Petroleomics FT-ICR MS Data Processing Methods for Inter-Basin Discrimination of Lacustrine Oils From Two Brazilian...

Nonvolatile and polar fractions, largely composed of NSO heteroatom-containing compounds, play a key role in petroleum characterization by providing insights into organic geochemical parameters, such as thermal maturity and depositional environment, as well as physicochemical properties, including acidity and basicity. Electrospray ionization in the negative ion mode coupled with Fourier transform ion cyclotron resonance mass spectrometry (ESI(-) FT-ICR MS) applied to undisturbed whole oil samples has been established as a gold-standard technique for oil characterization, owing to its ability to directly ionize a broad range of polar compounds. However, the large volume and complexity of the resulting data pose significant challenges for data preprocessing, analysis, and visualization. In this study, we compared two distinct data preprocessing methodologies and show them to provide deeper insight into their application in FT-ICR MS petroleomics for inter-basin discrimination. We used lacustrine oils from two Brazilian Pre-salt basins as a case study.