Petroleomics: Chemistry of the underworld

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Abstract
Each different molecular elemental composition—e.g., C c H h N n O o S s —has a different exact mass. With sufficiently high mass resolving power ( m /Δ m 50% ≈ 400,000, in which m is molecular mass and Δ m 50% is the mass spectral peak width at half-maximum peak height) and mass accuracy (n O o S s ), double bond equivalents (DBE = number of rings plus double bonds involving carbon, because each ring or double bond results in a loss of two hydrogen atoms), and carbon number. “Petroleomics” is the characterization of petroleum at the molecular level. From 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. Examples include molecular mass distribution, distillation profile, characterization of specific fractions without prior extraction or wet chemical separation from the original bulk material, biodegradation, maturity, water solubility (and oil:water emulsion behavior), deposits in oil wells and refineries, efficiency and specificity of catalytic hydroprocessing, “heavy ends” (asphaltenes) analysis, corrosion, etc.

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