Characterization of vacuum gas oils using FT-ICR MS

Gomez-Escudero, Andrea; Rojas-Ruíz, Fernando-Andrés; Orrego-Ruíz, Jorge-Armando

doi:10.29047/01225383.27

Cited by 10 publications

(13 citation statements)

References 30 publications

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“…The corresponding uncertainty for less abundant aromatic ring families increases significantly, as expected (see Supporting Information, Figure SI3). These findings are in agreement with other studies, , where the chemical classes determined using FT-ICR MS showed a good reproducibility. The uncertainty of the total sulfur measurement according to ASTM D4294 is relatively higher, but as will be discussed in the next section, the systematic biases of our approach, compared to GCxGC analysis, are much higher than the combined method reproducibility.…”

Section: Resultssupporting

confidence: 93%

“…We have reported that a semiquantitative speciation of sulfur aromatic compounds in gas oil samples is possible using selective derivatization followed by electrospray infusion (MeESI) into FT-ICR MS, and also with APPI . Gómez-Escudero et al reported the molecular composition of five vacuum gas oils via APPI FT-ICR MS and matched the abundance of the aromatic sulfur and nitrogen species with the corresponding total heteroatom contents . A study on asphaltene solubility fractions linked FT-ICR MS results with physical bulk properties, concluding that APPI results were better suited than those obtained using laser desorption ionization (LDI) to describe the samples comprehensively .…”

Section: Introductionmentioning

confidence: 99%

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Innate Sulfur Compounds as an Internal Standard for Determining Vacuum Gas Oil Compositions by APPI FT-ICR MS

2020

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Innate sulfur components in high boiling petroleum samples were used as an internal standard for the estimation of the sample's composition through atmospheric pressure photo ionization (APPI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). The first step was recording a representative mass spectrum for the aromatic components through the use of a time-of-flight mass spectrometer (TOF MS) to tune the FT-ICR MS parameters. The molecular weight and number of sulfur atoms per species identified in the high-resolution measurement, their mass spectrometric abundance, and the total sulfur content were combined to calculate the mass fraction of each (and by sum all) aromatic sulfur species present. Aromatic hydrocarbon (HC) compound quantification was based on an equimolar response compared to the aromatic sulfur species. Nitrogen species were treated analogously to the sulfur compounds by distributing the total nitrogen content. The mass balance of all aromatic compounds yields the mass fraction of saturated compounds (saturates), which is not directly accessible through the APPI process. The validity and biases of this approach were evaluated on a series of vacuum distilled fractions with narrow boiling ranges using comprehensive two-dimensional gas chromatography (GCxGC) as a reference technique. There are clear biases of the presented mass spectrometric approach compared to the GCxGC analysis, especially the underestimation of monoaromatic compounds and the overestimation of diaromatic sulfur compounds (benzothiophenes); however, the results agree surprisingly well for saturated compounds and, overall, for the aromatic hydrocarbon-and sulfur-containing compound families. The saturates fraction results also matched reasonably with gravimetrically determined saturates contents, and the isolated fractions were further characterized using field desorption/field ionization TOF MS. The inclusion of saturated compound carbon number distribution, in combination with FT-ICR MS data, yields a more complete compositional description of the studied vacuum gas oil samples. The method was also applied to two typical boiling range vacuum gas oil samples (derived from a Norwegian and an Arabian crude oil) to provide an insight into the usefulness and limitations of high-resolution mass spectrometry in a semiquantitative context, which is deemed important for many oil and gas industry applications.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Innate Sulfur Compounds as an Internal Standard for Determining Vacuum Gas Oil Compositions by APPI FT-ICR MS

2020

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“…Comprehensive analysis on the aromatic and heteroatom compounds distributions in the maltene fraction of HVGO was conducted using 15T SolariX FT‐ICR mass spectrometer as previously described (Gómez‐Escudero et al ., ). Stock sample solutions were prepared in toluene at a concentration of 10 mg ml −1 .…”

Section: Methodsmentioning

confidence: 97%

Simultaneous valorization and biocatalytic upgrading of heavy vacuum gas oil by the biosurfactant‐producing Pseudomonas aeruginosa AK6U

