Faculty of Chemistry, University of Belgrade, Belgrade, Serbia.
J Sep Sci. 2012 Oct;35(20):2693-8. doi: 10.1002/jssc.201200423. Epub 2012 Sep 20.
The chromatographic behavior of 31 newly synthesized polyoxygenated steroids was investigated by the means of reversed-phase planar chromatography. Retention data were correlated to molecular characteristics of the analytes with view to examine possible relationships by the means of multiple linear regression (MLR) and partial least square (PLS) regression. On the basis of comparison of the statistical parameters obtained for both MLR and PLS models, descriptors best describing the analyte behavior were selected. Statistically significant and physically meaningful structure-retention relationships were obtained. Calculated lipophilicity expressed as XlogP as well surface tension and Hansen hydrogen bonding was included in both MLR and PLS models.
通过反相平面色谱法研究了 31 种新合成的多氧化甾体的色谱行为。通过多元线性回归（MLR）和偏最小二乘（PLS）回归的方法，将保留数据与分析物的分子特征相关联，以检验可能的关系。基于对 MLR 和 PLS 模型获得的统计参数的比较，选择了最佳描述分析物行为的描述符。获得了具有统计学意义和物理意义的结构保留关系。计算的亲脂性表示为 XlogP 以及表面张力和 Hansen 氢键都包含在 MLR 和 PLS 模型中。
