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[目的]建立茉莉酸氨基酸共轭物量子化学参数和正辛醇/水分配系数(logP)之间的定量结构-性质关系(QSPR),筛选出最优GFA模型,通过了显著性检验,模型具有良好的预测可靠性。[方法]采用主成分分析法和聚类分析法对化合物进行分类,然后选用偏最小二乘法(PLS)、多元线性回归(MLR)与遗传算法(GFA)建立模型。[结果]所建模型都通过了显著性检验,相关系数r2为0.846,交叉验证系数r2cv为0.792,表明模型都具有良好的预测可靠性。[结论]研究结果将对研究茉莉酸氨基酸共轭物对植物体内生物化学过程和代谢途径的作用机理及设计与合成茉莉酸类化合物的无公害绿色农药提供理论指导。
[Objective] The research aimed to establish the quantitative structure-property relationship (QSPR) between the quantitative chemical parameters of jasmonic acid amino acid conjugate and n-octanol / water partition coefficient (logP), select the optimal GFA model, pass the significance test, Good predictive reliability. [Methods] The compounds were classified by principal component analysis and cluster analysis, then PLS, MLR and GFA were selected to establish the model. [Result] All the models passed the significance test, the correlation coefficient r2 was 0.846 and the cross validation coefficient r2cv was 0.792, which showed that the models all had good predictive reliability. [Conclusion] The results of this study will provide theoretical guidance for studying the mechanism of action of jasmonic acid amino acid conjugates on the biochemical processes and metabolic pathways in plants and designing and designing pollution-free green pesticides for jasmonic acids.