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

Kemp, Thomas F. and Smith, Mark E. (2009) QuadFit-A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters. Solid State Nuclear Magnetic Resonance, 35 (4). pp. 243-252.

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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 Al-27 (nuclear spin I = 5/2) in an atomically disordered aluminoborate mullite, Cu-65 (I = 3/2) in CuInSe2 and B-10 (I = 3) in amorphous B2O3. 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).

Item Type: Article
Journal or Publication Title: Solid State Nuclear Magnetic Resonance
Uncontrolled Keywords: NMR line shape simulation, Computer program, Interaction distribution, Amorphous materials
Subjects: UNSPECIFIED
Departments: VC's Office
ID Code: 52823
Deposited By: ep_importer_pure
Deposited On: 28 Feb 2012 11:41
Refereed?: Yes
Published?: Published
Last Modified: 09 Apr 2014 23:09
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/52823

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