Determining Collision Cross‐Sections of Aromatic Compounds in Crude Oil by Using Aromatic Compound Mixture as Calibration Standard

Lim, Dongwan; Davidson, Kimberly L.; Son, Seungwoo; Ahmed, Arif; Bush, Matthew F.; Kim, Sunghwan

doi:10.1002/bkcs.11653

Cited by 6 publications

(7 citation statements)

References 59 publications

(65 reference statements)

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“…The separation of isomers using IM-MS has been reported in prior literature (Lalli et al, 2015). In addition, the CCS measurement can be performed for the structural characterization of compounds in a complex mixture (Ahmed et al, 2011;Becker et al, 2008;Santos et al, 2015) Experimental details for accurate CCS measurements have also been described (Gabelica et al, 2019;Lim, Davidson, et al, 2019;Lim, Park, et al, 2019). Fernandez-Lima et al (2009) and Leyva et al (2020) showed that complementary FT-ICR MS and IM-MS analyses of crude oils could resolve the compositional Kostyukevich, Kononikhin, Popov, Kharybin, et al, 2013.…”

Section: Orthogonal Approaches For Structural Identificationmentioning

confidence: 99%

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Kim

Jung

et al. 2021

Mass Spectrometry Reviews

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Owing to the increasing environmental and climate changes globally, there is an increasing interest in the molecular-level understanding of environmental organic compound mixtures, that is, the pursuit of complete and detailed knowledge of the chemical compositions and related chemical reactions.Environmental organic molecule mixtures, including those in air, soil, rivers, and oceans, have extremely complex and heterogeneous chemical compositions. For their analyses, ultrahigh-resolution and sub-ppb level mass accuracy, achievable using Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS), are important. FT-ICR MS has been successfully used to analyze complex environmental organic molecule mixtures such as natural, soil, particulate, and dissolved organic matter. Despite its success, many limitations still need to be overcome. Sample preparation, ionization, structural identification, chromatographic separation, and data interpretation are some key areas that have been the focus of numerous studies. This review describes key developments in analytical techniques in these areas to aid researchers seeking to start or continue investigations for the molecular-level understanding of environmental organic compound mixtures.

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Section: Orthogonal Approaches For Structural Identificationmentioning

confidence: 99%

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Kim

Jung

et al. 2021

Mass Spectrometry Reviews

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“…To have a snapshot of the global structure of laboratory tholins sample, we added two wellknown families from our experimental measurements: tetra-alkylammonium ions (TAA), which were used as reference CCS, and polyglycine. In addition, polycyclic aromatic hydrocarbon was added from precedent measurements (PAH) (Campuzano et al, 2012;Lim et al, 2018). All these families are listed in the table S2 and a comparison is given between experimental measurements and database CCS in order to validate our results.…”

Section: Ims-ms Experimentsmentioning

confidence: 99%

Structural elucidation of soluble organic matter: Application to Titan's haze

Maillard

Hupin

Carrasco

et al. 2020

Icarus

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The origin and evolution of organic matter in the solar system intertwines astrobiology and planetary geochemistry issues. To observe the contribution of atmospheric processes in the formation of complex organic matter, one of the most intensively studied objects in the outer solar system is Titan, the largest moon of Saturn. Its reducing atmosphere of methane and nitrogen hosts a thick, permanent, nitrogen-rich, organic haze, whose complex composition remains largely unknown. Due to the measurement of species at large mass-to-charge ratio and infrared information from the Cassini-Huygens mission, polyaromatic hydrocarbons (PAHs) based structure for this haze has been suggested. Here, we propose a snapshot of the global chemical structure based on the analysis of laboratory analogue of Titan's haze with ion mobility spectrometry coupled with mass spectrometry. This robust analysis, validated with other geochemical complex mixtures, such as petroleum, allows for the observation of the size and three-dimensional structure of detected species. By comparison, with standards molecules, we exclude several structures such as pure PolyHCN and pure polycyclic aromatic hydrocarbons to be present in the principal trend of the laboratory tholins. Using theoretical calculations, we propose a plausible structure consistent with our results, which is a branched triazine-pyrazole. We observe that the larger the aerosols molecules are, the more they tend towards a structure containing small aromatics cores linked together by short chains. We suggest that the use of such an analytical approach could help advance our understanding of other complex organic compounds in the Solar System such as soluble organic matter in meteorites.

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“…Consequently, ion mobility drift times correlate strongly with molecular weight. Great progress has been achieved at multiple laboratories in the recent decade on the applications of IM-MS for petroleum characterization. − Fernandez-Lima et al combined IM-MS with FT-ICR MS to analyze several crude oils. They showed that high molecular weight components of petroleum crude resulted from noncovalent aggregation.…”

Section: Ion Mobility Mass Spectrometrymentioning

confidence: 99%

“…Farenc et al proposed a simple indicator to estimate the isomeric content of highly complex mixtures, based on the full width at half-maximum of the extracted ion mobility peak. Lim and co-workers , determined collisional cross sections of aromatic compounds in crude oil and further developed molecular dynamics simulations to improve the theoretical prediction for collisional cross sections of aromatic compounds with long alkyl chains in crude oils.…”

Section: Ion Mobility Mass Spectrometrymentioning

confidence: 99%

Molecular Characterization of Heavy Petroleum by Mass Spectrometry and Related Techniques

Qian

2021

Energy Fuels

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The rapid advances in mass spectrometry and related technologies in the last two decades have revolutionized our understanding of heavy petroleum composition and greatly accelerated research and development within the oil and gas industry. Petroleum is a highly complex mixture of hydrocarbons and heteroatom-containing (S, N, O, metals, and more) hydrocarbons. Molecular composition has a significant impact on the properties of crude oils and the way they need to be handled in refining processes. In this review, the current state is highlighted, as well as progress in key areas of the molecular characterization of heavy petroleum, including separation approaches, ionization methods, high-resolution mass spectrometry, dissociation technology, and multidimensional separation mass spectrometry, including GC soft ionization mass spectrometry and ion mobility-mass spectrometry.

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Determining Collision Cross‐Sections of Aromatic Compounds in Crude Oil by Using Aromatic Compound Mixture as Calibration Standard

Cited by 6 publications

References 59 publications

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Analysis of environmental organic matters by Ultrahigh‐Resolution mass spectrometry—A review on the development of analytical methods

Structural elucidation of soluble organic matter: Application to Titan's haze

Molecular Characterization of Heavy Petroleum by Mass Spectrometry and Related Techniques

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