Zhang Xin, Marcé Rafael, Armengol Joan, Tauler Romà
IDAEA-CSIC, JordiGirona 18-26, Barcelona 08034, Spain.
Catalan Institute for Water Research (ICRA), Emili Grahit 101, 17003 Girona, Spain; Department of Ecology, University of Barcelona, Diagonal 645, 08028 Barcelona, Spain.
Chemosphere. 2014 Sep;111:120-8. doi: 10.1016/j.chemosphere.2014.03.009. Epub 2014 Apr 19.
Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method with the trilinearity constraint is proposed for the analysis of excitation-emission fluorescence data from Dissolved Organic Matter (DOM) in fresh water natural systems, and the results obtained are compared with those obtained with PARAFAC. The effects of different number of components and constraints on the stability of the proposed models are compared. MCR-ALS is shown to be an effective way to characterize and resolve DOM sources in natural fresh water systems from EEM data, with good correlation with experimentally measured DOM concentration values. MATLAB georeferenced mapping is used to illustrate the geographical distribution of resolved DOM contributions. MCR-ALS resolved EEM spectra are used to recognize the corresponding chemical groups assigned to possible DOM sources. Relationships between human activities and the environmental situation of the river system are discussed from these possible DOM sources.
提出了具有三线性约束的多元曲线分辨交替最小二乘法（MCR-ALS）用于分析淡水自然系统中溶解有机物（DOM）的激发-发射荧光数据，并将所得结果与平行因子分析（PARAFAC）所得结果进行比较。比较了不同组分数和约束条件对所提模型稳定性的影响。结果表明，MCR-ALS是从激发-发射矩阵（EEM）数据表征和解析自然淡水系统中DOM来源的有效方法，与实验测量的DOM浓度值具有良好的相关性。利用MATLAB地理参考映射来说明解析出的DOM贡献的地理分布。MCR-ALS解析的EEM光谱用于识别分配给可能的DOM来源的相应化学基团。从这些可能的DOM来源讨论了人类活动与河流系统环境状况之间的关系。
