DES for Sonneratia Alba Matrices

This dataset contains the comprehensive computational thermodynamic screening results for the selective extraction of 12 primary and secondary metabolites from the mangrove extremophile Sonneratia alba. The data comprises 31,857 discrete thermodynamic state points evaluating 168 binary Deep Eutectic Solvent (DES) formulations, consisting of 8 hydrogen bond acceptors (HBAs) and 21 hydrogen bond donors (HBDs), across 9 stoichiometric molar ratios and 21 temperature increments (0–100 °C). Methodology: Thermodynamic descriptors, including infinite-dilution activity coefficients, absolute solubility capacities, and absolute selectivities against matrix impurities, were calculated using the COSMO-RS framework via the opencosmorspy implementation. The underlying quantum chemical geometries and surface charge density distributions (σ-profiles) were generated using the ORCA 6.0 program package at the r2SCAN-3c to BP86/def2-TZVP level of theory. File Structure: Sonneratia_Alba_Dataset_Fixed_Clean.csv: The master dataset containing all computed thermodynamic values for every HBA:HBD pair, ratio, and temperature. sigma_profiles_51bins.csv: The extracted 51-bin surface charge distribution data for all pure components. fitur_kuantum_ORCA6.csv : The extracted quantum features including HOMO, LUMO, Dipole, Energy Gap, Min Charge, and Max Charge. Code Availability: The Python scripts utilized to generate and analyze this dataset are openly available on GitHub at: https://github.com/iehoshva/des-for-sonneratia-alba-matrices.