A three-dimensional semi-quantitative method to monitor the evolution of polycyclic aromatic hydrocarbons from vacuum gas oil feedstocks to lighter products

Reymond, Carole; Masle, Agnès Le; Colas, Cyril; Charon, Nadège

doi:10.1016/j.fuel.2021.120175

Cited by 13 publications

(4 citation statements)

References 40 publications

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“…Electronic copy available at: https://ssrn.com/abstract=4401490 P r e p r i n t n o t p e e r r e v i e w e d Further insights into the molecular nature of the VGO fraction in terms of saturation level can also be obtained from the HC class color-coded iso-abundance plots in Figure 6. The untreated VGO (Figure 6a) has an island contour plot with a maximum around the DBE values of 7-13 and a carbon number of 23-31, corresponding to anthracene and pyrenetype structures [40]. The products from VGO hydrocracking (Figure 6b-c) confirm the classical hydrocracking mechanisms [41], and we observe how the heaviest species are first hydrogenated (Figure 6b, lower DBE values at 400 °C).…”

Section: P R E P R I N T N O T P E E R R E V I E W E Dmentioning

confidence: 57%

Hydrocracking Mechanisms of Oxygenated Plastics and Vacuum Gasoil Blends

Trueba

Zambrano

Hita

et al. 2023

Preprint

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Section: P R E P R I N T N O T P E E R R E V I E W E Dmentioning

confidence: 57%

Hydrocracking Mechanisms of Oxygenated Plastics and Vacuum Gasoil Blends

Trueba

Zambrano

Hita

et al. 2023

Preprint

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“…Additionally, the enlarged DBE-O range (−13 to 13) proposed herein for the ESI(+) mode could be used for the identification of unsaturated DOM molecules as well as other unsaturated molecules such as polycyclic aromatic hydrocarbons, including pyrene (DBE-O = 12), fluoranthene (DBE-O = 12), chrysene (DBE-O = 13), and benz[a]anthracene (DBE-O = 13). 54 These unsaturated components and associated transformation products are ubiquitous in oilcontaminated sites and ambient aerosols in the metropolis and preferably ionized by atmospheric pressure photoionization (APPI). 55,56 This enlarged DBE-O range is, therefore, expected to improve the formula assignment of multiple ionization methods coupled with UHR-MS techniques for multiple environmental samples.…”

Section: ■ Environmental Implicationsmentioning

confidence: 99%

Complementary Elucidation of the Molecular Characteristics of Groundwater Dissolved Organic Matter Using Ultrahigh-Resolution Mass Spectrometry Coupled with Negative- and Positive-Ion Electrospray Ionization

Zhou

Fujii

et al. 2023

Environ. Sci. Technol.

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The formula assignment of the Fourier transform ion cyclotron resonance mass spectrometry coupled with positive-ion electrospray ionization [ESI(+)-FT-ICR MS] is challenging because of the extensive occurrence of adducts. However, there is a paucity of automated formula assignment methods for ESI(+)-FT-ICR MS spectra. The novel automated formula assignment algorithm for ESI(+)-FT-ICR MS spectra developed herein has been applied to elucidate the composition of dissolved organic matter (DOM) in groundwater during air-induced ferrous [Fe(II)] oxidation. The ESI(+)-FT-ICR MS spectra of groundwater DOM were profoundly impacted by [M + Na]+ adducts and, to a lesser extent, [M + K]+ adducts. Oxygen-poor and N-containing compounds were frequently detected when the FT-ICR MS was operated in the ESI(+) mode, while the components with higher carbon oxidation states were preferentially ionized in the negative-ion electrospray ionization [ESI(−)] mode. Values for the difference between double-bond equivalents and the number of oxygen atoms from −13 to 13 are proposed for the formula assignment of the ESI(+)-FT-ICR MS spectra of aquatic DOM. Furthermore, for the first time, the Fe(II)-mediated formation of highly toxic organic iodine species was reported in groundwater rich in Fe(II), iodide, and DOM. The results of this study not only shed light on the further algorithm development for comprehensive characterization of DOM by ESI(−)-FT-ICR MS and ESI(+)-FT-ICR MS but also highlight the importance of appropriate treatment of specific groundwater prior to use.

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“…This approach was validated by spiking the analyzed samples with pyrene-d10. The same authors used this methodology to monitor the evolution of PAH concentration during the hydrotreatment of different vacuum gas oil feedstocks [185].…”

Section: Towards a Quantitative Approach To Petroleomic Datamentioning

confidence: 99%

Next Challenges for the Comprehensive Molecular Characterization of Complex Organic Mixtures in the Field of Sustainable Energy

et al. 2022

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The conversion of lignocellulosic biomass by pyrolysis or hydrothermal liquefaction gives access to a wide variety of molecules that can be used as fuel or as building blocks in the chemical industry. For such purposes, it is necessary to obtain their detailed chemical composition to adapt the conversion process, including the upgrading steps. Petroleomics has emerged as an integral approach to cover a missing link in the investigation bio-oils and linked products. It relies on ultra-high-resolution mass spectrometry to attempt to unravel the contribution of many compounds in complex samples by a non-targeted approach. The most recent developments in petroleomics partially alter the discriminating nature of the non-targeted analyses. However, a peak referring to one chemical formula possibly hides a forest of isomeric compounds, which may present a large chemical diversity concerning the nature of the chemical functions. This identification of chemical functions is essential in the context of the upgrading of bio-oils. The latest developments dedicated to this analytical challenge will be reviewed and discussed, particularly by integrating ion source features and incorporating new steps in the analytical workflow. The representativeness of the data obtained by the petroleomic approach is still an important issue.

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A three-dimensional semi-quantitative method to monitor the evolution of polycyclic aromatic hydrocarbons from vacuum gas oil feedstocks to lighter products

Cited by 13 publications

References 40 publications

Hydrocracking Mechanisms of Oxygenated Plastics and Vacuum Gasoil Blends

Hydrocracking Mechanisms of Oxygenated Plastics and Vacuum Gasoil Blends

Complementary Elucidation of the Molecular Characteristics of Groundwater Dissolved Organic Matter Using Ultrahigh-Resolution Mass Spectrometry Coupled with Negative- and Positive-Ion Electrospray Ionization

Next Challenges for the Comprehensive Molecular Characterization of Complex Organic Mixtures in the Field of Sustainable Energy

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