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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements
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Rising Sun Envelope Method: An Automatic and Accurate Peak Location Technique for XANES Measurements

机译：冉冉升起的Sun信封方法：XANES测量的自动和准确的峰值位置技术

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摘要

The lack of theoretical understanding of X-ray absorption near-edge structure (XANES) spectroscopy necessitates the development of analysis tools for its study. Here, an algorithm for judicious choice of local minima and maxima points of the XANES spectrum (experimental or simulated) is proposed, without any loss of information neither on the peak location nor on the peak strength. The method is named the Rising Sun Envelope Method and is based on successive regularizations of the spectral measurement that, according to parameter choices that are intrinsic to the measurements, keep the peak location and strength as invariants. This is the first method that finds peaks in XANES automatically, without depending on first derivative information. Nevertheless, a direct computation of the absorption edge is provided, overcoming the low quality and poor information given by inflection point computations based on the XANES second derivative: computations of inflection points from a higher quality cubic spline approximation are used instead. To illustrate its use, the algorithm is applied to XANES, electron energy-loss spectroscopy, and Raman spectra.
机译：缺乏对X射线吸收近边缘结构（XANES）光谱的理论理解需要开发其研究的分析工具。这里，提出了一种用于XAN谱（实验或模拟）的局部最小值和最大值点的明智选择的算法，而不在峰值位置上没有任何信息损失，也不是峰值强度。该方法被命名为上升的Sun Encelope方法，基于频谱测量的连续规范，根据测量的内在的参数选择，将峰值位置和强度保持为不变量。这是第一个在自动发现Xanes中的峰值的方法，而无需根据第一个衍生信息。然而，提供了对吸收边缘的直接计算，克服了基于XANES第二导数的拐点计算给出的低质量和差的信息：使用来自更高质量的立方样条近似的拐点计算。为了说明其使用，该算法应用于Xanes，电子能量损耗光谱和拉曼光谱。

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