钟文杰XAFS数据处理程序介绍

EXAFS数据处理方法和NSRLXAFS简介钟文杰2006.01.13数据处理目标•最高目标：从实验测得的μ(E)中得到所需要的结构参数。•最低目标：从μ(E)剔除各种无关的信息，得到“纯粹”的χ(k)。μ(E)中有什么无关信息？•背景吸收•中心原子的吸收•噪音！！！RawData880092009600100000.00.40.81.2µE/eVDeglitch988099209960100000.440.480.520.560.60E2E1µE/eVPre-EdgeBackgroundRemoval88009200960010000-0.40.00.40.81.2µE/eVDataNormalization880092009600100000.00.40.81.2经过归一化后µE/eVSelectEXAFSrange9000920094009600980010000102000.60.70.80.91.01.1µEFitμ092009600100000.60.70.80.91.01.1µE/eVkweight481216-30-20-1001020481216-0.08-0.040.000.040.08k/Å-1χ(k)k/Å-1χ(k)k3Fouriertransform(FFT)024681002004006008001000F(r)/a.u.Distance/ÅInverseTransforms024681002004006008001000F(r)/a.u.481216-20-1001020Distance/Åk/Å-1χ(k)k3FittingParameters481216-20-1001020k/Å-1χ(k)k3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）0.0-4.38EXAFS数据处理方法•Deglitch•Pre-EdgeBackgroundRemoval•DataNormalization•SelectEXAFSrange•Fitμ0•kweightEXAFS数据处理方法(续上表)•Fouriertransform(FFT)•InverseTransforms•FittingParametersNSRLXAFS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。NSRLXAFS主程序拟合程序数据文件格式（原始数据）;Start:I=214.6mALife=8.234hrs;End:I=214.6mALife=8.212hrs;Edge=12658;Repeat=200;E:-150-50-2050200400600800;Step:5312345;Time:5000500050005000500050005000;Xafsdatafile;Format:DataIndex,PhotonEnergy,Absorbtion,ChargeA,ChargeB,DegreeSmc9000,DegreeND261171112507.914.90538E+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+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+19.061559.06430数据文件格式（软件输入）47718679.560.15681428684.240.15408738689.290.15069648694.340.14253458699.40.15288168704.460.14021578709.530.14022188714.60.13747298719.680.134579108724.770.131827118730.040.128924128734.960.126085简单演示