| 多氯联苯色谱保留指数QSPR建模的研究 |
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| 引用本文： | 张运陶,张文军.多氯联苯色谱保留指数QSPR建模的研究[J].计算机与应用化学,2009,26(5). |
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| 作者姓名： | 张运陶 张文军 |
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| 作者单位： | 西华师范大学应用化学研究所,四川,南充,637002 |
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| 摘 要： | 以E-Dragon软件计算的拓扑指数和连接性指数作为变量,随机将209种多氯联苯化合物(PCBs)样本数据划分为训练集、验证集和预测集,采用微粒群-v-支持向量机(PSO-v-SVM)对其色谱保留指数建立QSPR模型,选定的最佳模型入选变量仅5个,对训练集、验证集和预测集计算结果的R2分别为0.999、0.998和0.999,预测的准确性很高.本文选定的模型较文献16-19]的计算结果好,预测结果更可靠.
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| 关 键 词： | 多氯联苯 色谱保留指数 E-Dragon软件 微粒群 v-支持向量机 训练集、验证集和预测集 |
QSPR study of the chromatographic retention time(RRT) of polychlorinated biphenyls(PCBs) |
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| Zhang Yuntao,Zhang WenJun.QSPR study of the chromatographic retention time(RRT) of polychlorinated biphenyls(PCBs)[J].Computers and Applied Chemistry,2009,26(5). |
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| Authors: | Zhang Yuntao Zhang WenJun |
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| Affiliation: | Institute of Applied Chemistry;China West Normal University;Nanchong;637002;Sichuan;China |
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| Abstract: | Chose the topology index and connectivity index calculated by E-Dragon software as variables,and divided 209 PCBs compounds (PCBs) into training set,validation set and prediction set randomly.The PSO-v-SVM method was adopted to establish a QSPR model of the retention of PCBs.There were only five variables in the best model,and the(R~2) of the computation results for training, validation and prediction set is 0.999,0.998 and 0.999 respectively,which shows very high accuracy for the forecast set.In this paper... |
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