Characterization of Differential Markers among Crude Oil Samples Using UPLC-QE-MS/MS and Multivariate Statistical Analysis

Abstract

In this study, we utilized ultra-high-performance liquid chromatography–Q Exactive plus Orbitrap mass spectrometry (to analyze the compounds in crude oil samples from two different reservoirs and proposed a novel analytical approach. The new method encompasses three-dimensional visualization of mass spectrometry (MS) data, various multivariate statistical analyses, and a combination of multivariate statistical and conventional analytical methods. The results revealed that the differential markers of the two groups of crude oil samples were primarily concentrated in N1, N1O1, and N1O1S1 compounds, with four-ring alkaline nitrogen-containing compounds such as benzacridines and highly condensed alkaline nitrogen-containing compounds serving as the best differential markers for distinguishing the two groups of crude oil samples. Furthermore, we discussed the application value of this method in petroleum-contaminated groundwater. This method demonstrates the potential and application value of multivariate statistical methods in the analysis of high-resolution MS data of crude oil.