Ismail

Mohamed

Awadh

et al. 2017

Microbial Biotechnology

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SummaryHeavy vacuum gas oil (HVGO) is a complex and viscous hydrocarbon stream that is produced as the bottom side product from the vacuum distillation units in petroleum refineries. HVGO is conventionally treated with thermochemical process, which is costly and environmentally polluting. Here, we investigate two petroleum biotechnology applications, namely valorization and bioupgrading, as green approaches for valorization and upgrading of HVGO. The Pseudomonas aeruginosa AK6U strain grew on 20% v/v of HVGO as a sole carbon and sulfur source. It produced rhamnolipid biosurfactants in a growth‐associated mode with a maximum crude biosurfactants yield of 10.1 g l−1, which reduced the surface tension of the cell‐free culture supernatant to 30.6 mN m−1 within 1 week of incubation. The rarely occurring dirhamnolipid Rha–Rha–C12–C12 dominated the congeners’ profile of the biosurfactants produced from HVGO. Heavy vacuum gas oil was recovered from the cultures and abiotic controls and the maltene fraction was extracted for further analysis. Fractional distillation (SimDist) of the biotreated maltene fraction showed a relative decrease in the high‐boiling heavy fuel fraction (BP 426–565 °C) concomitant with increase in the lighter distillate diesel fraction (BP 315–426 °C). Analysis of the maltene fraction revealed compositional changes. The number‐average (Mn) and weight‐average (Mw) molecular weights, as well as the absolute number of hydrocarbons and sulfur heterocycles were higher in the biotreated maltene fraction of HVGO. These findings suggest that HVGO can be potentially exploited as a carbon‐rich substrate for production of the high‐value biosurfactants by P. aeruginosa AK6U and to concomitantly improve/upgrade its chemical composition.

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“…To compare the obtained resolving powers with those found in literature, resolving powers previously reported on broadband analyses of complex mixtures such as metabolome, humic substances, or crude oils are summarized and tabulated in Table . ,− The data series were sorted by strength of magnetic field and the year they were reported. The length of time domain transient and the number of data points are also listed in the table; however, available literature on these data was limited.…”

Section: Results and Discussionmentioning

confidence: 99%

Application of FT-ICR MS Equipped with Quadrupole Detection for Analysis of Crude Oil

et al. 2017

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Resolving power is a critical factor determining the quality of ultrahigh-resolving power mass spectra of crude oil. In this study, 7T Fourier-transform ion cyclotron mass spectrometry (FT-ICR MS), equipped with quadrupole detection, was applied and evaluated for crude oil analysis for the first time. Four spectra were obtained from two oil samples using two ionization methods. Resolving power of 1500000 was observed at m/z 400 with 4 s transient signal. Comparison with literature reports revealed that the achieved resolving power was comparable with or superior to those obtained from instruments using higher magnetic fields but without quadrupole detection. A total of 6000-10000 peaks with an S/N ratio of 3 or higher were observed from the obtained spectra and over 97% of the peaks could be assigned to appropriate chemical formulas with an error within 1 ppm. Double bond equivalents vs carbon number plots generated from the obtained data agreed well with those previously reported without quadrupole detection. Mass accuracy values of the assigned elemental formulas were examined and the average root-mean-square error was calculated to be only 160 ppb. Low unassignment rate of the observed peaks and strong agreement with previously reported results suggests that unwanted harmonics of reduced frequency are not significant for the data obtained with quadrupole detection. Overall, the data presented in this study show that FT-ICR MS equipped with quadrupole detection can be a powerful tool to examine complex mixtures like crude oil. To the best of our knowledge, this is the first paper reporting application of FT-ICR MS equipped with quadrupole detection for the oil analysis.

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Characterization of vacuum gas oils using FT-ICR MS

Cited by 10 publications

References 30 publications

Innate Sulfur Compounds as an Internal Standard for Determining Vacuum Gas Oil Compositions by APPI FT-ICR MS

Innate Sulfur Compounds as an Internal Standard for Determining Vacuum Gas Oil Compositions by APPI FT-ICR MS

Simultaneous valorization and biocatalytic upgrading of heavy vacuum gas oil by the biosurfactant‐producing Pseudomonas aeruginosa AK6U

Application of FT-ICR MS Equipped with Quadrupole Detection for Analysis of Crude Oil

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