Petroleomics:  The Next Grand Challenge for Chemical Analysis

Abstract

Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry has recently revealed that petroleum crude oil contains heteroatom-containing (N,O,S) organic components having more than 20,000 distinct elemental compositions (C(c)H(h)N(n)O(o)S(s)). It is therefore now possible to contemplate the ultimate characterization of all of the chemical constituents of petroleum, along with their interactions and reactivity, a concept we denote as "petroleomics". Such knowledge has already proved capable of distinguishing petroleum and its distillates according to their geochemical origin and maturity, distillation cut, extraction method, catalytic processing, etc. The key features that have opened up this new field have been (a) ultrahigh-resolution FT-ICR mass analysis, specifically, the capability to resolve species differing in elemental composition by C(3) vs SH(4) (i.e., 0.0034 Da); (b) higher magnetic field to cover the whole mass range at once; (c) dynamic range extension by external mass filtering; and (d) plots of Kendrick mass defect vs nominal Kendrick mass as a means for sorting different compound "classes" (i.e., numbers of N, O, and S atoms), "types" (rings plus double bonds), and alkylation ((-CH(2))(n)) distributions, thereby extending to >900 Da the upper limit for unique assignment of elemental composition based on accurate mass measurement. The same methods are also being applied successfully to analysis of humic and fulvic acids, coals, and other complex natural mixtures, often without prior or on-line chromatographic separation.

Investigating the Trace Polar Species Present in Diesel Using High-Resolution Mass Spectrometry and Selective Ionization Techniques

“…heavy fuel oil) in petroleomics [1][2][3][4][5][6][7] . Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS) is most commonly used, due to its high resolving power [8][9][10] .…”

Molecular characterization of sulfur compounds in some specieal sulfur-rich Chinese crude oils by FT-ICR MS

“…Recently, a new concept and research method of Petroleomics had been formed in the field of petroleum chemistry, which mainly studies the relationship between the molecular constitutes and their physical, chemical properties, process performance etc. (Marshall et al, 2004;Rodgers et al, 2005), based on the elaborate characterization of the petroleum molecules at molecular level. Previous studies showed that through chemical methylation treatment, thioether, and thiophenic etc.…”

Speciation of nitrogen containing aromatics by atmospheric pressure photoionization or electrospray ionization fourier transform ion cyclotron resonance mass spectrometry

“…C omplex organic mixture characterization by mass analysis requires the ultrahigh mass resolving power of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) [1] to distinguish thousands of ionic species simultaneously [2,3]. Electrospray ionization (ESI) of polar analytes typically involves proton transfer reactions that selectively ionize acids (to produce negative [MϪH] Ϫ ions) or bases (to produce positive [MϩH] ϩ ions) [3][4][5][6].…”