Next Article in Journal
Influence of Volume Fraction of Long-Period Stacking Ordered Structure Phase on the Deformation Processes during Cyclic Deformation of Mg-Y-Zn Alloys
Next Article in Special Issue
Multivariate Analysis Applications to Crystallography
Previous Article in Journal
Response of 4H-SiC Detectors to Ionizing Particles
Previous Article in Special Issue
Factor Analysis of XRF and XRPD Data on the Example of the Rocks of the Kontozero Carbonatite Complex (NW Russia). Part I: Algorithm
Review

Multivariate Analysis Applications in X-ray Diffraction

1
Dipartimento di Ingegneria Elettrica e dell’Informazione, Politecnico di Bari, via Orabona 4, 70125 Bari, Italy
2
Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, 15121 Alessandria, Italy
3
Institute of Crystallography, CNR, via Amendola, 122/o, 70126 Bari, Italy
*
Author to whom correspondence should be addressed.
Crystals 2021, 11(1), 12; https://doi.org/10.3390/cryst11010012
Received: 21 November 2020 / Revised: 21 December 2020 / Accepted: 21 December 2020 / Published: 25 December 2020
(This article belongs to the Special Issue Multivariate Analysis Applications to Crystallography)
Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail. View Full-Text
Keywords: multivariate analysis; chemometrics; principal component analysis; partial least square; X-ray powder diffraction; X-ray single crystal diffraction multivariate analysis; chemometrics; principal component analysis; partial least square; X-ray powder diffraction; X-ray single crystal diffraction
Show Figures

Graphical abstract

MDPI and ACS Style

Guccione, P.; Lopresti, M.; Milanesio, M.; Caliandro, R. Multivariate Analysis Applications in X-ray Diffraction. Crystals 2021, 11, 12. https://doi.org/10.3390/cryst11010012

AMA Style

Guccione P, Lopresti M, Milanesio M, Caliandro R. Multivariate Analysis Applications in X-ray Diffraction. Crystals. 2021; 11(1):12. https://doi.org/10.3390/cryst11010012

Chicago/Turabian Style

Guccione, Pietro, Mattia Lopresti, Marco Milanesio, and Rocco Caliandro. 2021. "Multivariate Analysis Applications in X-ray Diffraction" Crystals 11, no. 1: 12. https://doi.org/10.3390/cryst11010012

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop