Gao L, Ren S
Department of Chemistry Inner Mongolia University Inner Mongolia Huhehot 010021 China.
J Automat Chem. 1998;20(6):179-83. doi: 10.1155/S1463924698000224.
Simultaneous spectrophotometric determination of Mn, Zn and Co was studied by two methods, classical partial least-squares (PLS) and kernel partial least-squares (KPLS), with 2-(5-bromo-2- pyridylazo)-5-diethylaminephenol (5-Br-PADAP) and cetyl pyridinium bromide (CPB). Two programs, SPGRPLS and SPGRKPLS, were designed to perform the calculations. Eight error functions were calculated for deducing the number of factors. Data reductions were performed using principle component analysis. The KPLS method was applied for the rapid determination from a data matrix with many wavelengths and fewer numbers of samples. The relative standard errors of prediction (RSEP) for all components with KPLS and PLS methods were the same (0.0247). Experimental results showed both methods to be successful even where there was severe overlap of spectra.
采用经典偏最小二乘法（PLS）和核偏最小二乘法（KPLS）两种方法，以2-(5-溴-2-吡啶偶氮)-5-二乙氨基苯酚（5-Br-PADAP）和十六烷基溴化吡啶（CPB）同时分光光度法测定锰、锌和钴。设计了两个程序SPGRPLS和SPGRKPLS进行计算。计算了八个误差函数以推导因子数。使用主成分分析进行数据降维。KPLS方法用于从具有许多波长和较少样品数的数据矩阵中进行快速测定。KPLS和PLS方法对所有组分的预测相对标准误差（RSEP）相同（0.0247）。实验结果表明，即使在光谱严重重叠的情况下，两种方法也都是成功的。
