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Informed Chemical Classification of Organophosphorus Compounds via Unsupervised Machine Learning of X-ray Absorption
Samantha Tetef1, Vikram Kashyap1, William M Holden1
1Department of Physics, University of Washington, Seattle, Washington 98195, United States.
Machine learning methods reveal distinct chemical classes in organophosphorus compounds using X-ray spectroscopy data. This approach, Unsupervised Validation of Classes (UVC), enhances spectral analysis for chemical characterization.
Area of Science:
- Materials Science
- Computational Chemistry
- Spectroscopy
Background:
- X-ray absorption near-edge structure (XANES) and valence-to-core X-ray emission spectra (VtC-XES) provide detailed electronic structure information.
- Organophosphorus compounds exhibit diverse chemical properties influenced by structure and bonding.
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