Correlation among Petroleomics Data Obtained with High-Resolution Mass Spectrometry and Elemental and NMR Analyses of Maltene Fractions of Atmospheric Pressure Residues

In this study, maltenes of atmospheric pressure residue oils were fractionated into five fractions and the fractions were examined by elemental analysis, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), and ¹H nuclear magnetic resonance (NMR) spectroscopy. The obtained data were compared to examine the correlations among the data. The correlation coefficients (R²) were 0.88 and 0.89 respectively between the N and S contents determined by elemental analysis and summed relative abundances of N and S containing compounds observed by FT-ICR MS. Especially, correlation between S content and summed relative abundances of S containing compounds was observed. Further, correlation between %¹H_non-aro determined from NMR data and %C_non-aro obtained from FT-ICR MS data was observed. %¹H_non-aro was calculated from the relative summed area of peaks in the non-aromatic region (0.5-4.5 ppm) of the NMR spectra. %C_non-aro values were calculated from double bond equivalence values by assuming linear polyaromatic hydrocarbon structure as the basis for the conversion. The correlation further suggests that FT-ICR MS data can be used to estimate the aromaticity of samples. Overall, the results suggest that the FT-ICR MS data can be used as a quantitative interpretation of samples. However, it is important to note that the quantitative interpretation described in this study is limited to samples having similar mass (or boiling point) distribution and maltene fractions of heavy oils.