The molecular-level analysis of petroleum samples by high field Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS) has enabled the direct characterization of tens-of-thousands heteroatom-containing species (N, O, and S). Coupled to modern ionization methods, which provide coarse specificity of chemical functionality, the most abundant chemical forms of sulfur and nitrogen-containing species can be exhaustively characterized. However, oxygen-containing species pose considerable difficulty, in the diversity of chemical forms found in petroleum, undesirable increase in number and relative abundance due to unintentional oxidation (in storage and ionization process), tendency to form poly-functional species, and the associated difficulty in chromatographic fractionation. Although readily accessed by (-) electrospray ionization (ESI), the direct mass spectral analysis of acidic oxygen-containing species remains a challenge, due to preferential ionization of low molecular weight species and formation of non-covalent adducts. These difficulties are unfortunate, as many field and laboratory studies have implicated oxygen-containing species in a number of important upstream and downstream issues. Here, we outline our current applications of heteroatom speciation in complex petroleum samples and highlight the importance of chromatographic fractionations in the exhaustive characterization of sulfur and oxygen-containing chemical functionalities.

Petroleomics: Applications of targeted analysis for heteroatom chemistries

251st National Meeting (2016)

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