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提出了基于分子相互作用力场(MIF)、应用偏最小二乘(PLS)与多区组偏最小二乘(MBPLS)分析相结合,建立并检验多氯代二苯并二噁英(PCDD)定量结构-色谱保留关系(QSRR)模型的研究方法。分别以表征van der Waals、氢键和疏水效应的C3、H和DRY探针,计算75种PCDD的分子相互作用力场,并与其气相色谱Kov偄ts保留指数进行PLS与MBPLS分析,建立了拟合与预测效果良好的QSRR模型。其中MBPLS模型相关系数r2为0.998;交叉验证的相关系数q2为0.994。采用投影变量重要性方法判断了各种效应在PCDD色谱保留中的贡献。结果表明:van der Waals作用的影响最大,其次为疏水效应,而氢键效应影响较小。
Based on the molecular interaction force field (MIF) and the combination of partial least squares (PLS) and multipartite partial least squares (MBPLS) analysis, a new method to establish and test polychlorinated dibenzodioxin (PCDD) Quantitative structure - chromatographic retention relationship (QSRR) model of research methods. The molecular interaction fields of 75 kinds of PCDDs were calculated with C3, H and DRY probes that characterize van der Waals, hydrogen bonding and hydrophobicity, respectively, and PLS and MBPLS analysis were performed with their gas chromatographic Kov 偄 ts retention indices. QSRR model with good prediction effect. Among them, the correlation coefficient r2 of MBPLS model is 0.998; the correlation coefficient of cross-validation is 0.994. The contribution of various effects in the retention of PCDD chromatography was judged using the importance of projection variables. The results show that the effect of van der Waals is the largest, followed by the hydrophobic effect, but the hydrogen bond effect is less affected.