【摘要】 建立了脂肪酸酯类化合物的分子结构矩阵,以结构矩阵行列向量的1-范数为独立参变量,通过回归方法建立数学模型,预测了89种脂肪酸酯类化合物的色谱保留指数.研究结果表明,模型参数物理意义明确,计算容易,方法可靠实用,便于推广.预测值与实验值吻合良好,LOO方法交叉验证和随机抽样预测结果表明,模型具有良好的稳定性和较强的预测能力.更多还原

【Abstract】 In this paper,the molecular structure matrix of the fatty acid ester compounds was constructed.According to 1- norm of row vector and column vector of the molecular structure matrix using as separate parameter,the mathematical model was constructed by regression method.The chromatographic retention index of 89 fatty acid ester compounds was predicted.The results showed that the parameters used to model have the advantages that physical meaning is clear,calculating is easier,and method is reliable,practical,and convenient.The model was tested by LOO cross validation and random sampling prediction,the results showed that the mathematical model has good stability and strong prediction ability.更多还原