【摘 要】
：
根据定量构效关系( QSPR)原理,研究自燃点(AIT)与其分子结构间的内在定量关系.以265种有机化合物作为样本集,随机选择238种作为训练集,27种作为测试集,用遗传算法(GA)进行变
【机 构】
：
化学品安全控制国家重点实验室,南京理工大学化工学院安全工程系
【基金项目】
：
化学品安全控制国家重点实验室对外开放研究基金;
论文部分内容阅读
根据定量构效关系( QSPR)原理,研究自燃点(AIT)与其分子结构间的内在定量关系.以265种有机化合物作为样本集,随机选择238种作为训练集,27种作为测试集,用遗传算法(GA)进行变量选择,分别建立多元线性回归( MLR)模型和支持向量机(SVM)模型研究有机物的自燃点与其分子结构间的关系.通过分析,发现造成模型预测效果不佳的原因是试验数据本身存在问题.通过对2个模型的比较,结果为GA-SVM模型明显优于GA-MLR模型,说明自燃点与其分子结构间具有很强的非线性关系.
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