Publication - Journal Article Unsupervised machine learning for unbiased chemical classification in X-ray absorption spectroscopy and X-ray emission spectroscopy

https://doi.org/10.1039/d1cp02903g
Journal Article
Physical Chemistry Chemical Physics, vol. 23, iss. 41, pp. 23586-23601, 2021
Authors
Samantha Tetef, Niranjan Govind, Gerald T. Seidler
Abstract
We utilize unsupervised machine learning to extract chemically relevant information in X-ray absorption near-edge structure (XANES) and in valence-to-core X-ray emission spectra (VtC-XES) for classification of an ensemble of sulphorganic molecules.
English