Presentation Profile
Prediction of Gas Phase Vacuum Ultraviolet Spectra using Machine Learning.
Currently Scheduled: 10/11/2023 - 9:40 AM - 10:10 AM
Room: Daffodil
Main Author
Kevin Schug - The University of Texas at Arlington
Abstract:
Vacuum ultraviolet/ultraviolet (VUV/UV) absorption measurements have become a useful detection modality for gas chromatography. It has been especially useful for the characterization of fuels and other complex mixtures. The ability to predict absorption spectra for molecules is useful when pure standards are not available. Here is presented an advancement over previous quantum chemical methods for spectral preduction using machine learning and molecular feature generation.
