Comprehensive two-dimensional gas chromatography for basic and neutral nitrogen speciation in middle distillates

Adam, Frédérick; Bertoncini, Fabrice; Dartiguelongue, Cyril; Marchand, Karin; Thiébaut, Didier; Hennion, Marie‐Claire

doi:10.1016/j.fuel.2008.11.032

Cited by 70 publications

(55 citation statements)

References 25 publications

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“…As Figure 16 displays, the NCCs are classified into nine group components and semi-quantification is achieved based on their peak areas (%). Different from NCCs in DCL products (Adam et al, 2009), pyridines and quinolines are the predominant basic NCCs in the coal tar, whereas the major neutral NCCs are carbazoles and indoles.…”

Section: Nitrogen-containing Chemicalsmentioning

confidence: 88%

Application of mass spectrometry in the characterization of chemicals in coal‐derived liquids

Liu

Fan

Wei

et al. 2016

Mass Spectrometry Reviews

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Coal-derived liquids (CDLs) are primarily generated from pyrolysis, carbonization, gasification, direct liquefaction, low-temperature extraction, thermal dissolution, and mild oxidation. CDLs are important feedstocks for producing value-added chemicals and clean liquid fuels as well as high performance carbon materials. Accordingly, the compositional characterization of chemicals in CDLs at the molecular level with advanced analytical techniques is significant for the efficient utilization of CDLs. Although reviews on advancements have been rarely reported, great progress has been achieved in this area by using gas chromatography/mass spectrometry (GC/MS), two-dimensional GC-time of flight mass spectrometry (GC × GC-TOFMS), and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). This review focuses on characterizing hydrocarbon, oxygen-containing, nitrogen-containing, sulfur-containing, and halogen-containing chemicals in various CDLs with these three mass spectrometry techniques. Small molecular (< 500 u), volatile and semi-volatile, and less polar chemicals in CDLs have been identified with GC/MS and GC × GC-TOFMS. By equipped with two-dimensional GC, GC × GC-TOFMS can achieve a clearly chromatographic separation of complex chemicals in CDLs without prior fractionation, and thus can overcome the disadvantages of co-elution and serious peak overlap in GC/MS analysis, providing much more compositional information. With ultrahigh resolving power and mass accuracy, FT-ICR MS reveals a huge number of compositionally distinct compounds assigned to various chemical classes in CDLs. It shows excellent performance in resolving and characterizing higher-molecular, less volatile, and polar chemicals that cannot be detected by GC/MS and GC × GC-TOFMS. The application of GC × GC-TOFMS and FT-ICR MS to chemical characterization of CDLs is not as prevalent as that of petroleum and largely remains to be developed in many respects. © 2016 Wiley Periodicals, Inc. Mass Spec Rev 36:543-579, 2017.

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Section: Nitrogen-containing Chemicalsmentioning

confidence: 88%

Application of mass spectrometry in the characterization of chemicals in coal‐derived liquids

Liu

Fan

Wei

et al. 2016

Mass Spectrometry Reviews

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“…As the GC technique is a separation technique but not an identification method, the chromatography column must be coupled to a specific detector. The most common detectors are: -Flame Ionization Detector (FID) (Adam et al, 2008;ASTM D6730, 2007;Johansen et al, 1983;Vendeuvre et al, 2005), -Sulfur or Nitrogen Chemiluminescence Detector (SCD/ NCD) (Adam et al, 2009;Dzidic et al, 1988;López García et al, 2002Revellin et al, 2005;Tuan et al, 1995), -Atomic Emission Detector (AED) (Andersson and Sielex, 1996;Depauw and Froment, 1997), -mass spectrometer (Bouyssiere et al, 2004;López García et al, 2002;Teng and Williams, 1994). GC techniques have a high separation efficient, equivalent to 2.5 10 5 theoretical plates, which allows them to identify up to 200 compounds in a mixture (Mondello et al, 2002).…”

