Summary.
Addressing the need for numerical simulations in the design and interpretation of advanced solid- and liquid-state NMR experiments, we present a number of novel features for numerical simulations based on the SIMPSON and SIMMOL open source software packages. Major attention is devoted to the flexibility of these Tcl-interfaced programs for numerical simulation of NMR experiments being complicated by demands for efficient powder averaging, large spin systems, and multiple-pulse rf irradiation. These features are exemplified by fast simulation of second-order quadrupolar powder patterns using crystallite interpolation, analysis of rotary resonance triple-quantum excitation for quadrupolar nuclei, iterative fitting of MQ-MAS spectra by combination of SIMPSON and MINUIT, simulation of multiple-dimensional PISEMA-type correlation experiments for macroscopically oriented membrane proteins, simulation of Hartman-Hahn polarization transfers in liquid-state NMR, and visualization of the spin evolution under complex composite broad-band excitation pulses.
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Corresponding authors. E-mail: tv@chem.au.dk, ncn@imsb.au.dk
Received June 27, 2002; accepted July 8, 2002
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Vosegaard, T., Malmendal, A. & Nielsen, N. The Flexibility of SIMPSON and SIMMOL for Numerical Simulations in Solid-and Liquid-State NMR Spectroscopy. Monatshefte für Chemie 133, 1555–1574 (2002). https://doi.org/10.1007/s00706-002-0519-2
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DOI: https://doi.org/10.1007/s00706-002-0519-2