Polycyclic aromatic structure distributions by high-resolution mass spectrometry

Chasey, Kent L.; Aczel, T.

doi:10.1021/ef00027a006

Cited by 22 publications

(13 citation statements)

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“…Note that a DBE difference of three, e.g., the difference between DBE 6 and 9 in Figure 6, can be indicative of an aromatic ring. Compounds with benzothiophene ( Figure 6a) and dibenzothiophene ( Figure 6b) structures have been previously reported in petroleum fractions [26,27]. Rudzinski and Rai [28] studied sulfur heterocycles by MS/MS and confirmed the existence of benzothiophene and dibenzothiophene in crude oil.…”

Section: Apci and Appi Data And The Importance Of Charge-transfer Reasupporting

confidence: 53%

Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene

Kim

2010

J. Am. Soc. Mass Spectrom.

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Positive-ion atmospheric pressure chemical ionization (APCI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) analyses of petroleum sample were performed with higher sensitivity by switching the solvent composition from toluene and methanol or acetonitrile to a one-component system consisting only of toluene. In solvent blends, molecular ions were more abundant than were protonated ions with increasing percentages of toluene. In 100% toluene, the double-bond equivalence (DBE) distributions of molecular ions obtained by APCI MS for each compound class were very similar to those obtained in dopant assisted atmospheric pressure photo ionization (APPI) MS analyses. Therefore, it was concluded that charge-transfer reaction, which is important in toluene-doped APPI processes, also plays a major role in positive-ion APCI. In the DBE distributions of S(1), S(2), and SO heteroatom classes, a larger enhancement in the relative abundance of molecular ions at fairly specific DBE values was observed as the solvent was progressively switched to toluene. This enhanced abundance of molecular ions was likely dependent on molecular structure.

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Section: Apci and Appi Data And The Importance Of Charge-transfer Reasupporting

confidence: 53%

Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene

Kim

2010

J. Am. Soc. Mass Spectrom.

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“…23,24 A powerful analytical method that permits the acquisition of a considerable amount of information about the chemical nature of the heavier petroleum fractions, where the usefulness of chromatographic approaches is limited, is high resolution mass spectrometry (HRMS). [25][26][27][28][29][30][31][32] The method cannot provide information about isomers, without coupling to a chromatographic separation system, but it can separate compounds with the same nominal mass but different chemical formulas (isobars). Separation of overlapping isobaric species of the same nominal mass (but different exact mass) is achieved by operating the mass spectrometer under high resolving power conditions.…”

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confidence: 99%

Exhaustive determination of hydrocarbon compound type distributions by high resolution mass spectrometry

Roussis

1999

Rapid Commun. Mass Spectrom.

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The need to obtain detailed chemical information about heavy petroleum fractions, where the usefulness of chromatographic separation techniques is limited, has been addressed by using high resolution mass spectrometry (HRMS). A magnetic sector mass spectrometer was used for the experiments. The instrument meets the mass and dynamic range criteria for the analysis of compounds in complex hydrocarbon fractions, but not the resolving power needs for the separation of overlapping mass doublets. A simple and fast method has been developed that permits the calculation of the relative amounts of the ion species in overlapping mass doublets by consideration of the unresolved peak abundance and the difference between the theoretical and measured masses. The exhaustive determination of hydrocarbon compound type distributions is achieved by the sequential comparison of the theoretical masses of compounds with a given formula against those measured in the mass spectrum.

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“…They can be used to provide hydrocarbon class distributions over several BP fractions (Boduszynski, 1988) or by carbon number (Bouquet and Brument, 1990;Chasey and Aczel, 1991). One of such GC-FIMS methods for a detailed hydrocarbon-type characterization of diesel fuels has been developed and extensively used at the National Centre for Upgrading Technology (NCUT) (Briker et al, 2001a(Briker et al, , 2001b.…”

Section: Introductionmentioning

confidence: 99%

Data Reconciliation Among PIONA, GC-FIMS, and SimDis Measurements for Petroleum Fractions

Ha¹,

Ring

Liu

2008

Petroleum Science and Technology

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PIONA (paraffin, isoparaffin, olefin, naphthene, aromatic) is a widely used characterization method for petroleum fractions boiling below 200 ı C, while a gas chromatography-field ionization mass spectrometry (GC-FIMS) characterization method developed at the National Centre for Upgrading Technology (NCUT) provides a reliable hydrocarbon type distribution by carbon number (#C) for middle distillates boiling between 200 ı C-360 ı C. This article proposes an integrated approach to combine the results from both PIONA and GC-FIMS measurements, resulting in detailed hydrocarbon-type distribution between the initial and end boiling points of the middle distillate. Furthermore, summing up the mass in each boiling point (BP) interval (e.g., 10 ı C) generates an equivalent simulated distillation (SimDis) curve that needs to be reconciled with the SimDis measured by the ASTM D2887 method. This article also discusses a simple data reconciliation approach that allowed us to use the three separate pieces of information (PIONA, GC-FIMS, and SimDis) as an internally consistent basis for the derivation of molecular representation of materials characterized in such a way.

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Polycyclic aromatic structure distributions by high-resolution mass spectrometry

Cited by 22 publications

References 0 publications

Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene

Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene

Exhaustive determination of hydrocarbon compound type distributions by high resolution mass spectrometry

Data Reconciliation Among PIONA, GC-FIMS, and SimDis Measurements for Petroleum Fractions

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