Compositional Analysis of Heavy Petroleum Distillates by Comprehensive Two-dimensional Gas Chromatography, Field Ionizat
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J. Am. Soc. Mass Spectrom. (2019) DOI: 10.1007/s13361-019-02349-6
RESEARCH ARTICLE
Compositional Analysis of Heavy Petroleum Distillates by Comprehensive Two-dimensional Gas Chromatography, Field Ionization and High-resolution Mass Spectrometry Kuangnan Qian, Frank C. Wang ExxonMobil Research Engineering Company, 1545 Route 22 East, Annandale, NJ 08801, USA
Abstract. We report recent progresses of combining comprehensive two-dimensional gas chromatography (2DGC or GC × GC) separation, field ionization (FI), and time-of-flight mass spectrometry (TOF MS) for the detailed analysis of vacuum gas oil distillation (VGO) cuts. 2DGC separates petroleum molecules by the combination of boiling point and polarity. FI generates molecule ions-only mass spectra. TOF MS allows accurate mass analysis of hydrocarbon molecules. A new data analysis strategy is implemented for compositional analysis. First, all masses were separated into nominal mass classes. Since petroleum homologues have unique Kendrick mass defects (KMD), KMD plots were generated for easy recognition of homologues series within each nominal mass class. Finally, KMD windows were imposed for complete resolution of petroleum molecules. Using this approach, a total of 16 hydrocarbon types, 14 sulfur types, and their carbon number distributions were determined in the three VGO distillation cuts. Two series of geological biomarkers were also revealed by the analysis. Keywords: Petroleum composition, Field ionization, Two-dimensional GC, Time-of-flight MS, Kendrick mass defect, Petroleum biomarkers, Accurate mass, Vacuum gas oil, Nominal mass class Received: 24 May 2019/Revised: 12 September 2019/Accepted: 11 October 2019
Introduction
P
etroleum compositional analysis has been the subject of industrial research for many decades. The advances in analytical techniques continue to push the envelope of the compositional/structural details of petroleum and enabled many R,D and business applications across upstream, downstream, and chemicals sectors of the industry. For example, the structure-oriented lumping (SOL) compositional modeling [1] was based on petroleum composition described as a mixture of hydrocarbon molecules. These molecules were arranged by molecular class/homologue series directly derived from
Electronic supplementary material The online version of this article (https:// doi.org/10.1007/s13361-019-02349-6) contains supplementary material, which is available to authorized users. Correspondence to: Kuangnan Qian; e-mail: [email protected]
analytical measurements. Petroleum geological biomarkers, derived from their biological precursors during the geological processes, were extensively used for the assessment of reservoir conditions, oil migration, maturity and quality, etc. [2] One of the active research areas is the comprehensive twodimensional gas chromatography (GC × GC or 2DGC) [3, 4]. Petroleum compositional space was greatly expanded due to simultaneous separation of petroleum molecules via boiling point and polarity. In upstream applica
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