{"title":"Aspects of validation in the structure determination of organic materials from powder X-ray diffraction data","authors":"K. Harris","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.45","DOIUrl":null,"url":null,"abstract":"Techniques for structure determination of organic materials from powder X-ray \ndiffraction data are now applied widely in many different fields of scientific research. Nevertheless, \nstructure determination from powder diffraction data is far from an automatic, \n\"black-box\" process, and it is essential that the results obtained from such analysis are subjected \nto adequate scrutiny before they are assigned to be valid and correct. Here we consider \ntwo aspects of validation relevant to this field: (i) validation of the structural model used in \ndirect-space structure solution calculations, and (ii) validation of the final structure obtained \nfrom Rietveld refinement. The advantages of exploiting information obtained from other \nexperimental and computational techniques are emphasized.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":"28 1","pages":"45-51"},"PeriodicalIF":0.0000,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zeitschrift Fur Kristallographie","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.45","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
引用次数: 3
Abstract
Techniques for structure determination of organic materials from powder X-ray
diffraction data are now applied widely in many different fields of scientific research. Nevertheless,
structure determination from powder diffraction data is far from an automatic,
"black-box" process, and it is essential that the results obtained from such analysis are subjected
to adequate scrutiny before they are assigned to be valid and correct. Here we consider
two aspects of validation relevant to this field: (i) validation of the structural model used in
direct-space structure solution calculations, and (ii) validation of the final structure obtained
from Rietveld refinement. The advantages of exploiting information obtained from other
experimental and computational techniques are emphasized.
期刊介绍:
Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.