The Flexibility of SIMPSON and SIMMOL for Numerical Simulations in Solid-and Liquid-State NMR Spectroscopy |
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| Authors: | Thomas Vosegaard Anders Malmendal and Niels C Nielsen |
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| Institution: | (1) Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK;(2) Department of Mineralogy, Natural History Museum, London, SW7 5 BD, UK;(3) GeoForschungsZentrum Potsdam, Telegrafenberg, 14473 Potsdam, Germany; |
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| Abstract: | 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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