Full-profile refinement by derivative difference minimization
Publication type: Journal Article
Publication date: 2004-09-11
scimago Q1
wos Q1
SJR: 1.183
CiteScore: 8.5
Impact factor: 2.8
ISSN: 00218898, 16005767
General Biochemistry, Genetics and Molecular Biology
Abstract
A new method of full-profile refinement is developed on the basis of the minimization of the derivatives of the profile difference curve. The use of the derivatives instead of the absolute difference between the observed and calculated profile intensities allows refinement independently of the background. The procedure is tested on various powder diffraction data sets and is shown to be fully functional. Besides having the capability of powder diffraction structure analysis without modelling the background curve, the method is shown to allow the derivation of structure parameters of even higher quality than those obtained by Rietveld refinement in the presence of systematic errors in the model background function. The derivative difference minimization principles may be used in many different areas of powder diffraction and beyond.
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272
Total citations:
272
Citations from 2024:
23
(8%)
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GOST
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Solovyov L. A. Full-profile refinement by derivative difference minimization // Journal of Applied Crystallography. 2004. Vol. 37. No. 5. pp. 743-749.
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Solovyov L. A. Full-profile refinement by derivative difference minimization // Journal of Applied Crystallography. 2004. Vol. 37. No. 5. pp. 743-749.
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RIS
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TY - JOUR
DO - 10.1107/S0021889804015638
UR - https://doi.org/10.1107/S0021889804015638
TI - Full-profile refinement by derivative difference minimization
T2 - Journal of Applied Crystallography
AU - Solovyov, Leonid A.
PY - 2004
DA - 2004/09/11
PB - International Union of Crystallography (IUCr)
SP - 743-749
IS - 5
VL - 37
SN - 0021-8898
SN - 1600-5767
ER -
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BibTex (up to 50 authors)
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@article{2004_Solovyov,
author = {Leonid A. Solovyov},
title = {Full-profile refinement by derivative difference minimization},
journal = {Journal of Applied Crystallography},
year = {2004},
volume = {37},
publisher = {International Union of Crystallography (IUCr)},
month = {sep},
url = {https://doi.org/10.1107/S0021889804015638},
number = {5},
pages = {743--749},
doi = {10.1107/S0021889804015638}
}
Cite this
MLA
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Solovyov, Leonid A.. “Full-profile refinement by derivative difference minimization.” Journal of Applied Crystallography, vol. 37, no. 5, Sep. 2004, pp. 743-749. https://doi.org/10.1107/S0021889804015638.
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