Impact of different classification schemes on discrimination of proteins with noise-contaminated spectra using laboratory-measured fluorescence data

Xu, Jiwei; Xu, Jianjie; Tong, Zhaoyang; Yu, Siqi; Liu, Bing; Mu, Xiyan; Du, Bin; Gao, Chuan; Wang, Jiang; Liu, Zhiwei; Liu, Dong

doi:10.1016/j.saa.2023.122646

Cited by 4 publications

(3 citation statements)

References 50 publications

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“…25 3D-FS has been widely applied in the distribution characterization of dissolved organic matter 26−29 and toxic tide algae. 30 As typical polycyclic aromatic compounds with large conjugated systems, asphaltenes are anticipated to produce strong fluorescence with characteristics including (1) aromatic or heterocyclic structures, (2) high conjugation degree of π electrons, and (3) rigid planar structures for molecular vibration reduction. In addition, the substituents of asphaltene molecules also have an impact on fluorescence.…”

Section: Introductionmentioning

confidence: 99%

“…3D-FS technology has been proven to be an important analysis method with the obvious advantages of high manipulation simplicity, little sample damage, and less sample consumption . 3D-FS has been widely applied in the distribution characterization of dissolved organic matter − and toxic tide algae . As typical polycyclic aromatic compounds with large conjugated systems, asphaltenes are anticipated to produce strong fluorescence with characteristics including (1) aromatic or heterocyclic structures, (2) high conjugation degree of π electrons, and (3) rigid planar structures for molecular vibration reduction.…”

Section: Introductionmentioning

confidence: 99%

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Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Ma,

Huang,

Wan

et al. 2024

Energy Fuels

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Asphaltene adsorption at rock surfaces has important effects on enhanced oil recovery (EOR) in the petroleum industry. In this work, the adsorption interaction of asphaltene with sandstone rock of albite and quartz is investigated to derive experimental and simulation insights. By macroscopic experimental investigation, the interaction performances were evaluated by thermodynamic models of the Langmuir and Freundlich fittings and kinetic models of pseudo-first-order (PFO) and pseudosecond-order (PSO) fittings. The results indicate monolayer molecular asphaltene adsorption for both albite and quartz, but "fast adsorption−slow desorption" is observed for albite and "slow adsorption−fast desorption" for quartz. Meanwhile, albite shows a larger adsorption capacity and stronger adsorption spontaneity with the results of q m(albite 1#) = 2.58 mg g −1 > q m(quartz 1#) = 1.22 mg g −1 and ΔG albite 1 = −2.40 kJ mol −1 < ΔG quartz 1 = −0.97 J mol −1 . By microscopic molecular dynamic simulation (MDS) simulation, the interaction performances were studied for three asphaltene molecules of archipelago-type, island-type, and resin-type. Albite rock shows much higher system stability than quartz, with a more negative final energy of ΔE albite−quartz = −59 kJ mol −1 , and archipelago asphaltene shows the smallest adsorption equilibrium energy, with E ads(archipelago) = −104 < E ads(island) = −71 < E ads(resin) = −58 kJ mol −1 for albite adsorption and E ads(archipelago) = −45 < E ads(island) = −35 ∼ E ads(resin) = −35 kJ mol −1 for quartz adsorption. The interaction mechanism was illustrated by molecular orientation and force dominance for asphaltene adsorption, which "lie sideways" at low concentrations but "stand upright" at high concentrations. This work provided information on the performance and mechanism of asphaltene adsorption at rock surfaces, which is of great significance in reservoir exploitation and enhanced oil recovery.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Ma,

Huang,

Wan

et al. 2024

Energy Fuels

View full text Add to dashboard Cite

show abstract

“…Fluorescence region integration (FRI) and parallel factor analysis (PFA) in a three-dimensional excited emission matrix (EEM) can effectively help improve the fluorescence resolution and differentiate fluorescence components. Because it contains both complete excitation and emission spectra, 3D-FS technology can characterize much richer chemical information for fluorescent molecules, which has been widely applied in spatial distribution characterization of dissolved organic matter − and toxic tide algae in the water environment. As typical polycyclic aromatic compounds with large conjugated systems, asphaltenes are anticipated to produce strong fluorescence with characteristics including (1) aromatic or heterocyclic structures, (2) high conjugation degree of π electrons, and (3) rigid planar structures for molecular vibration reduction.…”

Section: Introductionmentioning

confidence: 99%

Performance Investigation of Asphaltene Adsorption at a Carbonate Rock Surface: Spectroscopy Experiment and Molecular Simulation

Ma,

Huang,

Wan

et al. 2024

Langmuir

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Investigation of asphaltene adsorption at rock surfaces plays an important role in enhanced oil recovery (EOR) for the petroleum industry. In this work, the interaction performances of asphaltene adsorption at carbonate dolomite and calcite surfaces are investigated based on experimental and simulation insights. On the one hand, macroscopic interaction performances were investigated by spectroscopy experiments to obtain the Langmuir thermodynamic model and pseudo-second-order (PSO) kinetic model. The results indicated monolayer molecular asphaltene adsorption for both dolomite and calcite, while they showed 'slow adsorption−slow desorption' for dolomite but 'fast adsorption−fast desorption' for calcite. Meanwhile, dolomite showed a higher adsorption capacity with q m(dol 1) = 5.35 mg/g > q m(cal 1) = 1.28 mg/g and a stronger adsorption spontaneity with ΔG m(dol 1) θ = −7.76 kJ/mol < ΔG m(cal 1) θ = −4.76 kJ/mol. On the other hand, microscopic interaction performances were investigated for three asphaltene molecules by molecular dynamics simulation (MDS) with ∼8 Å distance-placing and 500 ps time-running. According to the results, dolomite showed higher system stability than calcite with a lower final energy of ΔE dol−cal = −58 kJ/mol, and archipelago asphaltene showed higher adsorption stability with the smallest equilibrium energy of E arch(dol) = −147 kJ/mol for albite and E arch(cal) = −89 kJ/mol for calcite. The model of molecular orientation and force dominance was proposed as the interaction mechanism for asphaltene adsorption, which "lie sideways" at low concentrations but "stands upright" at high concentrations. This work allows the performance investigation and mechanism illustration of asphaltene adsorption at rock surfaces, which can help gain a fundamental understanding of the EOR during reservoir exploitation.

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Experiment and Simulation Study on the Adsorption Interaction between a Fluorescent Tracer and a Montmorillonite Crystal in Drilling Fluid

Fang,

Huang,

et al. 2024

Langmuir

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Impact of different classification schemes on discrimination of proteins with noise-contaminated spectra using laboratory-measured fluorescence data

Cited by 4 publications

References 50 publications

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Insights into Asphaltene Adsorption on Sandstone Surface by Experiment and Simulation: Performance and Mechanism Investigation

Performance Investigation of Asphaltene Adsorption at a Carbonate Rock Surface: Spectroscopy Experiment and Molecular Simulation

Experiment and Simulation Study on the Adsorption Interaction between a Fluorescent Tracer and a Montmorillonite Crystal in Drilling Fluid

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