Chemistry Department, Faculty of Sciences, KN Toosi University of Technology, Tehran, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:357-63. doi: 10.1016/j.saa.2013.06.054. Epub 2013 Jun 26.
A new multicomponent analysis method, based on principal component analysis-multivariate adaptive regression splines (PC-MARS) is proposed for the determination of dialkyltin compounds. In Tween-20 micellar media, dimethyl and dibutyltin react with morin to give fluorescent complexes with the maximum emission peaks at 527 and 520nm, respectively. The spectrofluorimetric matrix data, before building the MARS models, were subjected to principal component analysis and decomposed to PC scores as starting points for the MARS algorithm. The algorithm classifies the calibration data into several groups, in each a regression line or hyperplane is fitted. Performances of the proposed methods were tested in term of root mean square errors of prediction (RMSEP), using synthetic solutions. The results show the strong potential of PC-MARS, as a multivariate calibration method, to be applied to spectral data for multicomponent determinations. The effect of different experimental parameters on the performance of the method were studied and discussed. The prediction capability of the proposed method compared with GC-MS method for determination of dimethyltin and/or dibutyltin.
提出了一种新的多组分分析方法,基于主成分分析-多元自适应回归样条(PC-MARS),用于测定二烷基锡化合物。在吐温-20 胶束介质中,二甲基和二丁基锡与棓酸反应,分别生成最大发射峰在 527nm 和 520nm 处的荧光配合物。在构建 MARS 模型之前,对荧光光谱矩阵数据进行主成分分析,并将其分解为 PC 得分,作为 MARS 算法的起点。该算法将校准数据分类为几个组,在每个组中拟合回归线或超平面。使用合成溶液,以预测均方根误差(RMSEP)为指标,对所提出的方法的性能进行了测试。结果表明,PC-MARS 作为一种多元校准方法,具有很强的潜力可应用于光谱数据进行多组分测定。研究并讨论了不同实验参数对该方法性能的影响。与 GC-MS 方法相比,该方法对二甲基锡和/或二丁基锡的测定能力。