Orbitrap and IRMS petroleomics




Xu, Derry

Journal Title

Journal ISSN

Volume Title




Petroleum compounds from crude oil are deceptively complex; aside from the wealth of hydrocarbon compounds, crude oil may also contain other heteroatom compounds, inorganic compounds, and metals. It has been theorized that crude oil contains more compounds than genes in the human genome. Current petroleomic methods, such as the use of stable isotopes (δ13C, δD) as tracers for identification in an environment, would become superannuated. Advancements in analytical techniques such as Orbitrap mass spectrometry allow for the characterization of samples at resolutions at higher resolving powers and mass accuracies than conventional methods. As an initial proof of concept, 13 unique oil samples were retrieved from different processing stages and drilling environments. After these samples were processed via liquid liquid extraction, they were analyzed using ultrahigh high-performance liquid chromatography (UPLC) coupled with Orbitrap Fusion mass spectrometer (OT-FTMS) by both electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI). I identified 19,000 compounds from the water extract fraction, most of these compounds detected in the water fraction are higher polarity heteroatom compounds than the hexane fraction. I identified a unique set of compounds (from 30 to 100s compounds) in each crude oil sample by applying volcano plot and principal component analyses. Identifying these unique compounds allows for the distinctive characterization of oil wells, spills, and processing methods. Our future goal is to apply these techniques to a wide variety of crude oil samples and form a global fuel library, using our research to protect oil companies (counterfeiting, spill responsibility) and the environment (complete spill cleanup, environmental interactions with crude oil).



Petroleum, Mass Spectrometry, chemistry



Attribution 4.0 International