Spectral simulations incorporating gradient coherence selection

Computer-aided methods can considerably simplify the use of the product ope rator formalism for theoretical analysis of NMR phenomena, which otherwise becomes unwieldy for anything but simple spin systems and pulse sequences. In this report, two previously available programming approaches using symbo lic algebra (J. Shriver, Concepts Magn. Reson. 4, 1-33, 1992) and numerical simulation using object-oriented programming (S. A. Smith, T. O. Levante, B. H. Meier, and R. R. Emst, J. Magn. Reson. A 106, 75-105, 1994) have been extended to include the use of gradient operators for simulation of spatia lly localized NMR spectroscopy and gradient coherence selection. These meth ods are demonstrated using an analysis of the response of an AX(3) spin sys tem to the STEAM pulse sequence and verified with experimental measurements on lactate. (C) 1999 Academic Press.