Evaluation of the effects of the simulated thermal evolution of a Type-I source rock on the distribution of basic nitrogen-containing compounds

[Display omitted] •FT-ICR MS analysis of crude oil in Brazilian lacustrine Type-I kerogen.•Petroleomics reveals changes in the distribution of basic compounds in HP products.•Propose new parameters to evaluate thermal maturity through FT-ICR MS.•Correlations between the DBE series of the N- and NO-c...

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Published in:Fuel (Guildford) 2019-10, Vol.254, p.115685, Article 115685
Main Authors: Covas, Taynara Rodrigues, Rocha, Ygor dos Santos, Spigolon, André Luiz Durante, Pereira, Rosana Cardoso Lopes, Valencia-Dávila, Jeferson A., Rangel, Mario Duncan, Vaz, Boniek Gontijo
Format: Article
Language:English
Subjects:
Atomic properties
Basic nitrogen-containing compounds
Bitumens
Condensates
Crude oil
Cyclotron resonance
Decarboxylation
Dehydration
Fourier transforms
FT-ICR MS
Hydrous pyrolysis
Ionization
Ions
Mass spectrometry
Mass spectroscopy
Maturity
Nitrogen
Parameters
Petroleomics
Polar compounds
Pyrolysis
Regression analysis
Sulfur
Thermal evolution
Thermal simulation
Tracking
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Summary:[Display omitted] •FT-ICR MS analysis of crude oil in Brazilian lacustrine Type-I kerogen.•Petroleomics reveals changes in the distribution of basic compounds in HP products.•Propose new parameters to evaluate thermal maturity through FT-ICR MS.•Correlations between the DBE series of the N- and NO-containing compounds.•Generate regressions that are a promising parameter for evaluating thermal maturity. Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) allows the molecular-level characterization of ultracomplex mixtures such as crude oil samples. By combining FT-ICR MS with electrospray ionization, a myriad of polar compounds can routinely be identified and assigned with unmatched mass resolution and accuracy. The profile of polar compounds containing NSO atoms can be used to track and evaluate important parameters of crude oil. Recently, using ESI FT-ICR MS in the negative mode (https://doi.org/10.1016/j.orggeochem.2017.10.004), we investigated changes in the profile of polar compounds as a function of thermal maturity. Sulfur-containing compounds are completely destroyed during maturation, and the relatively high content of O-containing compounds decreases via decarboxylation and dehydration. The number of double bond equivalents (DBE) increased, indicating the occurrence of aromatization and condensation. However, the carbon number distribution shifted to lower values as a function of thermal maturity. Six regressions based on changes in the contents of O2 compounds were proposed as maturity parameters. Here, by focusing on tracking and evaluating the impact of thermal maturity on basic polar compounds, a set of hydrous pyrolysis (HP) products was analyzed using an ESI(+) 7.2 T LTQ FT-ICR MS system. The samples at various stages of maturity consist of one immature bitumen (original sample), eleven expelled oil samples and eight residual bitumen samples. Determining the changes in the contents of N- and NO-containing compounds with maturity allows us to propose new parameters for assessing thermal maturity that cover the full window of oil generation.
ISSN:0016-2361
1873-7153
DOI:10.1016/j.fuel.2019.115685