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Application of combined multivariate techniques for the description of time-resolved powder X-ray diffraction data
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SYSNO ASEP 0473532 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Application of combined multivariate techniques for the description of time-resolved powder X-ray diffraction data Author(s) Taris, A. (IT)
Grosso, M. (IT)
Brundu, M. (IT)
Guida, V. (IT)
Viani, Alberto (UTAM-F) RID, ORCID, SAINumber of authors 5 Source Title Journal of Applied Crystallography. - : Wiley - ISSN 0021-8898
Roč. 50, č. 2 (2017), s. 451-461Number of pages 11 s. Publication form Print - P Language eng - English Country GB - United Kingdom Keywords in situ X-ray powder diffraction ; amorphous content ; chemically bonded ceramics ; statistical total correlation spectroscopy ; multivariate curve resolution Subject RIV JJ - Other Materials OECD category Materials engineering R&D Projects LO1219 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) UT WOS 000399010000013 EID SCOPUS 85017112629 DOI 10.1107/S1600576717001753 Annotation In this work, multivariate statistical techniques are employed to determine patterns and conversion curves from time-resolved X-ray powder diffraction data. For these purposes, time-window statistical total correlation spectroscopy is introduced for the pattern matching of the crystalline phase and is shown to be effective even in the case of overlapping peaks. When combined with evolving factor analysis and multivariate curve resolution–alternating least squares, this technique allows a definite estimation of patterns and conversion curves. The procedure is applied to in situ synchrotron powder diffraction patterns to monitor the setting reaction of magnesium potassium phosphate ceramic (MKP) from magnesia (MgO) and potassium dihydrogen phosphate. It is shown that the phases involved in the reaction are clearly distinguished and their evolution is correctly described. The conversion curves estimated with the proposed procedure are compared with the ones determined with the peak integration method, leading to an excellent agreement (Pearson’s correlation coefficient equal to 0.9995 and 0.9998 for MgO and MKP, respectively). The approach also allows for the detection and description of the evolution of amorphous phases that cannot be described through conventional analysis of powder diffraction data. Workplace Institute of Theoretical and Applied Mechanics Contact Kulawiecová Kateřina, kulawiecova@itam.cas.cz, Tel.: 225 443 285 Year of Publishing 2018 Electronic address http://journals.iucr.org/j/issues/2017/02/00/ap5006/index.html
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