Infrared spectroscopy and chemometric modelling of organic carbon measured by Rock-Eval pyrolysis of UK shale rock

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Abstract
Shale rock core from the Bowland Shale Formation, UK, was analysed in the laboratory using Rock-Eval pyrolysis and Fourier transform infrared spectroscopy (FTIR). These methods are used to characterize the organic constituents of soil and rock. This research is a proof-of-concept study to investigate whether regression models developed using FTIR and Rock-Eval data for the same length of core can be used to estimate selected Rock-Eval parameters. The accuracy of the regression models was assessed using statistical methods, the results of which were used to choose preferred models for each Rock-Eval parameter. The models produced were shown to have an acceptable level of uncertainty for total organic carbon and S1, S2 and S3 outputs, which led us to conclude that these are potentially suitable for estimating unknown down-core Rock-Eval parameter values. Conversely, the model for the temperature of the maximum rate of hydrocarbon generation ( T max ) had higher variability in the cross-validation data above the acceptable level of uncertainty, which could lead to erroneous estimates. Down-core interpolations of selected Rock-Eval parameters could be practically achieved by modelling FTIR data by maintaining standard sample frequencies for Rock-Eval while supplementing with higher frequencies for FTIR and chemometric analysis.
Funding Information
  • Natural Environment Research Council (NE/R017972/1)

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