Heavy Petroleum Composition. 1. Exhaustive Compositional Analysis of Athabasca Bitumen HVGO Distillates by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: A Definitive Test of the Boduszynski Model

Abstract

Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) allows detailed characterization of complex petroleum samples at the level of elemental composition assignment. Ultrahigh-resolution (450 000−650 000 at m/z 500) enables identification of isobaric species that differ in mass by 3 mDa or less, and high mass accuracy (mass error of better than 300 ppb), combined with Kendrick mass sorting, allows for unambiguous molecular formula assignment to each of more than 10 000−20 000 peaks in each mass spectrum. Thus, it is possible to identify, sort, and monitor thousands of elemental compositions simultaneously, as a function of the boiling point. Here, the detailed FT-ICR MS characterization of an Athabasca bitumen heavy vacuum gas oil (HVGO) distillation series exposes the progression of heteroatom class, type (double bond equivalents (DBE), number of rings plus double bonds to carbon), and carbon number for tens of thousands of crude oil species, as a function of the boiling point. Specific...