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《Chinese Journal of Analytical Chemistry》 2006-S1
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Characterization of Carbonyl Compounds from Their Infrared Spectra Based on Support Vector Machines

Xie Wei, Li Guangming, Lu Minchun, Nie Fusheng, Li Menglong~ * (College of Chemistry, Sichuan University, Chengdu 610064)  
A recently actively used pattern recognition method, support vector machine(SVM) was introduced to build classifiers for a 4-level hierarchical classification structure of carbonyl compounds from their infrared spectra successfully. Results were compared favorably with those obtained by using artificial neural networks(ANNs) methods. The effects of the amides′ segmental spectra of characteristic frequency upon the identification of primary, secondary or tertiary substitute are discussed. The results testify that the N—H stretching absorption of amides contributes most to identification. Also, the quantitative foundation was provided for the establishment of infrared intelligent interpretation system.
【Fund】: 国家自然科学基金资助项目(No.29877016)
【CateGory Index】: O657.33
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