Abstract
Raman spectroscopy is largely informative about organic matter (OM) chemical composition and structure and can therefore be applied to evaluate the thermal maturity of coals, carbonaceous materials and kerogens, i.e., their degree of evolution during burial heating. The evaluation of OM maturity is commonly performed by band-fitting followed by the measure of suitable spectral parameters (typically band separations and area ratios). However, this procedure can introduce some subjectivity both in the number and line-shape of the fitting bands and in the definition and selection of the most meaningful spectroscopic parameters. Here, a principal component analysis–partial least squares regression (PCA–PLS) chemometric approach for the treatment of spectra is presented, that is intrinsically unaffected by such arbitrariness. In fact, the total spectrum is analyzed in order to extract the spectroscopic ranges of maximum variance in a multivariate approach. In addition, being automated, the treatment is well-su...
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