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GIWAXS‐SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing‐incidence wide‐angle X‐ray scattering of organic materials
Grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist t...
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| Published in: | Journal of applied crystallography 2020-08, Vol.53 (4), p.1108-1129 |
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| Main Authors: | , , , , , , |
| Format: | Article |
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| cited_by | cdi_FETCH-LOGICAL-c3933-634d54268ef2a1b7af414b2eaa638176051b31827ebf597c2513b1597ecb80913 |
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| cites | cdi_FETCH-LOGICAL-c3933-634d54268ef2a1b7af414b2eaa638176051b31827ebf597c2513b1597ecb80913 |
| container_end_page | 1129 |
| container_issue | 4 |
| container_start_page | 1108 |
| container_title | Journal of applied crystallography |
| container_volume | 53 |
| creator | Savikhin, Victoria Steinrück, Hans-Georg Liang, Ru-Ze Collins, Brian A. Oosterhout, Stefan D. Beaujuge, Pierre M. Toney, Michael F. |
| description | Grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS‐SIIRkit, where SIIR stands for scattering intensity, indexing and refraction. The package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.
A software package is described for grazing‐incidence wide‐angle X‐ray scattering geared towards weakly ordered materials, with functionality including scattering intensity normalization/uncertainty estimation, scattering pattern indexing and refractive shift correction. |
| doi_str_mv | 10.1107/S1600576720005476 |
| format | article |
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A software package is described for grazing‐incidence wide‐angle X‐ray scattering geared towards weakly ordered materials, with functionality including scattering intensity normalization/uncertainty estimation, scattering pattern indexing and refractive shift correction.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S1600576720005476</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Crystal structure ; GIWAXS ; Graphical user interface ; Grazing ; grazing-incidence wide-angle X-ray scattering ; Incidence ; Indexing ; Learning curves ; MATERIALS SCIENCE ; Organic materials ; Refraction ; Scattering ; Structural analysis ; Thin films ; Toolkits ; Uncertainty</subject><ispartof>Journal of applied crystallography, 2020-08, Vol.53 (4), p.1108-1129</ispartof><rights>International Union of Crystallography, 2020</rights><rights>Copyright Blackwell Publishing Ltd. Aug 2020</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3933-634d54268ef2a1b7af414b2eaa638176051b31827ebf597c2513b1597ecb80913</citedby><cites>FETCH-LOGICAL-c3933-634d54268ef2a1b7af414b2eaa638176051b31827ebf597c2513b1597ecb80913</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS1600576720005476$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS1600576720005476$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,315,786,790,891,27957,27958,50923,51032</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1656570$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Savikhin, Victoria</creatorcontrib><creatorcontrib>Steinrück, Hans-Georg</creatorcontrib><creatorcontrib>Liang, Ru-Ze</creatorcontrib><creatorcontrib>Collins, Brian A.</creatorcontrib><creatorcontrib>Oosterhout, Stefan D.</creatorcontrib><creatorcontrib>Beaujuge, Pierre M.</creatorcontrib><creatorcontrib>Toney, Michael F.</creatorcontrib><creatorcontrib>SLAC National Accelerator Lab., Menlo Park, CA (United States)</creatorcontrib><title>GIWAXS‐SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing‐incidence wide‐angle X‐ray scattering of organic materials</title><title>Journal of applied crystallography</title><description>Grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS‐SIIRkit, where SIIR stands for scattering intensity, indexing and refraction. The package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.
