MXAN : a new software procedure to perform geometrical fitting of experimental XANES spectra
A new software procedure, MXAN, to fit experimental XANES spectra is presented here. The method is based on the comparison between the experimental spectrum and several theoretical calculations generated by changing the relevant geometrical parameter of the site around the absorbing atom. The x‐ray...
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| Veröffentlicht in: | Journal of synchrotron radiation 2001-03, Vol.8 (2), p.267-269 |
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| container_title | Journal of synchrotron radiation |
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| creator | Benfatto, M. Congiu-Castellano, A. Daniele, A. Della Longa, S. |
| description | A new software procedure, MXAN, to fit experimental XANES spectra is presented here. The method is based on the comparison between the experimental spectrum and several theoretical calculations generated by changing the relevant geometrical parameter of the site around the absorbing atom. The x‐ray photoabsorption cross section is calculated using the general multiple‐scattering scheme, utilizing a complex Hedin‐Lunqvist energy‐dependent potential to describe the exchange correlation interaction. Our method has been applied to the study of geometrical environment of the tetrahedral zinc site of the protein superoxide dismutase (SOD). The experimental Zn K‐edge XANES spectrum has been fitted in the space of the first shell coordination parameters (ligand distances and angles) following the behavior of the chi‐square as a function of the local distortion from the starting crystallographic structure. The recovered structure is found to be independent on the starting conditions, showing the theoretical uniqueness of the structural solution. Strengths and limitations of the application to real systems are also discussed. |
| doi_str_mv | 10.1107/S0909049500015338 |
| format | Article |
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Synchrotron Rad</addtitle><description>A new software procedure, MXAN, to fit experimental XANES spectra is presented here. The method is based on the comparison between the experimental spectrum and several theoretical calculations generated by changing the relevant geometrical parameter of the site around the absorbing atom. The x‐ray photoabsorption cross section is calculated using the general multiple‐scattering scheme, utilizing a complex Hedin‐Lunqvist energy‐dependent potential to describe the exchange correlation interaction. Our method has been applied to the study of geometrical environment of the tetrahedral zinc site of the protein superoxide dismutase (SOD). The experimental Zn K‐edge XANES spectrum has been fitted in the space of the first shell coordination parameters (ligand distances and angles) following the behavior of the chi‐square as a function of the local distortion from the starting crystallographic structure. The recovered structure is found to be independent on the starting conditions, showing the theoretical uniqueness of the structural solution. Strengths and limitations of the application to real systems are also discussed.</description><subject>Animals</subject><subject>Binding Sites</subject><subject>Cattle</subject><subject>Computer programs</subject><subject>Data Interpretation, Statistical</subject><subject>Fittings</subject><subject>Software</subject><subject>Spectra</subject><subject>Spectrometry, X-Ray Emission - methods</subject><subject>Superoxide Dismutase - chemistry</subject><subject>Synchrotron radiation</subject><subject>Zinc - chemistry</subject><issn>1600-5775</issn><issn>0909-0495</issn><issn>1600-5775</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2001</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkM9OGzEQxq2KqlDaB-BS-URPSz3x2t7lBhHljyCtlFYtFyzbO0YLu9nUdhS49dIX7ZNglIhWqkQ1hxnZv-_TzEfIDrA9AKY-TFmdq6wFYwwE59ULsgWSsUIoJTb-mjfJ6xhvMiTViL8imwACRqqstsjVxfeDye-fv_apoTNc0jj4tDQB6TwMDptFntJA5xj8EHp6jUOPKbTOdNS3KbWzazp4incZaHucpfye_Y6mNM7RpWDekJfedBHfrvs2-frx6Mv4pDj_dHw6PjgvXCnqsjC2ASa988KgxVEDruI8fzGLXoDLl9UWOHL0mXNOSuGsMVZaC7UQjeTb5P3KN6_9Y4Ex6b6NDrvOzHBYRF1JEAoA6kzuPkuqx2RVDRmEFejCEGNAr-f5RhPuNTD9COl_4s-ad2vzhe2x-aNY552BagUs2w7v_--oz6aXn08E8DJLi5W0jQnvnqQm3GqpuBL62-RYH9ZTVV1MQDP-AJTUoD4</recordid><startdate>200103</startdate><enddate>200103</enddate><creator>Benfatto, M.</creator><creator>Congiu-Castellano, A.</creator><creator>Daniele, A.</creator><creator>Della Longa, S.</creator><general>Munksgaard International Publishers</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>200103</creationdate><title>MXAN : a new software procedure to perform geometrical fitting of experimental XANES spectra</title><author>Benfatto, M. ; Congiu-Castellano, A. ; Daniele, A. ; Della Longa, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4594-abd106fcf5aebe2d1c833c450bef51c3389b13e3efd10cc665cbaab6bb1955d63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2001</creationdate><topic>Animals</topic><topic>Binding Sites</topic><topic>Cattle</topic><topic>Computer programs</topic><topic>Data Interpretation, Statistical</topic><topic>Fittings</topic><topic>Software</topic><topic>Spectra</topic><topic>Spectrometry, X-Ray Emission - methods</topic><topic>Superoxide Dismutase - chemistry</topic><topic>Synchrotron radiation</topic><topic>Zinc - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Benfatto, M.</creatorcontrib><creatorcontrib>Congiu-Castellano, A.</creatorcontrib><creatorcontrib>Daniele, A.</creatorcontrib><creatorcontrib>Della Longa, S.</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of synchrotron radiation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Benfatto, M.</au><au>Congiu-Castellano, A.</au><au>Daniele, A.</au><au>Della Longa, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>MXAN : a new software procedure to perform geometrical fitting of experimental XANES spectra</atitle><jtitle>Journal of synchrotron radiation</jtitle><addtitle>J. Synchrotron Rad</addtitle><date>2001-03</date><risdate>2001</risdate><volume>8</volume><issue>2</issue><spage>267</spage><epage>269</epage><pages>267-269</pages><issn>1600-5775</issn><issn>0909-0495</issn><eissn>1600-5775</eissn><abstract>A new software procedure, MXAN, to fit experimental XANES spectra is presented here. The method is based on the comparison between the experimental spectrum and several theoretical calculations generated by changing the relevant geometrical parameter of the site around the absorbing atom. The x‐ray photoabsorption cross section is calculated using the general multiple‐scattering scheme, utilizing a complex Hedin‐Lunqvist energy‐dependent potential to describe the exchange correlation interaction. Our method has been applied to the study of geometrical environment of the tetrahedral zinc site of the protein superoxide dismutase (SOD). The experimental Zn K‐edge XANES spectrum has been fitted in the space of the first shell coordination parameters (ligand distances and angles) following the behavior of the chi‐square as a function of the local distortion from the starting crystallographic structure. The recovered structure is found to be independent on the starting conditions, showing the theoretical uniqueness of the structural solution. Strengths and limitations of the application to real systems are also discussed.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>Munksgaard International Publishers</pub><pmid>11512748</pmid><doi>10.1107/S0909049500015338</doi><tpages>3</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Animals Binding Sites Cattle Computer programs Data Interpretation, Statistical Fittings Software Spectra Spectrometry, X-Ray Emission - methods Superoxide Dismutase - chemistry Synchrotron radiation Zinc - chemistry |
| title | MXAN : a new software procedure to perform geometrical fitting of experimental XANES spectra |
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