SIMQUADNMR: a program for simulation and interpretation of multiple quantum-filtered NMR spectra of quadrupolar nuclei.
In this paper, we present a computer program which simulates NMR multiple quantum-filtered spectra of quadrupolar nuclei as a function of physical parameters, of the type of experiment and experimental conditions. The program works by solving relaxation theory equations for the given system, and it can be useful in order to plan the ideal conditions to set up specific experiments or to give a physical interpretation of experimental results. The program allows to independently follow the dependence of individual coherences and relaxation rates as a function of up to 50 parameters regarding the physical properties of the system under investigation, sample conditions and instrumental setup making it an helpful tool also for teaching purposes.
D'Amelio
Nicola
N
Department of Chemistry and the NMR Center, University of Siena, Via A.Moro, 53100 Siena, Italy.
Gaggelli
Elena
E
Molteni
Elena
E
Valensin
Gianni
G
D000465:Algorithms; D016880:Anisotropy; D009682:Magnetic Resonance Spectroscopy; D012815:Signal Processing, Computer-Assisted; D012964:Sodium / Q000737:chemistry; D012984:Software
D012964:Sodium