Automated Mixture Analysis via Structural Evaluation

Abstract

The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features present in spectroscopic databases can make unambiguous assignment to individual species challenging. Yet, components of a mixture are commonly chemically related due to environmental processes or shared precursor molecules. Therefore, analysis of the chemical relevance of a molecule is important when determining which species are present in a mixture. In this paper, we combine machine-learning molecular embedding methods with a graph-based ranking system to determine the likelihood of a molecule being present in a mixture based on the other known species and/or chemical priors. By incorporating this metric in a rotational spectroscopy mixture analysis algorithm, we demonstrate that the mixture components can be identified with extremely high accuracy (≥97%) in an efficient manner.