Peré-Trepat Emma, Lacorte Silvia, Tauler Romà
Department Analytical Chemistry, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.
J Chromatogr A. 2005 Nov 25;1096(1-2):111-22. doi: 10.1016/j.chroma.2005.04.089.
Multivariate curve resolution-alternating least squares (MCR-ALS) is shown to be a powerful tool to resolve coelution problems in liquid chromatograpy-mass spectrometry (LC-MS) in scan mode. This investigation was performed using two types of LC columns, one traditional LC column of 25 cm length with a slow gradient and a shorter LC column of 7.5 cm with a rapid gradient which allowed much faster analysis and save of reagents and solvents. Mixtures of multiple biocide compounds were simultaneously analyzed in standard mixtures and in environmental samples (sediment and wastewater samples) with little sample pretreatment. Using the more traditional LC 25 cm column, all biocide compounds were properly resolved by MCR-ALS and quantitatively analyzed with estimated errors always below 20%. When fast chromatography (LC column of 7.5 cm) was used, MCR-ALS resolution of the more strongly coeluted compounds was also achieved but limitations were found in their simultaneous quantitative determination, specially for environmental samples.
多元曲线分辨交替最小二乘法（MCR-ALS）被证明是解决扫描模式下液相色谱-质谱联用（LC-MS）中共洗脱问题的有力工具。本研究使用了两种类型的液相色谱柱，一种是25厘米长的传统液相色谱柱，梯度缓慢，另一种是7.5厘米长的较短液相色谱柱，梯度快速，这使得分析速度更快，试剂和溶剂用量减少。在几乎没有样品预处理的情况下，对标准混合物以及环境样品（沉积物和废水样品）中的多种杀菌剂化合物混合物进行了同时分析。使用更传统的25厘米液相色谱柱时，所有杀菌剂化合物都能通过MCR-ALS得到妥善分离，并进行定量分析，估计误差始终低于20%。当使用快速色谱法（7.5厘米的液相色谱柱）时，也实现了对共洗脱更强的化合物的MCR-ALS分离，但在同时进行定量测定时发现存在局限性，特别是对于环境样品。
