2d quantitative structure-property relationship study of mycotoxins by multiple linear regression and support vector machine二维定量组织性能的关系研究真菌毒素的多元线性回归和支持向量机.pdfVIP

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2d quantitative structure-property relationship study of mycotoxins by multiple linear regression and support vector machine二维定量组织性能的关系研究真菌毒素的多元线性回归和支持向量机.pdf

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2d quantitative structure-property relationship study of mycotoxins by multiple linear regression and support vector machine二维定量组织性能的关系研究真菌毒素的多元线性回归和支持向量机

Int. J. Mol. Sci. 2010, 11, 3052-3068; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article 2D Quantitative Structure-Property Relationship Study of Mycotoxins by Multiple Linear Regression and Support Vector Machine Roya Khosrokhavar 1, Jahan Bakhsh Ghasemi 2,* and Fereshteh Shiri 3 1 Food and Drug Laboratory Research Center, MOH ME, Tehran, Iran; E-Mail: khosrokhavar_r@ 2 Department of Chemistry, Faculty of Sciences, K.N., Toosi University of Technology, Tehran 16617, Iran 3 Faculty of Chemistry, Razi University, Kermanshah, Iran; E-Mail: fereshteh.shiri@ * Author to whom correspondence should be addressed; E-Mail: Jahan.ghasemi@; Tel.: +98-21-228-502-66; Fax: +98-21-228-536-50. Received: 6 July 2010; in revised form: 15 August 2010 / Accepted: 16 August 2010 / Published: 31 August 2010 Abstract: In the present work, support vector machines (SVMs) and multiple linear regression (MLR) techniques were used for quantitative structure鈥損roperty relationship (QSPR) studies of retention time (t ) in standardized liquid chromatography鈥揢V鈥搈ass R spectrometry of 67 mycotoxins (aflatoxins, trichothecenes, roquefortines and ochratoxins) based on molecular descriptors calculated from the optimized 3D structures. By applying missing value, zero and multicollinearity tests with a cutoff value of 0