Predicting cis/trans structure of alkene based on infrared spectra.


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.

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@article{Zhang2007PredictingCS, title={Predicting cis/trans structure of alkene based on infrared spectra.}, author={Yuxi Zhang and Qing Xiong and Gang Yang and Menglong Li and Paweł Stankiewicz}, journal={Analytical sciences : the international journal of the Japan Society for Analytical Chemistry}, year={2007}, volume={23 7}, pages={911-5} }