Nuclear magnetic resonance line shape analysis by the method of non-linear least squares

Abstract

A non-linear least squares procedure is described for fitting n.m.r. data from resonances broadened by chemical exchange to the equations of Gutowsky and Holm. The method has been incorporated into an Algol 60 computer program, and its use is illustrated by some ¹³C n.m.r. data obtained by the pulse Fourier transform method. The program allows for up to six parameters (including the relaxation time) to be varied simultaneously to obtain the best n.m.r. line shape as judged by the minimum least squares criterion.