Autocorrelation analysis of infrared spectra from minerals
Autocorrelation analysis of infrared spectra from minerals
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DOI：
10.1127/0935-1221/2000/0012-0503
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发表时间：
2000-05
影响因子：
2.1
通讯作者：
E. Salje;M. Carpenter;T. Malcherek;T. B. Ballaran
中科院分区：
文献类型：
--
作者：
E. Salje;M. Carpenter;T. Malcherek;T. B. Ballaran
自相关函数 Corr(α, ω′) = \({\int}_{{-}{\infty}}^{{\infty}}\) α(ω + ω′)α(ω)dω 可用于参数化红外光谱中吸收带的有效线宽。它的优点是不需要对主光谱进行任何峰值拟合，并且可以应用于光谱中的单个波段或波段组。提出了一种分析自相关谱的新程序，该程序是通过将自相关函数应用于初级谱而产生的。该方法非常适合量化具有不同成分、阳离子有序度或结构状态的样品序列的粉末吸收光谱中的线宽变化。举例说明了该方法的不同应用，包括鳞石英中结构相变的表征、Mg-堇青石中非平衡条件下的 Al/Si 有序性、BaAl 2 Ge 2 O 8 长石中的短程 Al/Ge 有序性以及硬玉-辉石固溶体中的混合行为。
The autocorrelation function, Corr(α, ω′) = \({\int}_{{-}{\infty}}^{{\infty}}\) α(ω + ω′)α(ω)dω, may be used to parameterise effective line widths of absorption bands in IR spectra. It has the advantage of not requiring any peak fitting to the primary spectra and can be applied to individual bands or groups of bands in a spectrum. A new procedure for analysing autocorrelation spectra which result from the application of the autocorrelation function to primary spectra is presented. The approach is well suited for quantifying line width variations in powder absorption spectra from sequences of samples with varying composition, degree of cation order or structural state. Worked examples are set out to illustrate different applications of the approach, including the characterisation of structural phase transitions in tridymite, Al/Si ordering under non-equilibrium conditions in Mg-cordierite, short range Al/Ge order in BaAl 2 Ge 2 O 8 feldspar and mixing behaviour in the jadeite-augite solid solution.