A software package is described for grazing‐incidence wide‐angle X‐ray scattering geared towards weakly ordered materials, with functionality including scattering intensity normalization/uncertainty estimation, scattering pattern indexing and refractive shift correction.</description><subject>Crystal structure</subject><subject>GIWAXS</subject><subject>Graphical user interface</subject><subject>Grazing</subject><subject>grazing-incidence wide-angle X-ray scattering</subject><subject>Incidence</subject><subject>Indexing</subject><subject>Learning curves</subject><subject>MATERIALS SCIENCE</subject><subject>Organic materials</subject><subject>Refraction</subject><subject>Scattering</subject><subject>Structural analysis</subject><subject>Thin films</subject><subject>Toolkits</subject><subject>Uncertainty</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqFkc1KAzEUhQdR8PcB3AXdWs1NZpIZd1L8qQiCVewuZNJMjY6JJilaVz6Cj-Cz-SRmrIuCC1fncPjOzSU3y7YB7wNgfjAEhnHBGSc4ac7ZUrbWRb0uW17wq9l6CPcYQ0LJWvZ5Org9Gg2_3j-Gg8HVg4mHKCgZo_bGTpCxUdtg4mwv2bF-7TJpx8jrxksVjbNIyVZNW_njo3NtGoEa59HEy7eEp8HGKjPWVmn0kjQF0k5ajUbJeTlbfM41yPmJtEahR9llsg2b2UqTRG_96kZ2c3J83T_rXVyeDvpHFz1FK0p7jObjIies1A2RUHPZ5JDXREvJaAmc4QJqCiXhum6KiitSAK0hOa3qEldAN7Kd-VwXohFBmajVnXLWahUFsIIVHCdodw49efc81SGKezf1Nu0lSE4xZgRIlSiYU8q7ENJfiSdvHqWfCcCiu5b4c63UqeadF9Pq2f8Fcd6_IifDAkpKvwH_zJzU</recordid><startdate>202008</startdate><enddate>202008</enddate><creator>Savikhin, Victoria</creator><creator>Steinrück, Hans-Georg</creator><creator>Liang, Ru-Ze</creator><creator>Collins, Brian A.</creator><creator>Oosterhout, Stefan D.</creator><creator>Beaujuge, Pierre M.</creator><creator>Toney, Michael F.</creator><general>International Union of Crystallography</general><general>Blackwell Publishing Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>202008</creationdate><title>GIWAXS‐SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing‐incidence wide‐angle X‐ray scattering of organic materials</title><author>Savikhin, Victoria ; Steinrück, Hans-Georg ; Liang, Ru-Ze ; Collins, Brian A. ; Oosterhout, Stefan D. ; Beaujuge, Pierre M. ; Toney, Michael F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3933-634d54268ef2a1b7af414b2eaa638176051b31827ebf597c2513b1597ecb80913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Crystal structure</topic><topic>GIWAXS</topic><topic>Graphical user interface</topic><topic>Grazing</topic><topic>grazing-incidence wide-angle X-ray scattering</topic><topic>Incidence</topic><topic>Indexing</topic><topic>Learning curves</topic><topic>MATERIALS SCIENCE</topic><topic>Organic materials</topic><topic>Refraction</topic><topic>Scattering</topic><topic>Structural analysis</topic><topic>Thin films</topic><topic>Toolkits</topic><topic>Uncertainty</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Savikhin, Victoria</creatorcontrib><creatorcontrib>Steinrück, Hans-Georg</creatorcontrib><creatorcontrib>Liang, Ru-Ze</creatorcontrib><creatorcontrib>Collins, Brian A.</creatorcontrib><creatorcontrib>Oosterhout, Stefan D.</creatorcontrib><creatorcontrib>Beaujuge, Pierre M.</creatorcontrib><creatorcontrib>Toney, Michael F.</creatorcontrib><creatorcontrib>SLAC National Accelerator Lab., Menlo Park, CA (United States)</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Savikhin, Victoria</au><au>Steinrück, Hans-Georg</au><au>Liang, Ru-Ze</au><au>Collins, Brian A.</au><au>Oosterhout, Stefan D.</au><au>Beaujuge, Pierre M.</au><au>Toney, Michael F.</au><aucorp>SLAC National Accelerator Lab., Menlo Park, CA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>GIWAXS‐SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing‐incidence wide‐angle X‐ray scattering of organic materials</atitle><jtitle>Journal of applied crystallography</jtitle><date>2020-08</date><risdate>2020</risdate><volume>53</volume><issue>4</issue><spage>1108</spage><epage>1129</epage><pages>1108-1129</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><notes>N00014-14-1-0580; AC02-76SF00515</notes><notes>USDOE Office of Science (SC), Basic Energy Sciences (BES)</notes><notes>US Office of Naval Research (ONR)</notes><abstract>Grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS‐SIIRkit, where SIIR stands for scattering intensity, indexing and refraction. The package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.
A software package is described for grazing‐incidence wide‐angle X‐ray scattering geared towards weakly ordered materials, with functionality including scattering intensity normalization/uncertainty estimation, scattering pattern indexing and refractive shift correction.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><doi>10.1107/S1600576720005476</doi><tpages>21</tpages><oa>free_for_read</oa></addata></record> |
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| identifier | ISSN: 1600-5767 |
| ispartof | Journal of applied crystallography, 2020-08, Vol.53 (4), p.1108-1129 |
| issn | 1600-5767 0021-8898 1600-5767 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1656570 |
| source | Wiley Online Library |
| subjects | Crystal structure GIWAXS Graphical user interface Grazing grazing-incidence wide-angle X-ray scattering Incidence Indexing Learning curves MATERIALS SCIENCE Organic materials Refraction Scattering Structural analysis Thin films Toolkits Uncertainty |
| title | GIWAXS‐SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing‐incidence wide‐angle X‐ray scattering of organic materials |
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