Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction

Physical Chemistry Chemical Physics : PCCP
Pietro GuccioneRocco Caliandro

Abstract

The development of two solid-state reactions, Xe absorption into MFI and molecular complex formation, where samples are affected by changes of crystal lattice due to temperature or pressure variation was structurally monitored through in situ or in operando X-ray powder diffraction experiments. Consequent variations of the peak positions prevent collective analysis of measured patterns, aiming at investigating structural changes occurring within the crystal cell. Moreover, an intrinsic and variable error in peak position is unavoidable when using the Bragg-Brentano geometry and, in some cases (sticky, bulky, aggregate samples) the sample mounting can increase the error within a dataset. Here we present a general multivariate analysis method to process in a fast and automatic way in situ XRPD data collected on charge transfer complexes and porous materials, with the capacity of disentangling peak shifts from intensity and shape variations in diffraction signals, thus allowing an efficient separation of the contribution of crystal lattice changes from structural changes. The peak shift correction allowed an improved PCA analysis that turned out to be more sensible than the traditional single pattern Rietveld analysis. The develop...Continue Reading

References

Nov 20, 2003·Journal of the American Chemical Society·Marco MilanesioCarlo Lamberti
Jun 23, 2011·Acta Crystallographica. Section A, Foundations of Crystallography·Dmitry ChernyshovRocco Caliandro
Mar 29, 2014·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Stefan HabermehlMartin U Schmidt
Nov 26, 2015·Scientific Reports·Ata MahjoubfarBahram Jalali
Jan 13, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Rocco CaliandroCinzia Giannini

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Citations

Jul 17, 2018·Physical Chemistry Chemical Physics : PCCP·Pietro GuccioneRocco Caliandro
Mar 2, 2019·Acta Crystallographica. Section A, Foundations and Advances·Eleonora ConterositoMarco Milanesio
Jun 27, 2019·Chemistry : a European Journal·Rocco CaliandroMarco Milanesio

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Methods Mentioned

BETA
X-ray
PCA

Software Mentioned

MATLAB
TOPAS
Sim2
AHTS
RootProf
NTREOR
Sim1
EXPO
MED
OCCR

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