Automatic integration method for single and multiple peaks in the GC and GC-MS chromatograms of characteristic oil compounds

Abstract

In oil fingerprinting studies, hundreds of compound peaks (including saturated and aromatic hydrocarbons) need to be integrated for the identification and quantification of characteristic oil compounds. The speed and quality of integration are the key factors that influence both peak identification and quantification. This influence is observed not only because of the time-consuming nature of manual peak integration but also because different instrument operators may obtain different results due to different peak integration skills, especially for alkylated-PAHs, which need to be integrated into a series of peaks from one whole peak group. This study describes an automatic integration method developed for characteristic oil fingerprinting compounds, including the auto-recognition of single and multiple peaks, identification of bifurcated peaks, determination of the baseline and area integration for single peaks as well as multiple peaks and UCM (unresolved complex mixture) based on trapezoid summation theory. This method has been programmed and used in an oil data analysis and identification system in China. More importantly, this method has been applied since four years in a number of real-world oil spill case investigations and has been demonstrated to be accurate and efficient.