Discovery of mass spectral characteristics and automatic identification of wax esters from gas chromatography mass spectrometry data.
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.
Zhang
Liang-xiao
LX
College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.
Yun
Yi-feng
YF
Liang
Yi-zeng
YZ
Cao
Dong-sheng
DS
D003198:Computer Simulation; D057225:Data Mining; D016208:Databases, Factual; D004537:Eicosanoic Acids / Q000737:chemistry; D004952:Esters / Q000737:chemistry*; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D007848:Laurates / Q000737:chemistry; D014885:Waxes / Q000737:chemistry*
D004537:Eicosanoic Acids; D004952:Esters; D007848:Laurates; D014885:Waxes