Evaluating Raman spectra of carbonaceous matter by automated, iterative curve-fitting
Evaluating Raman spectra of carbonaceous matter by automated, iterative curve-fitting
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DOI：
10.1016/j.coal.2016.04.008
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发表时间：
2016-04
影响因子：
5.6
通讯作者：
N. K. Lünsdorf;J. O. Lünsdorf
中科院分区：
文献类型：
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作者：
N. K. Lünsdorf;J. O. Lünsdorf
碳质材料拉曼光谱（RSCM）估计了煤、石墨和CM包裹在变质岩中的最高变质温度。然而，CM拉曼光谱的评价往往存在主观性偏差，这降低了RSCM结果的整体可比性。为了减少主观性，提出了一种自动化评价软件。它基于信号和基线函数的迭代和同时建模。引入了两个新的RSCM参数，称为拉曼面积比（RAR）和缩放总面积（STA）。这些参数是在Teuschnitz向斜（德国图林根州）的富有机质页岩和板岩样品组上进行测试的，这些页岩和板岩是由伊利石结晶度和镜质组反射率定义的，具有良好的低到低变质等级约束。两个RSCM参数与镜质组反射率的相关性验证了RSCM参数反映了变质条件。这种相关性在用于拉曼测量的不同激发波长（488nm, 633nm, 785nm）中普遍存在。
Raman spectroscopy of carbonaceous material (RSCM) estimates the maximum metamorphic temperature of coal, graphite and CM enclosed in metapelites. However, the evaluation of CM Raman spectra is often biased by subjectivity, which reduces the overall comparability of RSCM results. To decrease subjectivity, an automated evaluation software is presented. It is based on the iterative and simultaneous modeling of signal and baseline functions. Two new RSCM parameters are introduced, termed Raman Area Ratio (RAR) and Scaled Total Area (STA). These parameters are tested on a sample suite of organic rich shales and slates of the Teuschnitz Syncline (Thuringia, Germany) of well constrained very low to low metamorphic grade, defined by illite crystallinty and vitrinite reflectance. A correlation of both RSCM parameters with vitrinite reflectance verifies that the RSCM parameters reflect the metamorphic conditions. This correlation prevails at different excitation wavelengths (488 nm, 633 nm, 785 nm) used for the Raman measurements.