Simulation of One-Dimensional Magnetic Resonance Powder Line Shapes Reduced to Area Computation

Up to now, computation of magnetic resonance powder lineshapes has been performed by summing single-crystal spectra computed at different orientations. In this Letter, a novel method to compute one-dimensional magnetic resonance powder spectra from experiments with axially symmetric setup is proposed. It is based on an adaptive interpolation technique requiring the calculation of contours of constant transition frequency and constant line amplitude. and of the area of the regions enclosed by such contours. The method is given mathematical justification, is implemented in a computer program, and its efficiency is compared with that of existing methods. Extension to multi-dimensional spectra and to experiments with non-axial setup is briefly discussed.