In:
Journal of Applied Crystallography, International Union of Crystallography (IUCr), Vol. 48, No. 6 ( 2015-12-01), p. 1619-1626
Kurzfassung:
Developments in X-ray scattering instruments have led to unprecedented access to in situ and parametric X-ray scattering data. Deriving scientific insights and understanding from these large volumes of data has become a rate-limiting step. While formerly a data-limited technique, pair distribution function (PDF) measurement capacity has expanded to the point that the method is rarely limited by access to quantitative data or material characteristics – analysis and interpretation of the data can be a more severe impediment. This paper shows that multivariate analyses offer a broadly applicable and efficient approach to help analyse series of PDF data from high-throughput and in situ experiments. Specifically, principal component analysis is used to separate features from atom–atom pairs that are correlated – changing concentration and/or distance in concert – allowing evaluation of how they vary with material composition, reaction state or environmental variable. Without requiring prior knowledge of the material structure, this can allow the PDF from constituents of a material to be isolated and its structure more readily identified and modelled; it allows one to evaluate reactions or transitions to quantify variations in species concentration and identify intermediate species; and it allows one to identify the length scale and mechanism relevant to structural transformations.
Materialart:
Online-Ressource
ISSN:
1600-5767
DOI:
10.1107/S1600576715016532
Sprache:
Unbekannt
Verlag:
International Union of Crystallography (IUCr)
Publikationsdatum:
2015
ZDB Id:
2020879-0
