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A Reference Database Retrieval System: Information as a Tool to Assist in XRD Phase Identification

  • S.O. Alam (a1), J.W. Edmonds (a1), T. Hom (a1), J.A. Nicolosi (a1) and B. Scott (a1)...

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A common analytical problem in a X-ray diffraction laboratory is the phase identification of an unknown sample. Presently, most phase identification is either performed manually or through computer search-match programs, as found on automated powder diffraction systems. Whether phase identification is performed manually or with computer search-match, often, the diffractionist wishes or needs to be able to make use of more sample information in the phase identification process than just d-I data. Additional information may be in the diffractionist's possession or can be readily obtained. The types of additional information which can be used in computer search-match programs are currently limited to information in the Powder Diffraction File-1 (PDF- 1) (1), formerly Level I, database (ie., JCPDS sub-files, elemental and functional groups). The use of other information is not possible. Users of manual search procedures are not able to make optimum use of additional information.

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1. Jenkins, R. and Smith, D.K. , “Powder Diffraction File” in ”Crystallographic Databases”, Data Commission of the International Union of Crystallography, 158-175, (1987).
2. McCarthy, G.J. and Johnson, G. G. Jr., “Identification of Multi-phase Unknowns by Computer Methods: Role of Chemical Information, The Quality of X-ray Powder Data and Sub-files”, Adv. in X-ray Anal., 22, 109120 (1979).
3. Mighell, A.D. , Hubbard, and, C.R. Stalick, J.K. , ‘NBS*AIDS680. A Fortran Program for Crystallographic Data Evaluation', National Bureau of Standards, Technical Note 1141 (1981), NBS, Washington, D.C.

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