Sample maturation calculated using Raman spectroscopic parameters for solid organics: Methodology and geological applications
Sample maturation calculated using Raman spectroscopic parameters for solid organics: Methodology and geological applications
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使用固体有机物拉曼光谱参数计算样品成熟度：方法学和地质应用
DOI：
10.1007/s11434-012-5535-y
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发表时间：
2013-04-01
影响因子：
--
通讯作者：
Shen JiaGui
中科院分区：
文献类型：
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作者：
Liu DeHan;Xiao XianMing;Shen JiaGui
固体有机物的拉曼峰的形状和位移能够揭示芳香环结构的原子分子水平振动信息及其与样品成熟度的关系。测量了一系列连续成熟煤样的拉曼“D”峰和“G”峰，求出了峰间距（G-D）和峰高比（Dh/Gh），并与标准煤样镜质组反射率（vR（o）%）进行了关联。结果表明，利用这两个拉曼指数建立了计算拉曼反射率（RmcR（o）%）的两个公式，RmcR（o）%与镜质组反射率相当。利用拉曼位移峰间距（GD）计算指示有机质成熟度的拉曼反射率的公式为RmcR（o）%=0.0537 d（G-D）-11.21，主要适用于成熟至高成熟的固体有机质样品;利用拉曼峰高比（Dh/Gh）计算指示有机质成熟度的拉曼反射率的公式为RmcR（o）%=1.1659 h（Dh/Gh）+2.7588，主要适用于过成熟或即将变成石墨颗粒的固体有机物样品的消解。初步应用表明，根据固体有机物的拉曼光谱分析结果计算得到的拉曼反射率RmcR（o）%，可以在分子水平上表征样品的成熟度，具有广泛的地质应用前景。
The shape and shift of Raman peak of solid organics prove to be capable of revealing atomic and molecular level vibration information of aromatic ring structure and its relationship with sample maturation. Raman "D" peaks and "G" peaks of a series of continuously maturated coal samples were measured, and the inter-peak intervals (G-D) and peak height ratios (Dh/Gh) were derived and correlated with the vitrinite reflectance (vR(o)%) of standard coal samples. As a result, two formulae were established by using the two Raman indices for calculation of Raman reflectance (RmcR(o)%), which is equivalent to vitrinite reflectance. The formula for calculating Raman reflectance indicative of organic maturation using Raman shift inter-peak interval (G D) is RmcR(o)%=0.0537 d(G-D)-11.21, which is mainly applicable to matured to highly matured carbonized samples of solid organics; The formula for calculating Raman reflectance indicative of organic maturation using Raman peak height ratio (Dh/Gh) is RmcR(o)%=1.1659 h (Dh/Gh)+2.7588, which is mainly applicable to carbonized samples of solid organics that are over matured or going to be turned into granulated graphite. Preliminary applications indicate that Raman reflectance "RmcR(o)%" calculated based on results of Raman spectral analysis of solid organics can be used to characterize sample maturation at molecular level, so enjoying extensive prospects in geological applications.