SIMULATION OF MAGNETIC-RESONANCE POWDER SPECTRA

The rapid simulation of magnetic resonance powder patterns by computer is discussed. Several methods of modeling sets of crystallite orientations are briefly considered and compared to the method introduced here. The new technique for determining a set of orientations to use in the simulations involves a spiral about the polar axis of the unit sphere. This method improves the approximation to a random distribution of orientations and allows simple interpolation methods to be applied whereby the number of points at which exact calculations of line positions and intensities must be done can be greatly reduced while the quality of the simulated spectrum is maintained. © 1992.