Petroleomics: Tools, Challenges, and Developments

Abstract

The detailed molecular characterization of petroleum-related samples by mass spectrometry, often referred to as petroleomics, continues to present significant analytical challenges. As a result, petroleomics continues to be a driving force for the development of new ultrahigh resolution instrumentation, experimental methods, and data analysis procedures. Recent advances in ionization, resolving power, mass accuracy, and the use of separation methods, have allowed for record levels of compositional detail to be obtained for petroleum-related samples. To address the growing size and complexity of the data generated, vital software tools for data processing, analysis, and visualization continue to be developed. The insights gained impact upon the fields of energy and environmental science and the petrochemical industry, among others. In addition to advancing the understanding of one of nature's most complex mixtures, advances in petroleomics methodologies are being adapted for the study of other sample types, resulting in direct benefits to other fields.

Fractionation and Characterization of Petroleum Asphaltene: Focus on Metalopetroleomics

“…Although the resolution of Orbitrap is not as high as that of FT-ICR, its resolution ability cannot be ignored, and its stronger isolation and collision capabilities have unique advantages in studying the molecular composition and structural information of asphaltenes [41]. In addition, other ionization techniques (e.g., APCI, APLI, LDI, MALDI, and ASAP) equipped with ultra-high-resolution mass spectrometers are also applied to characterize asphaltenes [42][43][44][45][46].…”

Potential of Fourier Transform Mass Spectrometry (Orbitrap and Ion Cyclotron Resonance) for Speciation of the Selenium Metabolome in Selenium-Rich Yeast

“…Ultrahigh resolution mass spectrometry is likely to be the ultimate tool for speciation analysis as it inherently offers the required species specificity in complex matrices as demonstrated by recent studies of metal porphyrins in crude oils (Palacio Lozano et al, 2020) or metallophores in the environment (Boiteau et al, 2019). The instrumental power of state-of-theart FT instruments (ICR and Orbitrap) seems to be sufficient for large-scale selenium speciation in a biological matrix, especially that the Se isotopic pattern can be exploited to improve data mining.…”

“…750,000 for m/z 400 although it can be doubled to reach 1,500,000 (m/z 400, 4 s transient signal) (Cho et al, 2017). The highest resolutions reported for m/z 400 in real sample measurement conditions, 1,200,000 (3-s transient, magnitude mode) and 2,700,000 (for a 6.3-s transient, absorption mode), were reported using a 21-T FT ICR instrument (Palacio Lozano et al, 2020). The resolutions of the new Orbitrap MS models are comparable with the 7-T FT ICR; the highest reported resolution at m/z 400 was 841,000 (absorption mode, 3-s transient) (Schmidt et al, 2018).…”

“…Not only should the target species ion be separated from the ions of other species of the same element, but also it should be separated from any other ion produced by the ionization of other concomitant molecules. Complex natural mixtures may contain several hundreds of thousands of molecules with close mass differences spread over a wide mass range (Palacio Lozano et al, 2020). The resolution of at least 0.1 mDa is necessary to allow the separation of all the generated ions (Kim et al, 2006).…”

Non-Target Screening of Organic Compounds in Offshore Produced Water by GC×GC-MS

“…Crude oil is an ultracomplex mixture of saturated and aromatic hydrocarbons with a smaller fraction of N,S,O-containing compounds (Marshall & Rodgers, 2004;Hsu et al, 2011;Palacio Lozano et al, 2020). This complexity will be reduced but reflected in the produced water.…”