Sun Jian-Qi, Wu Hai-Long, Mo Cui-Yun, Lu Jian-Zhong, Cui Hui, Yu Ru-Qin
The State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China.
Se Pu. 2002 Sep;20(5):385-9.
Alternating trilinear decomposition (ATLD) algorithm is a promising method for second-order calibration, which is based on an alternating least-squares principle to overcome some shortcomings of the traditional parallel factor analysis (PARAFAC) algorithms, such as the sensitivity to the estimated component numbers and slow convergence. It utilizes an iterative procedure involving Moore-Penrose generalized inverse computations based on singular value decomposition and can be applied to the simultaneous determination of several organic components even in the presence of unknown interfering components. The overlapped chromatogram and spectra system of dihydroxybenzenes were resolved by ATLD combined with reversed-phase high performance liquid chromatography (RP-HPLC)/ diode array detection (DAD). The elution time was set from 1.086 min to 1.399 min with an interval of 1/150 min and the ultraviolet wavelength from 268 nm to 298 nm with an interval of 1 nm. The resolved results were in agreement with the actual results excellently. Catechol (CAT), resorcinol (RES) and hydroquinone (HYD) in aqueous solution were determined simultaneously, whose recoveries were (100.1 +/- 1.0)%, (99.4 +/- 1.4)% and (100.5 +/- 1.7)%, respectively. The results showed this experiment can be easily performed without resorting to time-consuming and complicated procedures and quantified accurately. It successfully solved the resolving problem caused by chromatogram and spectra overlapping in the presence of interfering components. It also revealed the ATLD algorithm can be efficiently applied to solve the second-order calibration problem in HPLC-DAD.
交替三线性分解（ATLD）算法是一种很有前途的二阶校正方法，它基于交替最小二乘法原理，克服了传统平行因子分析（PARAFAC）算法的一些缺点，如对估计组分数的敏感性和收敛速度慢等问题。该算法利用了基于奇异值分解的涉及摩尔-彭罗斯广义逆计算的迭代过程，即使在存在未知干扰成分的情况下，也可用于同时测定多种有机成分。采用ATLD结合反相高效液相色谱（RP-HPLC）/二极管阵列检测（DAD）对二羟基苯的重叠色谱图和光谱系统进行了解析。洗脱时间设定为1.086分钟至1.399分钟，间隔为1/150分钟，紫外波长设定为268纳米至298纳米，间隔为1纳米。解析结果与实际结果非常吻合。同时测定了水溶液中的邻苯二酚（CAT）、间苯二酚（RES）和对苯二酚（HYD），其回收率分别为（100.1±1.0）%、（99.4±1.4）%和（100.5±1.7）%。结果表明，该实验无需采用耗时且复杂的程序即可轻松进行，并且能够进行准确的定量分析。它成功解决了在存在干扰成分时由色谱图和光谱重叠引起的解析问题。这也表明ATLD算法可有效地应用于解决HPLC-DAD中的二阶校正问题。
