Tailored multivariate analysis for modulated enhanced diffraction
- National Research Council (CNR), Genova (Italy). Inst. of Crystallography
- Dept. of Electrical and Information Engineering, Bari (Italy)
- National Research Council (CNR), Genova (Italy). Inst. for Calculus Applications "Mauro Picone", Bari (Italy)
- Brookhaven National Lab. (BNL), Upton, NY (United States). Photon Science Division
- Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.
Modulated enhanced diffraction (MED) is a technique allowing the dynamic structural characterization of crystalline materials subjected to an external stimulus, which is particularly suited forin situandoperandostructural investigations at synchrotron sources. Contributions from the (active) part of the crystal system that varies synchronously with the stimulus can be extracted by an offline analysis, which can only be applied in the case of periodic stimuli and linear system responses. In this paper a new decomposition approach based on multivariate analysis is proposed. The standard principal component analysis (PCA) is adapted to treat MED data: specific figures of merit based on their scores and loadings are found, and the directions of the principal components obtained by PCA are modified to maximize such figures of merit. As a result, a general method to decompose MED data, called optimum constrained components rotation (OCCR), is developed, which produces very precise results on simulated data, even in the case of nonperiodic stimuli and/or nonlinear responses. Furthermore, the multivariate analysis approach is able to supply in one shot both the diffraction pattern related to the active atoms (through the OCCR loadings) and the time dependence of the system response (through the OCCR scores). Furthermore, when applied to real data, OCCR was able to supply only the latter information, as the former was hindered by changes in abundances of different crystal phases, which occurred besides structural variations in the specific case considered. In order to develop a decomposition procedure able to cope with this combined effect represents the next challenge in MED analysis.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- SC00112704
- OSTI ID:
- 1335384
- Report Number(s):
- BNL-111781-2016-JA; JACGAR; R&D Project: CO009; KC0302010
- Journal Information:
- Journal of Applied Crystallography (Online), Vol. 48, Issue 6; ISSN 1600-5767
- Publisher:
- International Union of CrystallographyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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