鐘文杰 XAFS數(shù)據(jù)處理程序介紹

1、EXAFS數(shù)據(jù)處理方法和NSRLXAFS 簡介鐘 文 杰2006.01.131數(shù)據(jù)處理目標最高目標：從實驗測得的(E)中得到所需要的結構參數(shù)。最低目標：從(E)剔除各種無關的信息，得到“純粹”的(k)。2(E)中有什么無關信息？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擬合結果 參數(shù)實驗值擬合結果鍵長 (nm)0.2550.253配位數(shù)12.011.81結構無序度（nm）0.00.0011熱無序度（nm）0.00860.0086E0（eV）0.0-4.3814EXAFS數(shù)據(jù)處理方法Deglitch Pre-Edge Background RemovalData Normalization Select EXAFS range Fit 0 k weight15EXAFS數(shù)據(jù)處理方法(續(xù)上表)Fourier transform (FFT)Inverse Transf

3、ormsFitting Parameters16NSRLXAFS軟件包的特點符合可視化標準，支持“所見即所得”；用戶的操作全部記錄在“操作向?qū)А贝翱谥?；引入“工程管理”的概念，幫助用戶管理?shù)據(jù)。17NSRLXAFS 主程序18擬合程序19數(shù)據(jù)文件格式（原始數(shù)據(jù)）;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數(shù)據(jù)文件格式（軟件輸入）47718679.56024029034040460530.140221887