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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/LO1219" target="_blank" >LO1219: Udržitelný pokročilý rozvoj CET</a><br>

Návaznosti

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

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Applied Crystallography

ISSN

1600-5767

e-ISSN

—

Svazek periodika

50

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

451-461

Kód UT WoS článku

000399010000013

EID výsledku v databázi Scopus

2-s2.0-85017112629