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Model-Based Rational Strategy for Chromatographic Resin Selection

机译：基于模型的色谱树脂选择合理策略

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摘要

A model-based rational strategy for the selection of chromatographic resins is presented. The main question being addressed is that of selecting the most optimal chromatographic resin from a few promising alternatives. The methodology starts with chromatographic modeling, parameters acquisition, and model validation, followed by model-based optimization of the chromatographic separation for the resins of interest. Finally, the resins are rationally evaluated based on their optimized operating conditions and performance metrics such as product purity, yield, concentration, throughput, productivity, and cost. Resin evaluation proceeds by two main approaches. In the first approach, Pareto frontiers from multiobjective optimization of conflicting objectives are overlaid for different resins, enabling direct visualization and comparison of resin performances based on the feasible solution space. The second approach involves the transformation of the resin performances into weighted resin scores, enabling the simultaneous consideration of multiple performance metrics and the setting of priorities. The proposed model-based resin selection strategy was illustrated by evaluating three mixed mode adsorbents (ADH, PPA, and HE A) for the separation of a ternary mixture of bovine serum albumin, ovalbumin, and amyloglucosidase. In order of decreasing weighted resin score or performance, the top three resins for this separation were ADH > PPA > HEA. The proposed model-based approach could be a suitable alternative to column scouting during process development, the main strengths being that minimal experimentation is required and resins are evaluated under their ideal working conditions, enabling a fair comparison. This work also demonstrates the application of column modeling and optimization to mixed mode chromatography.
机译：提出了一种基于模型的色谱树脂选择策略。解决的主要问题是从一些有前途的替代方案中选择最理想的色谱树脂。该方法从色谱建模，参数获取和模型验证开始，然后是基于模型的目标树脂色谱分离的优化。最后，根据树脂的最佳操作条件和性能指标（例如产品纯度，产率，浓度，生产量，生产率和成本）合理评估树脂。树脂评估通过两种主要方法进行。在第一种方法中，针对不同的树脂覆盖了来自冲突目标的多目标优化的Pareto边界，从而可以基于可行的解决方案空间对树脂性能进行直接可视化和比较。第二种方法涉及将树脂性能转换为加权树脂分数，从而能够同时考虑多个性能指标和优先级的设置。通过评估三种混合模式吸附剂（ADH，PPA和HE A）来分离牛血清白蛋白，卵清蛋白和淀粉葡糖苷酶的三元混合物，说明了基于模型的树脂选择策略。为了降低加权树脂分数或性能，此分离的前三种树脂为ADH> PPA> HEA。所提出的基于模型的方法可能是过程开发过程中色谱柱筛选的合适替代方法，其主要优点是只需进行最少的实验，并在其理想的工作条件下对树脂进行评估，从而可以进行合理的比较。这项工作还演示了色谱柱建模和优化在混合模式色谱中的应用。

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