QSim, a program for NMR simulations

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QSim, a program for NMR simulations. / Helgstrand, Magnus; Allard, Peter.

In: Journal of Biomolecular NMR, Vol. 30, No. 1, 2004, p. 71-80.

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Helgstrand, Magnus ; Allard, Peter. / QSim, a program for NMR simulations. In: Journal of Biomolecular NMR. 2004 ; Vol. 30, No. 1. pp. 71-80.

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TY - JOUR

T1 - QSim, a program for NMR simulations

AU - Helgstrand, Magnus

AU - Allard, Peter

PY - 2004

Y1 - 2004

N2 - We present QSim, a program for simulation of NMR experiments. Pulse sequences are implemented and analyzed in QSim using a mouse driven interface. QSim can handle almost any modern NMR experiment, using multiple channels, shaped pulses, mixing, decoupling, phase-cycling and pulsed field gradients. Any number of spins with any spin quantum number can, in theory, be used in simulations. Relaxation is accounted for during all steps of pulse sequences and relaxation interference effects are supported. Chemical kinetics between any numbers of states can be simulated. Both classical and quantum mechanical calculations can be performed. The result of a simulation can be presented either as magnetization as a function of time or as a processed spectrum.

AB - We present QSim, a program for simulation of NMR experiments. Pulse sequences are implemented and analyzed in QSim using a mouse driven interface. QSim can handle almost any modern NMR experiment, using multiple channels, shaped pulses, mixing, decoupling, phase-cycling and pulsed field gradients. Any number of spins with any spin quantum number can, in theory, be used in simulations. Relaxation is accounted for during all steps of pulse sequences and relaxation interference effects are supported. Chemical kinetics between any numbers of states can be simulated. Both classical and quantum mechanical calculations can be performed. The result of a simulation can be presented either as magnetization as a function of time or as a processed spectrum.

U2 - 10.1023/B:JNMR.0000042962.00088.f4

DO - 10.1023/B:JNMR.0000042962.00088.f4

M3 - Article

VL - 30

SP - 71

EP - 80

JO - Journal of Biomolecular NMR

T2 - Journal of Biomolecular NMR

JF - Journal of Biomolecular NMR

SN - 1573-5001

IS - 1

ER -