|Abstract Number: ||2030 - 6|
|Author Name: ||Steve Rowland - National High Magnetic Field Laboratory|
|Session Title: ||Petroleomics|
|Event Type: ||Symposia|
|Event Title: ||Predictive Petroleomics: Progress Towards Its Full Predictive Power via Comparative Analyses and the Comprehensive Model of the Petroleum Compositional Continuum|
|Presider Name:||Ryan P Rodgers||Co-Author:||Priscila M Lalli, Logan C Krajewski, Alan G Marshall, Yuri E Corilo|
|Affiliation:||Ion Cyclotron Resonance Program||Affiliation:||National High Magnetic Field Laboratory|
|Date: ||Wednesday, March 11, 2015|
|Start Time: ||03:35 PM (Slot #6)|
|Petroleomics is the characterization of petroleum at the molecular level. For sufficiently complete characterization of the organic composition of petroleum and its products, it should be possible to correlate (and ultimately predict) their properties and behavior. However, the comprehensive characterization of petroleum samples is still one of the most complex analytical challenges faced today and it mostly due to the lack of a universal analytical technique.|
To overcome this limitation much progress has been accomplished by separating the matrix into distinct boiling point cuts, as described by the Boduszynski. He asserted that crude oil composition increases continuously with regard to aromaticity, molecular weight, and heteroatom content from the light distillates to non-distillables. The combination of distillation cuts with the molecular characterization provided by chromatographic and mass spectrometry analyses results in exhaustive characterization that provides compositional data that strongly supports the Boduszynski model. A more recent exhaustive characterization of ring number-separated fractions from a series of boiling point ranges has significantly expanded the molecular composition characterization of the aromatic components.
Although the molecular characterization provided by ultrahigh resolution mass spectrometry by direct infusion of crude oils may not provide a comprehensive characterization of species, it can provide insights and useful information if a comparative approach is undertaken. In this talk, we shall discuss how one can correlate and predict bulk properties of petroleum based on mass spectrometry analysis. We shall also describe our current efforts toward a new theoretical progression model that relies on direct infusion FT-ICR mass spectra of a whole crude oil and/or a distillation cut as an input, from which we are able to determine and extrapolate with high accuracy the molecular compositional space for a wide boiling point range.