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

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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.; Smith, Mark E.
In: Solid State Nuclear Magnetic Resonance, Vol. 35, No. 4, 01.07.2009, p. 243-252.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Kemp, TF & Smith, ME 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, vol. 35, no. 4, pp. 243-252. https://doi.org/10.1016/j.ssnmr.2008.12.003

APA

Kemp, T. F., & Smith, M. 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), 243-252. https://doi.org/10.1016/j.ssnmr.2008.12.003

Vancouver

Kemp TF, Smith ME. 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. 2009 Jul 1;35(4):243-252. doi: 10.1016/j.ssnmr.2008.12.003

Author

Kemp, Thomas F. ; Smith, Mark E. / QuadFit-A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters. In: Solid State Nuclear Magnetic Resonance. 2009 ; Vol. 35, No. 4. pp. 243-252.

Bibtex

@article{29e68e78e9de429385027d528a291f87,
title = "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 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).",
keywords = "NMR line shape simulation, Computer program, Interaction distribution, Amorphous materials",
author = "Kemp, {Thomas F.} and Smith, {Mark E.}",
year = "2009",
month = jul,
day = "1",
doi = "10.1016/j.ssnmr.2008.12.003",
language = "English",
volume = "35",
pages = "243--252",
journal = "Solid State Nuclear Magnetic Resonance",
issn = "1527-3326",
publisher = "ACADEMIC PRESS INC ELSEVIER SCIENCE",
number = "4",

}

RIS

TY - JOUR

T1 - QuadFit-A new cross-platform computer program for simulation of NMR line shapes from solids with distributions of interaction parameters

AU - Kemp, Thomas F.

AU - Smith, Mark E.

PY - 2009/7/1

Y1 - 2009/7/1

N2 - 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).

AB - 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).

KW - NMR line shape simulation, Computer program, Interaction distribution, Amorphous materials

U2 - 10.1016/j.ssnmr.2008.12.003

DO - 10.1016/j.ssnmr.2008.12.003

M3 - Journal article

VL - 35

SP - 243

EP - 252

JO - Solid State Nuclear Magnetic Resonance

JF - Solid State Nuclear Magnetic Resonance

SN - 1527-3326

IS - 4

ER -