CB-B Binsch, for the automatic analysis of isotropic or simple anisoapproach and automatic analysis programs since, in the fortropic NMR spectra has been improved to treat very complex mer, many hours of an experienced operator's time are re-NMR spectra of molecules dissolved in nematic solvents. The main quired, whereas what is needed in the latter is (ideally) just options added to the original algorithm are a wider choice of CPU time.

smoothing functions; the use of the principal component regression

There is not yet an automatic procedure for anisotropic method; and the possibility of selecting molecular coordinates, spectra with performance comparable to that for isotropic order parameters, and spectral parameters as variables of the probspectra. The difference in behavior can be easily understood lem. By means of these new options, it has been possible to analyze by recalling that anisotropic spectra differ from isotropic automatically NMR spectra (even depending on 27 spectral parameters) of 16 molecules in an anisotropic environment. Details spectra in that they lack the typical cluster structure of the of each case are discussed. ᭧ 1998 Academic Press latter. As far as we know, the only programs of this kind are DANSOM (7) and DAISY (8), both implementations of DAVINS, where the spin Hamiltonian has been modified in order to deal with dipolar couplings (as a further improve-