钟文杰 XAFS数据处理程序介绍

1、EXAFS数据处理方法和NSRLXAFS 简介钟 文 杰2006.01.131数据处理目标最高目标：从实验测得的(E)中得到所需要的结构参数。最低目标：从(E)剔除各种无关的信息，得到“纯粹”的(k)。2(E)中有什么无关信息？背景吸收中心原子的吸收噪音！3Raw Data4Deglitch5Pre-Edge Background Removal6Data Normalization 7Select EXAFS range8Fit 09k weightk/-1(k)k/-1(k)k310Fourier transform (FFT)Distance/ 11Inverse TransformsD

2、istance/ k/-1(k)k312Fitting Parametersk/-1(k)k313拟合结果 参数实验值拟合结果键长 (nm)0.2550.253配位数12.011.81结构无序度（nm）0.00.0011热无序度（nm）0.00860.0086E0（eV）0.0-4.3814EXAFS数据处理方法Deglitch Pre-Edge Background RemovalData Normalization Select EXAFS range Fit 0 k weight15EXAFS数据处理方法(续上表)Fourier transform (FFT)Inverse Transf

3、ormsFitting Parameters16NSRLXAFS软件包的特点符合可视化标准，支持“所见即所得”；用户的操作全部记录在“操作向导”窗口中；引入“工程管理”的概念，帮助用户管理数据。17NSRLXAFS 主程序18拟合程序19数据文件格式（原始数据）;Start: I=214.6mA Life=8.234hrs;End: I=214.6mA Life=8.212hrs;Edge = 12658;Repeat = 200;E:-150-50-2050200400600800;Step:5312345;Time:5000500050005000500050005000;Xafs dat

4、a file;Format : Data Index, Photon Energy, Absorbtion, ChargeA, ChargeB, Degree Smc9000, Degree ND261171112507.914.90538E+81.47633E-77.24195E+19.094459.09450212510.504.69854E+81.47306E-76.92122E+19.090759.09260312515.014.95786E+81.47008E-77.28844E+19.087109.08930412519.794.69680E+81.46628E-76.88684E

5、+19.083459.08580512524.574.69362E+81.46161E-76.86022E+19.079809.08230612529.504.93490E+81.45762E-77.19320E+19.076159.07870712534.564.66683E+81.45198E-76.77617E+19.072509.07500812539.364.80754E+81.44635E-76.95339E+19.068859.07150912544.024.49652E+81.44051E-76.47730E+19.065209.068101012549.234.71005E+81.43319E-76.75037E+19.061559.0643020数据文件格式（软件输入）47718679.56024029034040460530.140221887