Automatic Collection and Visualization of the Models Given by Thorough Search Analysis and Its Application to the MoO3 EXAFS Analysis

The thorough search (TS) method was introduced to solve the problems in a conventional extended X-ray absorption fine structure analysis method. The TS method gives all possible and rational structures (structure candidates) which can reproduce the experimental data well in the parameter space. Howe...

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Bibliographic Details
Published in:E-journal of surface science and nanotechnology 2023/03/11, Vol.21(3), pp.231-235
Main Authors: Kido, Daiki, Wada, Takahiro, Asakura, Kiyotaka
Format: Article
Language:English
Subjects:
EXAFS
Fine structure
K-means
Machine learning
Parameters
PCA
Principal components analysis
Structural analysis
Thorough search method
X ray absorption
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Summary:The thorough search (TS) method was introduced to solve the problems in a conventional extended X-ray absorption fine structure analysis method. The TS method gives all possible and rational structures (structure candidates) which can reproduce the experimental data well in the parameter space. However, it still has difficulties how to decide the number of structure candidates without discretion and visualize the parameter sets with dimensions of more than 3. In this paper, we have applied the K-means method and principal component analysis and discussed its merits and drawbacks.
ISSN:1348-0391
1348-0391
DOI:10.1380/ejssnt.2023-026