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.本数据集包含针对红树林极端微生物海桑（Sonneratia alba）中12种初级及次级代谢产物的选择性提取所开展的全面计算热力学筛选结果。 该数据集共包含31857个独立热力学状态点，用于评估168种二元低共熔溶剂（Deep Eutectic Solvent, DES）配方；这些配方由8种氢键受体（hydrogen bond acceptors, HBAs）和21种氢键供体（hydrogen bond donors, HBDs）组成，涵盖9种化学计量摩尔比以及21个温度梯度（0~100℃）。 研究方法：热力学描述符包括无限稀释活度系数、绝对溶解能力以及针对基质杂质的绝对选择性，本研究通过opencosmorspy实现的导体类屏蔽真实溶剂模型（COSMO-RS）框架完成计算。相关量子化学几何构型与表面电荷密度分布（σ-轮廓）采用ORCA 6.0程序包，基于r2SCAN-3c至BP86/def2-TZVP的理论级别生成。 文件结构： Sonneratia_Alba_Dataset_Fixed_Clean.csv：主数据集，包含所有氢键受体-氢键供体组合、摩尔比及温度下的全部计算热力学数值。 sigma_profiles_51bins.csv：提取得到的所有纯组分的51区间表面电荷分布数据。 fitur_kuantum_ORCA6.csv：提取得到的量子特征数据，涵盖最高占据分子轨道（HOMO）、最低未占据分子轨道（LUMO）、偶极矩、能隙、最小电荷与最大电荷。 代码可用性：本数据集生成与分析所用的Python脚本已在GitHub平台公开，链接为：https://github.com/iehoshva/des-for-sonneratia-alba-matrices。