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. 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.

Automated summary

This paper introduces the thorough search (TS) method, which aims to solve issues in conventional extended X-ray absorption fine structure analysis. The TS method provides all possible and rational structure candidates that can accurately reproduce experimental data. However, challenges still exist in determining the number of structure candidates objectively and visualizing parameter sets beyond three dimensions. In this study, the K-means method and principal component analysis are applied and their merits and drawbacks are discussed.