Implementation and use of robust refinement in powder diffraction in the presence of impurities
A modification to the usual least‐squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refine...
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Veröffentlicht in: | Journal of applied crystallography 2009-06, Vol.42 (3), p.385-391 |
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creator | Stone, Kevin H. Lapidus, Saul H. Stephens, Peter W. |
description | A modification to the usual least‐squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures. |
doi_str_mv | 10.1107/S0021889809008450 |
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This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S0021889809008450</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Crystal structure ; Crystallography ; DIFFRACTION ; IMPLEMENTATION ; IMPURITIES ; least-squares analysis ; MATERIALS SCIENCE ; MIXTURES ; MODIFICATIONS ; national synchrotron light source ; powder diffraction data ; POWDERS ; Regression analysis ; Rietveld refinement ; robust refinement ; unmodeled impurities</subject><ispartof>Journal of applied crystallography, 2009-06, Vol.42 (3), p.385-391</ispartof><rights>International Union of Crystallography, 2009</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4828-435c83dc7c82f834804b41444c7edb21d07058e792ac05345cec0ad94a383b1c3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS0021889809008450$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS0021889809008450$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,777,781,882,1412,27905,27906,45555,45556</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/980252$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Stone, Kevin H.</creatorcontrib><creatorcontrib>Lapidus, Saul H.</creatorcontrib><creatorcontrib>Stephens, Peter W.</creatorcontrib><creatorcontrib>Brookhaven National Laboratory (BNL) National Synchrotron Light Source</creatorcontrib><title>Implementation and use of robust refinement in powder diffraction in the presence of impurities</title><title>Journal of applied crystallography</title><addtitle>J. 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Appl. Cryst</addtitle><date>2009-06</date><risdate>2009</risdate><volume>42</volume><issue>3</issue><spage>385</spage><epage>391</epage><pages>385-391</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><abstract>A modification to the usual least‐squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS‐Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><doi>10.1107/S0021889809008450</doi><tpages>7</tpages></addata></record> |
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source | Wiley Online Library Journals Frontfile Complete; Alma/SFX Local Collection |
subjects | Crystal structure Crystallography DIFFRACTION IMPLEMENTATION IMPURITIES least-squares analysis MATERIALS SCIENCE MIXTURES MODIFICATIONS national synchrotron light source powder diffraction data POWDERS Regression analysis Rietveld refinement robust refinement unmodeled impurities |
title | Implementation and use of robust refinement in powder diffraction in the presence of impurities |
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