High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles

A new integrated approach to full powder diffraction pattern analysis is described. This new approach incorporates wavelet-based data pre-processing, non-parametric statistical tests for full-pattern matching, and singular value decomposition to extract quantitative phase information from mixtures. Every measured data point is used in both qualitative and quantitative analyses. The success of this new integrated approach is demonstrated through examples using several test data sets. The methods are incorporated within the commercial software program SNAP-1D, and can be extended to high-throughput powder diffraction experiments.

[1]  G. P. Steck.  The Smirnov Two Sample Tests as Rank Tests , 1969 .

[2]  T. Lwin,et al.  Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 2, 3, 4, synthetic bauxite, natural granodiorite and pharmaceuticals , 2002 .

[3]  R. J. Hill,et al.  Quantitative phase analysis from neutron powder diffraction data using the Rietveld method , 1987 .

[4]  R. Young,et al.  The Rietveld method , 2006 .

[5]  David L. Bish,et al.  FULLPAT: a full-pattern quantitative analysis program for X-ray powder diffraction using measured and calculated patterns , 2002 .

[6]  David J. Groggel,et al.  Practical Nonparametric Statistics , 2000, Technometrics.

[7]  G. G. Johnson,et al.  Phase Identification using Whole-Pattern Matching , 1992 .

[8]  R. Graham.  X-Ray Diffraction and the Identification and Analysis of Clay Minerals. , 1999 .

[9]  Alan A. Coelho,et al.  Indexing of powder diffraction patterns by iterative use of singular value decomposition , 2002 .

[10]  D. Bish,et al.  Quantitative phase analysis using the Rietveld method , 1988 .

[11]  F. Allen,et al.  The crystallographic information file (CIF) : a new standard archive file for crystallography , 1991 .

[12]  William H. Press,et al.  Numerical recipes in C , 2002 .

[13]  G. G. Johnson,et al.  Use of full diffraction spectra, both experimental and calculated, in quantitative powder diffraction analysis , 1988 .

[14]  G. G. Johnson,et al.  A Full-Trace Database for the Analysis of Clay Minerals , 1994 .

[15]  I. Johnstone,et al.  Adapting to Unknown Smoothness via Wavelet Shrinkage , 1995 .

[16]  G. Cressey,et al.  Rapid whole-pattern profile-stripping method for the quantification of multiphase samples , 1996, Powder Diffraction.

[17]  Gerald G. Johnson,et al.  A COMPUTERIZED POWDER DIFFRACTION IDENTIFICATION SYSTEM , 1967 .

[18]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[19]  V. Jorík,et al.  Wavelet denoising of powder diffraction patterns , 1999, Powder Diffraction.

[20]  Carmelo Giacovazzo,et al.  New techniques for indexing: N-TREOR in EXPO , 2000 .

[21]  Jonathan Paisley,et al.  SNAP-1D: a computer program for qualitative and quantitative powder diffraction pattern analysis using the full pattern profile , 2004 .

[22]  Robert C. Reynolds,et al.  X-Ray Diffraction and the Identification and Analysis of Clay Minerals , 1989 .

[23]  C. Spearman.  The proof and measurement of association between two things. By C. Spearman, 1904. , 1987, The American journal of psychology.

[24]  R. Ogden,et al.  Essential Wavelets for Statistical Applications and Data Analysis , 1996 .

[25]  T. Lwin,et al.  Outcomes of the International Union of Crystallography Commission on Powder Diffraction Round Robin on Quantitative Phase Analysis: samples 1a to 1h , 2001 .

[26]  K. Kay,et al.  DIRECT QUANTITATIVE X-RAY ANALYSIS BY DIFFRACTION-ABSORPTION TECHNIQUE , 1953 .

[27]  Wei Dong,et al.  High-throughput powder diffraction. II. Applications of clustering methods and multivariate data analysis , 2004 .