A COMPUTER-ALGEBRA APPLICATION FOR THE DESCRIPTION OF NMR EXPERIMENTS USING THE PRODUCT-OPERATOR FORMALISM

In physics and chemistry the interactions of the system under investigation are, of course, expressed using the language of mathematics, especially algebra. The numerical counterpart of mathematics aided by developments in computer science has had its place in chemistry and physics for several decades now. Only in the past few years has computer algebra attracted more attention from chemists and physicists for aiding them in the manipulation of their algebraic expressions. This paper presents a set of Maple procedures that facilitate the computer manipulation of product-operator expressions for the description of the behavior of spins under pulses and during chemical-shift and coupling evolutions. It is intended for use by NMR spectroscopists as an aid for pulse sequence development and for educational purposes. © 1993 by Academic Press, Inc.