A rigorous workflow and comparative analysis for accurate determination of vitrinite reflectance using data-driven approaches in the Persian Gulf region

Abstract Vitrinite reflectance (VR) is a critical measure of source rock maturity in geochemistry. Although VR is a widely accepted measure of maturity, its accurate measurement often proves challenging and costly. Rock–Eval pyrolysis offers the advantages of being cost-effective, fast, and providing accurate data. Previous studies have employed empirical equations and traditional machine learning methods using T-max data for VR prediction, but these approaches often yielded subpar results. Therefore, the quest to develop a precise method for predicting vitrinite reflectance based on Rock–Eval data becomes particularly valuable. This study presents a novel approach to predicting VR using advanced machine learning models, namely ExtraTree and XGBoost, along with new ways to prepare the data, such as winsorization for outlier treatment and principal component analysis (PCA) for dimensionality reduction. The depth and three Rock–Eval parameters (T-max, S1/TOC, and HI) were used as input variables. Three model sets were examined: Set 1, which involved both Winsorization and PCA; Set 2, which only included Winsorization; and Set 3, which did not include either. The results indicate that the ExtraTree model in Set 1 demonstrated the highest level of predictive accuracy, whereas Set 3 exhibited the lowest level of accuracy, confirming the methodology's effectiveness. The ExtraTree model obtained an overall R2 score of 0.997, surpassing traditional methods by a significant margin. This approach improves the accuracy and dependability of virtual reality predictions, showing significant advancements compared to conventional empirical equations and traditional machine learning methods.