Dear colleague! I send you the results of my tentative phase analysis. Database: PDF file up to set 47 and about 26000 phases calculated using data about crystal structure of intermetallic compounds (P.Villars, L.D.Calvert. Pearson's Handbook of Crystallographic Data for Intermetallic Phases. - American Society for Metals, v.1-3, 1985, 3260 p) and selected phases from Inorganic Crystal Structure Database (Karlsruhe). Program(s): package of DOS-programs developed by E.V.Shelekhov (Moscow Institute of Steel and Alloys, X-ray Department). Phases are selected by program PHAN (program of qualitative phase analysis) using next criteria: - nature of phase (Inorganic, organic, mineral, alloy); - chemical composition (if known); - P - intensity threshold for peaks to be taken into account; - tolerance window over d: delta(d)=c*d^n The main criterion is so called "overlapping" - scalar product of experimental and phase patterns (in functional analysis sense, i.e. integral over the diffraction vector of one pattern multiplied by another), normalized by lengthes of both patterns. In other words, it is cos(phi), where phi is the "angle" between two patterns. To accelerate calculations both pattern are represented as sets of peaks with squared Cauchy profile (position, height, FWHM), basing on which the overlapping is produced analytically. The overlapping is used while searching the main phases. Basing on main phases an iterative procedure can be applied to search additional phases, which uses the scalar products of patterns as well, and then, in turn, additional phases can be transferred into main ones and the procedure repeated. SAMPLE 1. phase composition: FeCO3 Ca5 (P O4)3 F (or other compound like apatite) Si O2 (alpha-quarzt) and one (or more) unidentified phase All these phases were identified using following values of search parameters: Nature - Inorganic, exclude Organic phases and Replaced cards P=20% c=0.003, n=2 overlapping (normalization for the local one is done over the tolerance windows around sticks of phase stick-diagram): S(local)=0.4 S(total)=0.2 Volume fractions of these phases are estimated using quantitative phase analysis program PHAN% (full profile refinement by simplified Rietveld method). Volume fractions of the phases are shown below: Phase Vol.frac., % Fe C O3 ( type G01 ) 36 Ca5 (P O4)3 F (apatite) 44 Si O2 ( type C8 ) 20 Sample 2. step 1 - check of single-phase state The pattern was indexed and proved to be the single-phase one with tetragonal crystal structure and lattice parameters a=9.092 ang. and c=13.47 ang. step 2 - There is no similar phase in our database (up to 47-th set of PDF) step 3 - interplanar spaces are multiplied by a various factor in the range 0.9-1.1. The satisfactory solution was found with the factor 1.05 for the pattern of the phase Zn [C(N H2)3]2 (S O4)2 calculated using ICSD. The search parameters: P=95% c=0.002, n=2 S(local)=0.5 S(total)=0.5 Sample 3 The phase composition is admittedly: C13 H10 N2 O JCPDS 19-1946 C7 H12 O4 JCPDS 31-1670 C H3 N5 * H2 O JCPDS 23-1513 C8 H7 N O JCPDS 32-1527 and one (or more) unidentified phase.... The main phase was found with parameners: P=20% c=0.003, n=2 S(local)=0.6 S(total)=0.5 The rest phases were found in the mode of addiional phases search. sample 4. phase composition: Pb O Pb S O4 * 4Pb O (Pb O)3 Pb S O4 * H2 O Phases Pb O and Pb S O4 * 4Pb O were identified using following values of search parameters: Nature - Inorganic, exclude Organic phases and Replaced cards P=35% c=0.003, n=2 S(local)=0.7 S(total)=0.5 To identify the phase (Pb O)3 Pb S O4 * H2 O the chemical composition is set as Pb in combination with arbitrary another elements. Search parameters are: P=90% c=0.0035, n=2 S(local)=0.5 S(total)=0.3 Volume fractions of the phases are shown below: Phase Vol.fract., % Pb O ( type B10 ) 42 Pb S O4 * 4 Pb O 44 (Pb O)3 Pb S O4 * H2 O 14 To improve the goodness of fitting the texture parameters are used for the phase Pb S O4 * 4 Pb O.