Results and conclusions of the internet based ``Search/match round robin 2002''

Powder Diffraction 06/2003; 18(02):106-113. DOI: 10.1154/1.1557031


To test the effectiveness of phase identification software, a two-stage search/match round robin using powder X-ray diffraction data was organized, through the internet and world wide web. The first stage provided powder patterns and a vague sample origin, the second stage provided the chemistry and sample history. While the statistics are not robust, it shows that routine phase identification without chemistry can be performed, providing effective modern third generation search/match software is used; the most up to date databases are available; and well trained, experienced scientists perform the analysis.

1 Follower
2 Reads
  • [Show abstract] [Hide abstract]
    ABSTRACT: IntroductionSample preparation for phase ID and quantitative analysisData collectionPowder diffraction as a fingerprint methodPhase matching using the powder diffraction file – search-match routinesProfile fittingAssigning hkls and cell parameter refinementQuantitative phase determination in the absence of structural informationConclusions AcknowledgmentReferences
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: The fuzzy frontiers between structure determination by powder diffractometry and crystal structure prediction are discussed. The application of a search-match program combined with a database of more than 60 000 predicted powder diffraction patterns is demonstrated. Immediate structure solution (before indexing) is shown to be possible by this method if the discrepancies between the predicted crystal structure cell parameters and the actual ones are < 1 %. Incomplete chemistry of the hypothetical models (missing interstitial cations, water molecules, etc.) is not necessarily a barrier to a successful identification (in spite of inducing large intensity errors), provided the search-match is made with chemical restrictions on the elements present in both the virtual and experimental compounds. (C) 2008 International Centre for Diffraction Data.
    Powder Diffraction 06/2008; 23(2):S5-S12. DOI:10.1154/1.2903488 · 0.64 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The information storage and retrieval system of x-ray phase identification (ISRS PI) targeted to determination of a substantial phase composition of complex and substantially multicomponent polycrystalline materials by their x-ray diffraction spectra is described. A base element of the system is a problem-oriented operator language of search queries for phase identification (PI). The identification procedure is performed with the use of a graphical interface that provides processing of x-ray powder diffraction patterns, self-programming and fulfillment of queries for PI hidden from the user, and construction of model spectra. The identification possibilities of ISRS PI (Retrieve QQPA) are discussed on the basis of data on the Search-Match Round Robin-2002 Internet competition carried out by the CPD Commission of the International Union of Crystallographers.
    Inorganic Materials 11/2008; 44(14):1531-1535. DOI:10.1134/S0020168508140082 · 0.56 Impact Factor
Show more