Lineshape calculations on spreadsheet software.
Spectral lineshapes reflecting slow molecular reorientation are calculated by a simplified numeric approach based on the stochastic Liouville equation. The relevant reorientation process is described by a stationary Markov operator which is, using a finite grid point method, represented by a matrix with a dimension equivalent to the number of orientational sites. A differential equation for the time evolution of the density matrix allows the development of the overall magnetization to be calculated in consecutive time steps. For increased convenience and flexibility, the algorithm can be installed using commercial spreadsheet software on a regular personal computer.
D000465:Algorithms; D005583:Fourier Analysis; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000295:instrumentation*; D008390:Markov Chains; D008838:Microcomputers; D008958:Models, Molecular; D012984:Software; D013269:Stochastic Processes