APPLICATION OF THE SINGULAR-VALUE DECOMPOSITION METHOD FOR THE QUANTITATIVE INTERPRETATION OF THE NMR-SPECTRA OF PARAMAGNETIC COMPOUNDS

A possible new application for the 'singular value decomposition' (SVD ) method is described. With the help of SVD, the isotropic NMR shifts of paramagnetic metallorganic compounds of the type Cp(3)Ln . B (where Cp = eta(5)-cyclopentadienyl, B = neutral base and Ln = lanthanoid) w ere quantitatively interpreted in terms of dipolar and contact shifts. A brief review of alternative approaches to separate dipolar and cont act shifts is given, and the new method based on SVD is shown to be su perior on statistical grounds. (C) 1997 by John Wiley & Sons, Ltd.