在GUI的Determination of the number of components区块中应用SVD,我们可以获得如下图所示的视窗。 SVD分析 在左侧的Eigen Values一栏中列出的是奇异值。右上的图表示的同样是奇异值,但按照大小排列,右下图表示的是原数据矩阵奇异值分离后各个奇异值对应的特征向量,奇异值越大,代表其对应的特征向量,也就是其对应的纯净物数据
MCR-ALS GUI 2.0: new features and applica‑ tions. Chemometr Intell Lab Syst. 2015;140:1-12.Jaumot, J., de Juan, A., & Tauler, R. (2015). MCR-ALS GUI 2.0: New features and applications. Chemometrics and Intelligent Laboratory Systems, 140, 1-12. doi:10.1016/j.chemolab.2014....
在多次实验条件下，MCR-ALS算法通过ALS（迭代最小二乘法）优化和拟合色谱矩阵[公式]及光谱矩阵[公式]，需要预设纯净物的色谱和波谱初始值。不合理初始值可能导致拟合失败或误差过大。GUI提供算法初值和拟合限制选项，包括判定纯净物种数、初步估计、拟合限制和评估拟合结果。案例分析使用拉曼光谱单个数据矩阵...
An updated version of the graphical user-friendly interface related to the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) algorithm is presented. This GUI works under MATLAB® environment and includes recently published advances of this algorithm linked to the implementation of addi...
An important incorporation to the GUI is the inclusion of new options of model constraints, related to multiset/multi-way structures. Thus, multilinear models of high order (trilinear or quadrilinear) can be used to define the profiles of the original data set. As usual, this ...
The MCR-ALS model was developed via using MCR-ALS GUI 2.0 software with Matlab 2015a [27] freely accessible at http://www.mcrals.info; MCR-ALS calculations have been performed and obtained. 2.2. Chemicals and Reagents The supplied CNS pure standards of CHZ, CRZ, HAL, IMP, and PTN were...
The second-order EEFMs data processing involving PARAFAC analysis was performed in Matlab2011a environment using a MVC2_GUI [50], freely available online [54] under only non-negativity constraint in all three modes (the sample, excitation and emission modes) using direct trilinear decomposition for...
For performing MCR-ALS calculations, MCR-ALS GUI 2.0 software was used with Matlab 2015a [21]. The MCR-ALS algorithm is available at http://www.mcrals.info. 2.2. Chemicals and Reagents The standards used in this study including paracetamol (PAR), acetylsalicylic acid (ASA), ibuprofen (IPF...
Tauler, MCR-ALS GUI 2.0: new features and applications, Chemom. Intell. Lab. 140 (2015) 1-12.J. Jaumot, A. de Juan, and R. Tauler, "MCR-ALS GUI 2.0: new features and applications," Chemometrics and Intelligent Laboratory Systems, vol. 140, pp. 1-12, 2015....