Owing to its very high intrinsic resolution, structural specificity, and very wide instantaneous frequency bandwidth, rotational spectroscopy is an extremely powerful tool to analyze complex mixtures in which potentially hundreds of distinct chemical species are simultaneously present. With the capability of producing information-rich wideband line spectra now fairly routine in many laboratories, spectral assignment -- rather than acquisition itself -- is often the rate-limiting step in analysis and discovery. To address this pressing issue, we have developed open-source Python tools to streamline and automate large portions of the assignment procedure.  For unassigned spectral features, a powerful set of analysis tools, including double resonance microwave spectroscopy, and high-speed fitting algorithms and structural calculations greatly facilitate the identification of the carriers. In this talk, we will demonstrate the utility of these new tools to analyze different mixtures and to identify entirely new molecules.  We will also discuss efforts now underway in our laboratory to use machine learning algorithms to accelerate further the speed of analysis and assignment of broadband spectra.

Next-generation tools to analyze wideband rotational spectra of complex mixtures

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.