Doping Control Laboratory of Athens, Olympic Athletic Center of Athens Spyros Louis, 15123 Maroussi, Greece.
J Chromatogr A. 2009 Nov 20;1216(47):8404-20. doi: 10.1016/j.chroma.2009.09.066. Epub 2009 Oct 2.
A quantitative structure-retention relationship (QSRR) study has been performed to correlate relative retention times (RRTs) of trimethylsilylated (TMS) anabolic androgenic steroids (AAS) with their molecular characteristics, encoded by the respective descriptors, for the prediction of RRTs of novel molecules, using gas chromatography time-of-flight mass spectrometry (GC-TOF-MS). The elucidation of similarities and dissimilarities among the data structures was carried out using principal component analysis (PCA). Successful models were established using multiple linear regression (MLR) and partial least squares (PLS) techniques as a function of topological, three-dimensional (3D) and physicochemical descriptors. The models are useful for the estimation of RRTs of designer steroids for which no analytical data is available.
进行了定量结构-保留关系（QSRR）研究，以将三甲基硅烷化（TMS）合成代谢雄性类固醇（AAS）的相对保留时间（RRT）与其分子特征相关联，这些特征由各自的描述符编码，用于使用气相色谱飞行时间质谱法（GC-TOF-MS）预测新分子的 RRT。使用主成分分析（PCA）阐明数据结构之间的相似性和差异性。成功的模型是使用多元线性回归（MLR）和偏最小二乘（PLS）技术建立的，作为拓扑、三维（3D）和物理化学描述符的函数。这些模型可用于估计尚无分析数据的设计类固醇的 RRT。
