Liquid–liquid extraction (LLE) is a widely used technique for the separation and purification of liquid-phase products with applications in various industries, including pharmaceuticals, petrochemicals, and renewable chemistry. A critical step in the design of an LLE process is the selection of appropriate solvents. This study presents a new methodology for identifying solvent mixtures for bioproduct separation using Bayesian experimental design (BED). Motivated by the need for environmentally friendly and effective separation methods, we address the challenge of selecting solvent systems that balance separation efficiency, selectivity, and environmental impact while also tackling the difficulty of separating multiple bioproducts using complex solvent systems. Our approach specifically seeks to predict product partition coefficients (log₁₀ K_p values) as thermodynamic parameters underlying solvent selection. The iterative approach integrates Bayesian optimization with experimental measurements to guide solvent selection and leverages COSMO-RS simulations to enhance high-throughput experimentation. Using the design of solvent systems for the separation of lignin-derived aromatic products via centrifugal partition chromatography (CPC) as a case study, we show that within seven iterations/cycles of the methodology, we can identify new mixtures of green solvents that align with CPC design principles. These results demonstrate the efficacy of the BED framework in optimizing green solvent systems for complex separations, highlighting the potential of this method to advance the field of green chemistry and contribute to the development of sustainable industrial processes.

中文翻译：

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使用贝叶斯实验设计鉴定用于生物制品分离的绿色溶剂混合物


液-液萃取 （LLE） 是一种广泛用于分离和纯化液相产物的技术，适用于各种行业，包括制药、石化和可再生化学。LLE 工艺设计中的一个关键步骤是选择合适的溶剂。本研究提出了一种使用贝叶斯实验设计 （BED） 鉴定用于生物制品分离的溶剂混合物的新方法。在对环保和有效分离方法的需求的推动下，我们解决了选择平衡分离效率、选择性和环境影响的溶剂系统的挑战，同时也解决了使用复杂溶剂系统分离多种生物制品的困难。我们的方法专门寻求预测产品分配系数（对数₁₀K_p 值）作为溶剂选择的基础热力学参数。迭代方法将贝叶斯优化与实验测量相结合，以指导溶剂选择，并利用 COSMO-RS 模拟来增强高通量实验。以通过离心分配色谱 （CPC） 分离木质素衍生芳烃产物的溶剂系统设计为案例研究，我们表明，在该方法的七次迭代/循环中，我们可以识别出符合 CPC 设计原则的新绿色溶剂混合物。这些结果表明，BED框架在优化绿色溶剂系统以进行复杂分离方面的有效性，突出了该方法在推动绿色化学领域发展和促进可持续工业过程发展方面的潜力。