Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling p...

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Veröffentlicht in:	Journal of quantitative spectroscopy & radiative transfer 2022-11, Vol.297
Hauptverfasser:	Doner, Anna C., Moran, Hayden A., Webb, Annabelle R., Christianson, Matthew G., Koritzke, Alanna L., Dewey, Nicholas S., Hartness, Samuel W., Rotavera, Brandon
Format:	Artikel
Sprache:	eng
Schlagworte:	absorption spectroscopy functional groups INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY molecular structure
Online-Zugang:	Volltext
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