Analytical Sciences

Abstract − Analytical Sciences, 23(7), 911 (2007).

Predicting cis/trans Structure of Alkene Based on Infrared Spectra
Yuxi ZHANG, Qing XIONG, Gang YANG, Menglong LI, and Jing ZHANG
College of Chemistry, Sichuan University, Chengdu, Sichuan 610064, P. R. China
The application of chemometrics to analyze the information of the cis/trans structure of alkenes in infrared spectra (IR) is introduced. For data from the OMNIC IR spectral database, two feature selection methods, Fisher ratios and genetic algorithm-partial least squares (GA-PLS), and two classification methods, support vector machine (SVM) and probabilistic neural network (PNN), have been used to obtain optimization classifiers. At last, some spectra from other IR databases are used to evaluate the optimization classifiers. It has been demonstrated that both the SVM and PNN optimization classifiers could give preferable predictive results about the cis and trans structures of alkene.