An integrated retrieval system (RETRIEVE) under MS Windows for both phase and structure XRD analysis of powder patterns is developed. An early RETRIEVE release was developed as a search/match system for phase analysis of complex powder patterns only. A special high selective query language for phase identification was designed for it. The RETRIEVE had demonstrated an excellent results on Search-Match Round Robin – 2002 (RR) where only this program among 248 participants [1] identified all test phase compositions absolutely exactly [2]. The second RETRIEVE version [3] incorporated standardless quantitative phase analysis (QPA) with two automatic methods: a modified RIR and an iterative QPA for group of powder patterns. The third RETRIEVE release is discussed here. The new RETRIEVE has following features. Problem-oriented graphical user-friendly interface (GUI) provides look-and-feel visualization and operating over experimental, reference, calculated and model fitting powder patterns. Phase identification uses the query language based on calculus predicate theory instead of simple Boolean logic using into traditional search-match. User-hidden search-match query programs are created automatically during mouse manipulations on GUI elements. The model powder pattern is built as an optimal line combination of matching reference spectrums. Standardless QPA includes two above automatic methods and additionally method similar to Rietveld analysis. The modified RIR is based on modelling powder patterns. The group QPA is based on iterative refinement of phase calibration constants and samples mass absorption coefficients. Both methods can use quantitative elemental analysis data for refinement of phase compositions. All methods show standard deviations less than 1% weight without- and less than 0.5% weight with using XRF elemental data for powder patterns of RIR on QPA three-phases mixes [4]. The RETRIEVE includes a derivative difference minimization (DDM) method [5] instead of traditional Rietveld method for refinement of profile and structure parameters as well as for QPA. A new hybrid genetic algorithm is developed for search and refinement of crystal structure models in direct space.

[1] J-M. Le Meins, L.M.D. Cranswick, A. Le Bail. Powder Diffr. 2003. 18, 106-113.
[2] Search-Match Round Robin – 2002 Results. http://sdpd.univ-lemans.fr/smrr/results/ .
[3] I.S. Yakimov. ECM24. Marrakech – Morocco. 2007. MS31 P08.
[4] I.C. Madsen, N.V.Y. Scarlett, L.M.D. Cranswick, T. Lwin. J. Appl. Crystallogr. 2001. 34, 409-426.
[5] L.A. Solovyov. J. Appl. Crystallogr. 2004. 37. 743-749.

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1. Two-level genetic algorithm for a full-profile fitting of X-ray powder patterns