Application of an Augmentation Method to MCR-ALS Analysis for XAFS and Raman Data Matrices in the Structural Change of Isopolymolybdates
Application of an Augmentation Method to MCR-ALS Analysis for XAFS and Raman Data Matrices in the Structural Change of Isopolymolybdates
复制标题
增强方法在异多钼酸盐结构变化中 XAFS 和拉曼数据矩阵 MCR-ALS 分析中的应用
DOI：
10.2116/analsci.20p147
复制
发表时间：
2020
影响因子：
1.6
通讯作者：
H. Ohba
中科院分区：
文献类型：
--
作者：
M. Saeki;Takumi Yomogida;D. Matsumura;Takumi Saito;Ryuzo Nakanishi;T. Tsuji;H. Ohba
我们测量了同多钼酸盐(VI)在高浓度(0.15-4.0M)HNO_3溶液中的X射线吸收精细结构(XAFS)和拉曼光谱，并用交替最小二乘法(MCR-ALS)对XAFS和拉曼光谱数据进行了同时分辨。在迭代ALS优化中，用两种不同的方法制备初始数据矩阵。由于XAFS光谱对同多钼酸盐几何结构变化的敏感性较低，单个XAFS数据矩阵的MCR-ALS结果与初始数据矩阵的制备方法有很大的依赖关系。XAFS和拉曼数据的同时分辨率改善了这个问题：这些数据的增广矩阵的MCR-ALS结果几乎不依赖于初始数据矩阵。这表明该增强方法有效地改善了XAFS数据的MCR-ALS分析中的旋转模糊问题。
We measured X-ray absorption fine structure (XAFS) and Raman spectra of isopolymolybdates(VI) in highly concentrated HNO3 solution (0.15–4.0 M), which change their geometries depending on the acid concentration, and performed the simultaneous resolution of the XAFS and Raman data using a multivariate curve resolution by alternating least-squares (MCR-ALS) analysis. In iterative ALS optimization, initial data matrices were prepared by two different methods. For low sensitivity of the XAFS spectra to the geometrical change of the isopolymolybdates, the MCR-ALS result of single XAFS data matrix shows a large dependence on the preparation method of the initial data matrices. This problem is improved by the simultaneous resolution of the XAFS and Raman data: the MCR-ALS result of an augmented matrix of these data has little dependence on the initial data matrices. This indicates that the augmentation method effectively improves the rotation ambiguities in the MCR-ALS analysis of the XAFS data.