کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1211559 | 1493771 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantitative structure–property relationships for pesticides in biopartitioning micellar chromatography
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The retention factor (log k) in the biopartitioning micellar chromatography (BMC) of 79 heterogeneous pesticides was studied by quantitative structure–property relationships (QSPR) method. Heuristic method (HM) and support vector machine (SVM) method were used to build linear and nonlinear models, respectively. Compared the results of these two methods, those obtained by the SVM model are much better. For the test set, a predictive correlation coefficient (R) of 0.9755 and root-mean-square (RMS) error of 0.1403 were obtained. The proposed QSPR models, both by HM and SVM, contain the same descriptors that agree with the classical Abraham parameters of well-known linear solvation energy relationships (LSER).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Chromatography A - Volume 1113, Issues 1–2, 28 April 2006, Pages 140–147
Journal: Journal of Chromatography A - Volume 1113, Issues 1–2, 28 April 2006, Pages 140–147
نویسندگان
Weiping Ma, Feng Luan, Haixia Zhang, Xiaoyun Zhang, Mancang Liu, Zhide Hu, Botao Fan,