Semi-quantitative analysis of molecular composition for petroleum fractions using electrospray ionization high-resolution mass spectrometry

Li, Shuofan; Wu, Jianxun; Wang, Yidi; Li, Yunyun; Zhang, Weilai; Zhang, Yahe; He, Kebin; Cai, Chuxuan; Bian, Gangyue; Wang, Hangzhou; Ye, Ji; Shi, Quan

doi:10.1016/j.fuel.2022.127049

Cited by 14 publications

(20 citation statements)

References 59 publications

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“…Nonbasic nitrides were ionized under negative ion ESI, and basic nitrides could be ionized under positive ion ESI. For more detailed analytical steps, please refer to the article entitled “Semiquantitative analysis of molecular composition for petroleum fractions using electrospray ionization high-resolution mass spectrometry.”…”

Section: Vgo Molecular Databasementioning

confidence: 99%

“…All molecular formulas derived from the above-mentioned methods were quantitatively expressed in the order of nitrogen assignment, sulfur minus the difference assignment, oxygen minus the difference assignment, and hydrocarbon compound normalization. The exact calculation procedure can be found in this article, where the analytical procedure and the quantitative calculation scheme for VGOs are described in detail . The molecular compositions of 37 VGOs were analyzed and processed.…”

Section: Vgo Molecular Databasementioning

confidence: 99%

“…Fourier transform high-resolution mass spectrometry (FT-HRMS) is generally used to analyze the molecular compositional information on heavy fractions quantitatively. Li et al developed a semiquantitative strategy based on HRMS for heavy petroleum fractions. They carried out a comprehensive characterization of the four kinds of VGOs, and seven types of compounds with more than 5000 molecules were obtained .…”

Section: Introductionmentioning

confidence: 99%

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Compositional Modeling of VGO Fractions via Analytical Characterization, Structural Assignment, Property Modeling, and Molecular Component Parsing

Jiang,

Cai,

et al. 2023

Energy Fuels

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The detailed molecular characterization of the vacuum gas oil (VGO) fractions is the key to understanding petroleum structure−property relationships and optimizing petroleum refinery operations. In our study, a rapid VGO database-based molecular component parsing method was proposed that could directly calculate detailed molecular composition information using conventional bulk properties as inputs. The molecular database of VGO included four aspects: analytical characterization, molecular structural assignment, single molecular property estimation, and bulk property prediction. According to our established molecular database of typical VGO samples, two main parts in the rapid parsing algorithm of the molecular components were present. The method screened the VGO samples with the most similar bulk properties. The molecular component contents of the most similar sample were subsequently optimized by a simulated annealing algorithm, thereby finally obtaining the practical molecular composition of VGO. Our proposed method overcomes the drawbacks of the virtual molecular information acquired by the traditional compositional reconstruction algorithm. Our results were more accurate, obtained faster, and could facilitate a solid foundation for refineries to achieve the optimization of the entire molecular process simulation.

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Section: Vgo Molecular Databasementioning

confidence: 99%

Section: Vgo Molecular Databasementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Compositional Modeling of VGO Fractions via Analytical Characterization, Structural Assignment, Property Modeling, and Molecular Component Parsing

Jiang,

Cai,

et al. 2023

Energy Fuels

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“…This enabled the acquisition of compositional information containing 18 classes of species and 7001 molecules. In a more recent study, Li et al 41 established a new semi-quantitative analysis scheme by combining elemental information, fraction information, density, and other properties through ESI Orbitrap MS. They obtained quantitative molecular composition data for 16 compounds in four vacuum gas oils (VGOs) and proposed representative molecular sets.…”

Section: Introductionmentioning

confidence: 99%

Molecular Characterization of Heavy Olefins in Slurry-Phase Hydrocracking Products Using High-Resolution Mass Spectrometry

et al. 2023

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Olefins play a critical role in the production of high-value and high-quality chemicals within refineries. This paper focuses on examining the molecular composition of heavy olefins (C10+) in products derived from thermal cracking and slurry-phase hydrocracking. A specific characterization technique involving Ag+ complexation electrospray ionization Orbitrap mass spectrometry was employed after the removal of aromatics through prior separation. A semi-quantitative analysis was performed by adding naphthalene-d8 as the internal standard. Both cracking processes exhibited the presence of heavy olefins with the carbon number ranging from C10–C40. However, the thermal cracking product demonstrated a higher abundance of mono-olefins with smaller carbon numbers compared to the slurry-phase hydrocracking product. Furthermore, the study delves into investigating and discussing the molecular variations of olefins in slurry-phase hydrocracking products under different reaction conditions.

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“…O’Reilly et al utilized Orbitrap MS to chemically characterize oxygen-containing organic compounds in groundwater contaminated by crude oil leakage. Similarly, Li et al used Orbitrap MS to semi-quantitatively analyze hydrocarbons and various heteroatoms in heavy petroleum fractions. These studies have demonstrated that Orbitrap MS is steadily becoming a reliable tool for petroleum characterization …”

Section: Introductionmentioning

confidence: 99%

Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis

Wang

Zuo

Gao³

et al. 2023

Energy Fuels

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In this study, we utilized ultra-high-performance liquid chromatography–Q Exactive plus Orbitrap mass spectrometry (to analyze the compounds in crude oil samples from two different reservoirs and proposed a novel analytical approach. The new method encompasses three-dimensional visualization of mass spectrometry (MS) data, various multivariate statistical analyses, and a combination of multivariate statistical and conventional analytical methods. The results revealed that the differential markers of the two groups of crude oil samples were primarily concentrated in N1, N1O1, and N1O1S1 compounds, with four-ring alkaline nitrogen-containing compounds such as benzacridines and highly condensed alkaline nitrogen-containing compounds serving as the best differential markers for distinguishing the two groups of crude oil samples. Furthermore, we discussed the application value of this method in petroleum-contaminated groundwater. This method demonstrates the potential and application value of multivariate statistical methods in the analysis of high-resolution MS data of crude oil.

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Semi-quantitative analysis of molecular composition for petroleum fractions using electrospray ionization high-resolution mass spectrometry

Cited by 14 publications

References 59 publications

Compositional Modeling of VGO Fractions via Analytical Characterization, Structural Assignment, Property Modeling, and Molecular Component Parsing

Compositional Modeling of VGO Fractions via Analytical Characterization, Structural Assignment, Property Modeling, and Molecular Component Parsing

Molecular Characterization of Heavy Olefins in Slurry-Phase Hydrocracking Products Using High-Resolution Mass Spectrometry

Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis

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