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. ISSN 1527-3326

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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:
Journal Article
Journal or Publication Title:
Solid State Nuclear Magnetic Resonance
Uncontrolled Keywords:
/dk/atira/pure/core/keywords/physics
Subjects:
?? nmr line shape simulation, computer program, interaction distribution, amorphous materialsphysicsinstrumentationgeneral chemistrynuclear and high energy physicsradiationchemistry(all) ??
Departments:
ID Code:
52823
Deposited By:
Deposited On:
28 Feb 2012 11:41
Refereed?:
Yes
Published?:
Published
Last Modified:
16 Jul 2024 09:00