Application of Clustering Methods for Interpretation of Petroleum Spectra from Negative-Mode ESI FT-ICR MS

Bulletin of the Korean chemical society

Jae Won Lee¹  Injoon Yeo¹  Sunghwan Kim¹ 

关键词: Petroleomics;    FT-ICR MS;    Clustering analysis;    ESI;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

This study was performed to develop analytical methods to better understand the properties and reactivity of petroleum, which is a highly complex organic mixture, using high-resolution mass spectrometry and statistical analysis. Ten crude oil samples were analyzed using negative-mode electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). Clustering methods, including principle component analysis (PCA), hierarchical clustering analysis (HCA), and k-means clustering, were used to comparatively interpret the spectra. All the methods were consistent and showed that oxygen and sulfur-containing heteroatom species played important roles in clustering samples or peaks. The oxygen-containing samples had higher acidity than the other samples, and the clustering results were linked to properties of the crude oils. This study demonstrated that clustering methods provide a simple and effective way to interpret complex petroleomic data.

【 授权许可】

Unknown