A new methodology for kerogen maturity estimation based on Raman spectroscopy and chemometric analysis

Diverse criteria or parameters have been cited as tools to determine the maturity of carbonaceous matter (CM) found in geologic samples using Raman spectroscopy. However, these approaches involve the mathematical decomposition of Raman bands which can vary with the specific method, the software empl...

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Bibliographic Details
Published in:The Science of the total environment 2023-08, Vol.887, p.164056-164056, Article 164056
Main Authors: Aramendia, J., Tuite, M., Castro, K., Madariaga, J.M.
Format: Article
Language:English
Subjects:
Chemometrics
coal
computer software
data collection
environment
H:C ratio
Kerogen
Non-destructive
principal component analysis
Raman spectroscopy
uncertainty
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Summary:Diverse criteria or parameters have been cited as tools to determine the maturity of carbonaceous matter (CM) found in geologic samples using Raman spectroscopy. However, these approaches involve the mathematical decomposition of Raman bands which can vary with the specific method, the software employed, or even the individual user. Data should be treated spectrum by spectrum and a similar spectroscopic pre-treatment should be applied to the whole dataset. All these factors affect the final result and can introduce a wide uncertainty and bias. We propose an alternative chemometric method that avoids these sources of uncertainty by considering the entire spectrum, not just certain regions, while allowing specific regions of interest to be defined. Moreover, spectra pre-treatment is not required. We employ principal component analysis (PCA) across the whole range of spectra. While the method does not provide an absolute maturity value, it allows comparison of different CM in terms of maturity or H:C ratio. In the analysis of coal standards, samples were grouped by maturity. [Display omitted] •Raman spectroscopy is a common technique to analyze kerogen maturity.•There are several methods to estimate that but there is not a scientific consensus.•They depend strongly on the deconvolution of the kerogen bands, the user and others.•To avoid this bias, a chemometric procedure has been tested to estimate the maturity.•The method is robust and non-dependent on particular features, software or user.
ISSN:0048-9697
1879-1026
DOI:10.1016/j.scitotenv.2023.164056