Over the past 20 years, advances in modern high resolution / ultrahigh-resolution mass spectrometry have forever changed the expectations of complex mixture analysis. Aided by advances in ionization methodologies that facilitate the molecular-level analysis of polar / high boiling species, ultrahigh-resolution mass spectrometry routinely resolves and identifies (at the level of elemental composition assignment), tens-of-thousands of species that comprise each of the acidic, basic, aromatic, and aliphatic components of petroleum samples. These analytical capabilities have been used to revisit, and ultimately support a decades-old theory of the composition of petroleum (the Boduszynski Continuum) and expose the compositional constraints (in class, type, and carbon number) imposed by boiling point. Such compositional information, combined with knowledge of the Boduszynski Continuum, facilitates the accurate boiling point prediction of individual elemental compositions based on mass measurement alone, and is now poised to push forward to the molecular-level modeling of heavy ends (Petroleomics). Discontinuities in the continuum identify species that disproportionately contribute to production issues such as emulsions, deposits, and asphaltene aggregation. The structural continuum is completed through the infrared multiphoton dissociation of mass isolated segments, and reveals both island (single aromatic core) and archipelago (multi-aromatic core) molecules. Thus, the current results strongly suggest that the decades-old Boduszynski model, which was largely ignored, is in fact correct, and the Yen-Mullins structural model, which is now largely accepted, is incorrect. Notable discoveries in the past two decades of research at the National High Magnetic Field Laboratory will be highlighted.

Illuminating 20 years of petroleomic research by high-field fourier transform ion cyclotron resonance mass spectrometry

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.