德州学院学报
德州學院學報
덕주학원학보
Journal of Dezhou University
2015年
4期
61-66
,共6页
结构矩阵%脂肪酸酯%QSRR%色谱保留指粒
結構矩陣%脂肪痠酯%QSRR%色譜保留指粒
결구구진%지방산지%QSRR%색보보류지립
structure matrix%fatty acid ester%QSRR%chromatographic retention index
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。
建立瞭脂肪痠酯類化閤物的分子結構矩陣,以結構矩陣行列嚮量的1-範數為獨立參變量,通過迴歸方法建立數學模型,預測瞭89種脂肪痠酯類化閤物的色譜保留指數。研究結果錶明,模型參數物理意義明確,計算容易,方法可靠實用,便于推廣。預測值與實驗值吻閤良好,LOO 方法交扠驗證和隨機抽樣預測結果錶明,模型具有良好的穩定性和較彊的預測能力。
건립료지방산지류화합물적분자결구구진,이결구구진행렬향량적1-범수위독립삼변량,통과회귀방법건립수학모형,예측료89충지방산지류화합물적색보보류지수。연구결과표명,모형삼수물리의의명학,계산용역,방법가고실용,편우추엄。예측치여실험치문합량호,LOO 방법교차험증화수궤추양예측결과표명,모형구유량호적은정성화교강적예측능력。
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.
