NEW FORM OF RATIONAL-FUNCTION IN NMR LINESHAPE FITTING - APPLICATION TO 4 OVERLAPPING RESONANCES FROM A 3-SPIN SYSTEM

The analyses of NMR and ESR spectra involve the accurate and fast dete rmination of parameters such as position, width and intensity in the p resence of noise. A new frequency domain method, using rational functi ons based on sets of orthogonal polynomials to simulate the NMR Linesh ape, has been developed. This method does not require any initial valu es for the parameters and is not restricted to a particular lineshape. It is illustrated by application to the simulated spectra of the four resonances for the C-26 and C-27 carbon atoms in the C-13 NMR spectru m of 16.67 moL% [25,26,27-C-13] cholesterol in dimyristoylphosphatidyl choline vesicles for various noise levels and spectrometer frequencies . (C) 1997 by John Wiley & Sons, Ltd.