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Petroleomics by Direct Analysis in Real Time-Mass Spectrometry
Wanderson Romão1,2, Lilian V Tose3, Boniek G Vaz4
1Laboratório de Petroleômica e Forense, Departamento de Química, Universidade Federal do Espírito Santo, 29075-910, Vitória, ES, Brazil. wandersonromao@gmail.com.
Journal of the American Society for Mass Spectrometry
|October 4, 2015
Summary
Direct analysis in real time mass spectrometry (DART-MS) was optimized for crude oil analysis. This method successfully identified nitrogen, oxygen, and sulfur-containing compounds, oxidized hydrocarbons, and porphyrins in various samples.
Area of Science:
- Analytical Chemistry
- Mass Spectrometry
- Petroleum Chemistry
Background:
- Ambient ionization techniques are underexplored for crude oil analysis using mass spectrometry (MS).
- Direct Analysis in Real Time (DART) offers a rapid method for analyzing complex samples.
- Characterizing crude oil composition is crucial for refining and environmental monitoring.
Purpose of the Study:
- To explore the application of DART-MS for the analysis of crude oil and its fractions.
- To optimize DART ionization parameters for crude oil analysis.
- To identify and characterize specific compound classes in crude oil and related samples.
Main Methods:
- Coupling Direct Analysis in Real Time (DART) in positive-ion mode with a linear quadrupole ion trap Orbitrap mass spectrometer (LTQ Orbitrap).
- Optimization of DART ionization parameters, including temperature, carrier gas, and sample concentration, using paper as a substrate.
- Analysis of crude oil, paraffin samples, and porphyrin standards.
- Structure elucidation using collision-induced dissociation (CID) experiments.
Main Results:
- Optimized DART-MS conditions were established: paper substrate, 400°C, helium carrier gas, and sample concentration ≥6 mg mL⁻¹.
- DART(+)-Orbitrap mass spectra successfully detected N-, NO-, and O-containing compounds in crude oils.
- Oxidized hydrocarbon species (Ox classes, x=1-4) were identified in paraffin samples, with structures confirmed by CID.
- Porphyrin standards were identified as [M + H]+ ions, with molecular formulas confirmed by CID.
Conclusions:
- DART(+)-MS is a viable and effective technique for the rapid analysis of crude oil and its components.
- The optimized method allows for the identification of heteroatomic compounds and oxidized hydrocarbons.
- DART-MS coupled with Orbitrap provides structural information crucial for understanding complex hydrocarbon mixtures.
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