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Using exploratory factor analysis to examine consecutive in-situ X-ray diffraction measurements

Published online by Cambridge University Press:  11 November 2015

Torsten Westphal ,
Thomas A. Bier ,
Keisuke Takahashi  and
Mirco Wahab
Torsten Westphal*
Affiliation:
Institut für Keramik, Glas-und Baustofftechnik, TU Bergakademie Freiberg, Germany
Thomas A. Bier
Affiliation:
Institut für Keramik, Glas-und Baustofftechnik, TU Bergakademie Freiberg, Germany
Keisuke Takahashi
Affiliation:
UBE Industries Ltd., Seavans North Bldg, 1-2-1, Shibaura, Minato-Ku, Tokyo 105-8449, Japan
Mirco Wahab
Affiliation:
Institut für physikalische Chemie, TU Bergakademie Freiberg, Germany
*
a)Author to whom correspondence should be addressed. Electronic mail: torsten.westphal@ikgb.tu-freiberg.de
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Abstract

A method is presented to examine consecutive in-situ X-ray diffraction (XRD) diffractograms using exploratory factor analysis. Systematic changes in the diffractograms are described numerically by score values that could be used to correlate diffraction data with other non-stationary sample properties. Phase and structure evolution in a reacting material can be studied by in-situ XRD. The consecutively collected data can be considered a time series of datasets. Time series are non-stationary data. Such non-stationary data are often hard to examine fully by conventional evaluation methods including applications of the Rietveld method. Here a method is presented to avoid shortcomings of conventional evaluation methods. The new method helps to identify and describe significant systematic changes in in-situ XRD datasets by numerical values. These systematic changes can represent structural changes as well as changes in phase composition. The method can be used to describe the development of the complex processes of compositional and structural changes. The method is demonstrated using the example of a hydrating Portland cement mortar. This hydration process involves at least 11 phases including non-crystalline phases. In the presented example factor analysis of in-situ XRD data results in three variables (factors) describing the observed changes numerically.

Keywords

cement hydrationfactor analysisin-situ XRDnon-stationary dataprincipal component analysis
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 4 , December 2015 , pp. 340 - 348
Copyright
Copyright © International Centre for Diffraction Data 2015 

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