SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy

Recent technique developments and applications of solid state NMR in characterising inorganic materials

“…DMFit is a program written by Massiot [41] which has basic processing capabilities and extensive fitting abilities for both 1D and 2D data. SIMPSON [42] has been developed to produce very accurate simulations of NMR spectra given a set of spins, their interactions and a pulse sequence using density matrix theory. WSolids [43] is a simulation program for NMR spectra rather than a fitting program.…”

Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127

“…This can be done using software such as WSOLIDS 131 or SIMPSON. 132 Alternatively, if the MAS lineshape is approximately Gaussian with a half width  hw , an estimate of the second-order quadrupolar-induced shift is given by: 129…”

Homonuclear decoupling for spectral simplification of carbon-13 enriched molecules in solution-state NMR enhanced by dissolution DNP

“…24 A three-spin system was considered with chemical shifts n A = 0, n M = 1, and n X = 3 kHz, and scalar coupling constants 1 J(A, M) = 50, 1 J(M, X) = 40 and 2 J(A, X) = 10 Hz (Fig. 4).…”

“…5,[28][29][30][31][32] The length of the pulses was t p = 1 ms in all cases, with rf field strengths for each individual comb in the range 0. 24 For the DNP experiments, a volume of 100 mL of 1.5 M [ 13 C 6 ,d 7 ]-glucose in D 2 O : H 2 O : glycerol-d 6 3 : 2 : 5 containing 40 mM TEMPOL was polarized at B 0 = 6.7 T and T = 1.2 K by microwave irradiation at 188.3 GHz (negative polarization) using 10 kHz frequency modulation swept over a bandwidth of 50 MHz. Multiple cross-polarization contacts where used to transfer the polarization from 1 H to 13 C CP.…”