A demonstration of principal component analysis for EPR spectroscopy: Identifying pure component spectra from complex spectra
A demonstration of principal component analysis for EPR spectroscopy: Identifying pure component spectra from complex spectra
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DOI：
10.1021/ac970308h
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发表时间：
1997-09-15
影响因子：
7.4
通讯作者：
Dalal, NS
中科院分区：
文献类型：
--
作者：
Steinbock, O;Neumann, B;Dalal, NS
将具有自建模功能的主成分分析方法推广到电子顺磁共振（EPR）谱中。我们的方法开发了一个新的限制SM程序。这种约束依赖于EPR峰位置周围的镜像对称性，这是大多数顺磁性化合物在通常的EPR测量频率（9-10 GHz，X波段）下很好地满足的条件。考虑的例子是两个和三个组成部分的顺磁性离子的水溶液，表现出不同的，但重叠的光谱组成的系统：Cu 2+（单峰），Mn 2+（六重峰），和VO 2+（八重峰），结果表明，PCA技术是能够再现正确的组件数量和重建光谱与控制测量良好的协议。对称峰约束应适用的其他光谱学领域包括NMR、NQR和ICR。
The application of principal component analysis (PCA) with self-modeling (SM) is extended to electron paramagnetic resonance (EPR) spectroscopy. Our approach develops a novel constraint in the SM procedure. This constraint relies on the mirror symmetry around the EPR peak position, a condition that is well satisfied by most paramagnetic compounds at the usual EPR measurement frequencies (9-10 GHz, the X-band). Examples considered are two-and three-component systems consisting of aqueous solutions of paramagnetic ions that exhibit distinct but overlapping spectra: Cu2+ (single peak), Mn2+ (sextet), and VO2+ (octet), The results show that the PCA technique is capable of reproducing the correct number of components and reconstructing spectra in good agreement with control measurements. Other spectroscopy areas to which the symmetric peak constraint should be applicable include NMR, NQR, and ICR.