Premium
Application of the ‘Singular Value Decomposition’ Method for the Quantitative Interpretation of the NMR Spectra of Paramagnetic Compounds
Author(s) -
Reddmann Hauke
Publication year - 1997
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(199706)35:6<403::aid-omr102>3.0.co;2-y
Subject(s) - chemistry , paramagnetism , interpretation (philosophy) , nmr spectra database , spectral line , nuclear magnetic resonance , decomposition , singular value decomposition , computational chemistry , organic chemistry , condensed matter physics , algorithm , physics , computer science , programming language , astronomy
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=η 5 ‐cyclopentadienyl, B=neutral base and Ln=lanthanoid) were quantitatively interpreted in terms of dipolar and contact shifts. A brief review of alternative approaches to separate dipolar and contact shifts is given, and the new method based on SVD is shown to be superior on statistical grounds. © 1997 John Wiley & Sons, Ltd.