Core Structure Analysis of Heavy Oil Components with Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Teratani, Shogo; Katano, Keita; Tanaka, Ryuzo; Nakamura, Tsutomu; Inomata, Hiroshi

doi:10.1627/jpi.62.272

Cited by 8 publications

(9 citation statements)

References 25 publications

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“…Herein, the VR (for which the boiling point exceeded 538 °C) comprised the whole sample. It was separated into subfractions using a modified SARA fractionation method; details are reported elsewhere. , The procedure is illustrated in Figure . Briefly, the whole sample was separated into heptane-soluble (maltene) and insoluble (As) fractions via Soxhlet extraction with n -heptane.…”

Section: Methodsmentioning

confidence: 99%

“…The process of building a core structure list has been detailed elsewhere. 27 Briefly, core structures are obtained by modifying a basic core with heteroatom-containing and naphthenic rings. Basic core aromatic building blocks do not contain heteroatoms but may include peri-condensed naphthenic rings.…”

Section: Data Processing To Represent Petroleum Moleculesmentioning

confidence: 99%

“…The process of building a core structure list has been detailed elsewhere . Briefly, core structures are obtained by modifying a basic core with heteroatom-containing and naphthenic rings.…”

Section: Data Processing To Represent Petroleum Moleculesmentioning

confidence: 99%

“…The methodology of core-structure analysis follows the approach used in our previous work. 27 In that work, custom-built data processing software was developed to assign core structures. However, the functions were limited to characterization of the cores, rather than the parent molecules.…”

Section: Introductionmentioning

confidence: 99%

“…A sample of heavy oil is preseparated by modified SARA fractionation, and CID measurements are performed to identify the aromatic building blocks of the fractions other than saturates. The methodology of core-structure analysis follows the approach used in our previous work . In that work, custom-built data processing software was developed to assign core structures.…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive Compositional Analysis of Heavy Oil Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and a New Data Analysis Protocol

et al. 2021

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A sequential method that deterministically estimates the molecular composition of heavy oil is reported. A sample of vacuum residua is preseparated into seven fractions: saturated (Sa), aromatic fractions containing one, two, and three or more rings (1A, 2A, and 3A+, respectively), polar and polyaromatic (Po and PA, respectively) resins, and asphaltene (As). The analysis by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) uses one of three different ionization methods depending on the type of structure. Paraffinic species in Sa are ionized by Ag cationization and laser desorption. Aromatic species in 1A, 2A, 3A+, and Po are ionized by atmospheric pressure photoionization. Poorly volatile and condensed aromatic species in PA and As are ionized by laser desorption ionization. Collision-induced dissociation (CID) is used by the FT-ICR MS instrument to determine the structural building blocks. A new data analysis protocol developed to represent petroleum molecules named the composition and structure analyzer (CSA) requires data obtained before and after CID as inputs. The CSA provides juxtaposed attributes for chemical-structure description (JACDs). Structural information based on JACDs can be used to predict physical and chemical properties such as boiling and melting points and solubility parameters and build attribute-based reaction models, to optimize heavy oil upgrading processes.

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Section: Methodsmentioning

confidence: 99%

Section: Data Processing To Represent Petroleum Moleculesmentioning

confidence: 99%

Section: Data Processing To Represent Petroleum Moleculesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Comprehensive Compositional Analysis of Heavy Oil Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and a New Data Analysis Protocol

et al. 2021

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Molecular Structures of Refractory Sulfur Compounds in Heavy Oil Hydrodesulfurization Characterized by Collision-Induced Dissociation Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

et al. 2022

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Hydrodesulfurization (HDS) is a widely used technology to reduce the sulfur content of heavy oils, and the HDS reactivities of sulfur compounds are closely related to their structures. In this work, the tandem mass spectra of sulfur-containing model compounds were measured by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) coupled with collision-induced dissociation. The influences of naphthenic rings, size of aromatic rings, number of heteroatoms, and number of alkyl side chains to the fragmentation behaviors of sulfur-containing model compounds were studied. Finally, the structure differences of sulfur compounds in heavy oils before and after hydrogenation were compared by tandem mass spectra of FT-ICR MS. The most refractory sulfur compounds in the heavy oil were those with fully conjugated aromatic rings attached with fewer and longer side chains. These results would be helpful for the development of a HDS catalyst/process for heavy oils. For example, developing a new HDS catalyst with high alkyl side-chain cracking activity may be conducive to HDS of heavy oils.

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Heavy-Oil Surrogate Formulation Based on FT-ICR MS Analysis

Guevara,

Alabbad,

Chatakonda

et al. 2023

Energy Fuels

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Surrogate molecules are commonly employed to represent complex mixtures to predict properties and develop chemical kinetic models. The objective of a surrogate formulation is to emulate the chemical and physical properties of a complex matrix by using either a single molecule or multiple molecules. The proposed surrogate molecule’s chemical kinetic model can be used to simulate the behavior of oil in various scenarios, such as pyrolysis and oxidation. However, creating surrogates for heavy oils demands a meticulous characterization involving numerous chemical analytical techniques, which are not only resource-intensive but also time-consuming, with their interpretation posing challenges. This study introduces a novel approach to formulate surrogate molecules for heavy oils, specifically relying on high-resolution mass spectrometry. This method facilitates the creation of one or more surrogate molecules for residual oils in a semiautomatic manner. The foundation of this methodology lies in the derivation of structure descriptors from FT-ICR MS data. The presented approach is explained in detail and successfully applied to identify both single surrogate molecules and multicomponent surrogate molecules within two residual oils obtained from Saudi Arabia. The results show that the surrogates obtained can effectively approximate the elemental composition and align well with estimated functional groups using nuclear magnetic resonance. Additionally, these surrogate molecules can predict physical properties, such as heating values, for both oils through quantitative structural property calculations. This study is expected to streamline the process of estimating surrogate molecules for heavy oils without the need for multiple analytical techniques. Consequently, this will reduce the time, cost, and subjectivity associated with conventional approaches.

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Core Structure Analysis of Heavy Oil Components with Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Cited by 8 publications

References 25 publications

Comprehensive Compositional Analysis of Heavy Oil Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and a New Data Analysis Protocol

Comprehensive Compositional Analysis of Heavy Oil Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and a New Data Analysis Protocol

Molecular Structures of Refractory Sulfur Compounds in Heavy Oil Hydrodesulfurization Characterized by Collision-Induced Dissociation Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Heavy-Oil Surrogate Formulation Based on FT-ICR MS Analysis

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