Automated spectral analysis I: formation of a priori information by spectral simulation

A spectral simulation method is described for generating a priori information for use in parametric spectral analysis. The method makes use of GAMMA (S. A. Smith, T. O. Levante, B. H. Meier, R. R. Ernst, J. Magn. Reson., 106A, 75-105, 1994), a programming environment that facilitates simulation of magnetic resonance phenomena. The input parameters consist of the chemical shifts and scalar spin-coupling constants for the compounds to be analyzed, the acquisition pulse sequence, and the field strength used. The resultant spectral information consists of the relative amplitude, frequency, and phase of all resonances, which are stored in a spectral database. This procedure can be rapidly and conveniently modified to reflect different acquisition parameters and data analysis requirements.