【摘 要】
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The Abraham solvation parameter model is a widely used linear solvation energy relationship (LSERs) model, which was developed to theoretically predict the solubility property of a solute in a station
【机 构】
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Australian Centre for Research on Separation Science, School of Chemistry, Monash University, Wellin
【出 处】
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第2届大连国际色谱学术报告会、第37届国际高效液相色谱及相关技术会议、第18届全国色谱学术报告会
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The Abraham solvation parameter model is a widely used linear solvation energy relationship (LSERs) model, which was developed to theoretically predict the solubility property of a solute in a stationary phase (eq.1) [1] logSP =c1 + r1R2 + s1π2H +a1 Σα2H +b1Σβ2H + l1logL16 (1) In this work, stepwise regression and GA-PLS are firstly utilized to select the quantum chemical descriptors (QCDs), from 86 original variables and C 862 ratio variables.Then, MLR and PLS are further employed to model 23 stationary phases.The R-squared results are respectively 0.983, 0.801, 0.965, 0.770 and 0.983 (MLR), and 0.959, 0.750, 0.933, 0.654 and 0.971 (PLS) for the five parameters a1, c1, l1, r1 and s 1.Finally, the non-linear strategy, support vector regression (SVR) [2] is further employed to model the relationships (eq.2).
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