Application of combined multivariate techniques for the description of time-resolved powder X-ray diffraction data

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378297%3A_____%2F17%3A00473532" target="_blank" >RIV/68378297:_____/17:00473532 - isvavai.cz</a>

Result on the web

<a href="http://journals.iucr.org/j/issues/2017/02/00/ap5006/index.html" target="_blank" >http://journals.iucr.org/j/issues/2017/02/00/ap5006/index.html</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S1600576717001753" target="_blank" >10.1107/S1600576717001753</a>

Result language

angličtina

Original language name

Application of combined multivariate techniques for the description of time-resolved powder X-ray diffraction data

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20501 - Materials engineering

Project

<a href="/en/project/LO1219" target="_blank" >LO1219: Sustainable advanced development of CET</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Applied Crystallography

ISSN

1600-5767

e-ISSN

—

Volume of the periodical

50

Issue of the periodical within the volume

2

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

451-461

UT code for WoS article

000399010000013

EID of the result in the Scopus database

2-s2.0-85017112629