Data Mining from XANES Spectra of Nickel Complexes for Structure Estimation

• DOI: 10.1246/cl.230028
• Publication Date: 2023-03-02T21:00:16Z
• Authors: Kentaro Fuku; Takefumi Yoshida; Tetsu Sato; Hiroaki Iguchi; Shinya Takaishi; Ryota Sakamoto; Hitoshi Abe
• Keywords: XANES; Coordination number; Multidimensional scaling; Coordination complex; Similarity (geometry); Coordination geometry

Estimating the coordination environment of non-crystalline metal complexes has been an important issue. In this study, we applied machine learning methods to extract features number and elements from X-ray absorption near edge structure (XANES) spectra 44 Ni complexes. The were clearly classified according elements. similarity between was visualized as a 2D map by dimensionality reduction using multidimensional scaling (MDS). structural in