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Discovery of mass spectral characteristics and automatic identification of wax esters from gas chromatography mass spectrometry data

2010; Elsevier BV; Volume: 1217; Issue: 23 Linguagem: Inglês

10.1016/j.chroma.2010.03.056

1873-3778

Liangxiao Zhang, Yifeng Yun, Yi‐Zeng Liang, Dongsheng Cao,

Advanced Chemical Sensor Technologies

The mass spectral characteristics of wax esters were systemically summarized and interpreted through data mining of their standard mass spectra taken from NIST standard mass spectral library. Combining with the rules of retention indices described in the previous study, an automatic system was subsequently developed to identify the structural information for wax esters from GC/MS data. After tested and illustrated by both simulated and real GC/MS data, the results indicate that this system could identify wax esters except the polyunsaturated ones and the mass spectral characteristics are useful and effective information for identification of wax esters.