QuadFit—A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters

Abstract

A new Java computer program called QuadFit has been written to simulate NMR line shapes from solid materials. The program takes into account the major interactions, with a key feature that distributions of isotropic chemical shift and quadrupolar interaction parameters can be calculated, which are often encountered in amorphous and disordered materials. The quadrupolar interaction can be simulated for all the transitions for both half-integer and integer spins. The utility of the program is demonstrated with examples of 27Al (nuclear spin I = 5 2 ) in an atomically disordered aluminoborate mullite, 65Cu ( I = 3 2 ) in CuInSe 2 and 10B ( I=3) in amorphous B 2O 3. The program has good cross-platform compatibility and is written for high stability. The program has been designed with an easy to use graphical interface. It can be run efficiently on any reasonably powerful PC and is freely available from the Warwick website (http://go.warwick.ac.uk/quadfit).