Section: Analytical Characterizationmentioning

confidence: 99%

A Review of Kinetic Modeling Methodologies for Complex Processes

Oliveira

Hudebine

Denis

et al. 2016

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

125

113

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-In this paper, kinetic modeling techniques for complex chemical processes are reviewed. After a brief historical overview of chemical kinetics, an overview is given of the theoretical background of kinetic modeling of elementary steps and of multistep reactions. Classic lumping techniques are introduced and analyzed. Two examples of lumped kinetic models (atmospheric gasoil hydrotreating and residue hydroprocessing) developed at IFP Energies nouvelles (IFPEN) are presented. The largest part of this review describes advanced kinetic modeling strategies, in which the molecular detail is retained, i.e. the reactions are represented between molecules or even subdivided into elementary steps. To be able to retain this molecular level throughout the kinetic model and the reactor simulations, several hurdles have to be cleared first: (i) the feedstock needs to be described in terms of molecules, (ii) large reaction networks need to be automatically generated, and (iii) a large number of rate equations with their rate parameters need to be derived. For these three obstacles, molecular reconstruction techniques, deterministic or stochastic network generation programs, and single-event micro-kinetics and/or linear free energy relationships have been applied at IFPEN, as illustrated by several examples of kinetic models for industrial refining processes.Résumé -Une revue de méthodes de modélisation cinétique pour des procédés complexesDans cet article, les techniques de modélisation cinétique des processus chimiques complexes sont examinées. Après un bref aperçu historique de la cinétique chimique, un aperçu des bases théoriques de la modélisation cinétique d'étapes élémentaires et de réactions globales est présenté. Les techniques classiques de regroupement (lumping) sont ensuite présentées et analysées. Deux exemples de modèles cinétiques regroupés (pour l'hydrotraitement de gazole atmosphérique et pour l'hydrotraitement de résidus) développés à IFP Energies nouvelles (IFPEN) sont présentés. La plus grande partie de cette revue décrit des stratégies avancées de modélisation cinétique, dans lesquelles le détail moléculaire est retenu : les réactions entre les molécules sont représentées ou même subdivisées en étapes élémentaires. Pour être en mesure de conserver ce niveau moléculaire à la fois dans le modèle cinétique et dans les simulations de réacteurs, plusieurs obstacles doivent d'abord être éliminés : (i) la charge doit être décrite en termes de molécules, (ii) les grands réseaux réactionnels doivent être générés automatiquement et (iii) un grand nombre d'équations de vitesse avec leurs paramètres de vitesse doit être dérivé. Pour ces trois obstacles, des techniques de reconstruction moléculaire, des programmes de génération de réseaux déterministes ou stochastiques, et des modèles microcinétiques basés sur des événements constitutifs (single events) et/ou des

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“…To overcome the problems of having a low concentration of nitrogen compounds in diesel, it was vital perform a previous enrichment step. Several approaches have been proposed for the speciation of nitrogen in diesel, and a lot of methods for their isolation are reported in the literature [34,35,[49][50][51][52].However, these methods generally comprise a combination of several analytical steps and use different laborious techniques, such as liquid-liquid extraction [51,52], solid-phase extraction [49,50], ion-exchange chromatography [34,35], and others [53]to concentrate and isolate the nitrogen compounds in diesel. The liquid-liquid extraction methods are complex and may cause the significant loss particular types of nitrogen compounds, such as the more neutral species, due to their lower extraction selectivity.…”

Section: Considerations On Trace Analysis Of Nitrogen Compounds Imentioning

confidence: 99%

“…Indeed, owing to a higher resolution power and an enhanced sensitivity [35], comprehensive two-dimensional gas chromatography offers unsurpassed possibilities for the characterization of nitrogen compounds in diesel. Several studies have employed GC×GC for the analysis of nitrogen compounds using specific detectors [35,[50][51][52]. However, the use of one selective detector needs a preliminary and not exhaustive activity of assignment of the peaks on the basis on retention times of specific standard solutions or with the help of complementary analyses in the presence of mass spectrometer detector for analysis of the real sample.…”

Section: Detection and Quantification Of Carbazole In Diesel By Baµe/mentioning

confidence: 99%

Trace Analysis of Carbazole in Commercial Diesel by using Adsorption on Activated Biochar from Rice Husk Pyrolysis

Maciel¹,

Lazzari²,

Bjerk³

et al. 2017

Engineering Journal

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Comprehensive two-dimensional gas chromatography for basic and neutral nitrogen speciation in middle distillates

Cited by 70 publications

References 25 publications

Application of mass spectrometry in the characterization of chemicals in coal‐derived liquids

Application of mass spectrometry in the characterization of chemicals in coal‐derived liquids

A Review of Kinetic Modeling Methodologies for Complex Processes

Trace Analysis of Carbazole in Commercial Diesel by using Adsorption on Activated Biochar from Rice Husk Pyrolysis

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