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.