Process Systems Decision Tool for Flow Chemistry Applications

潜在的科学挑战/科学方法：多标准、(透明)决策(MCDM)树集合是以基本上消除主观决策的方式建模和建立的挑战。特别是，开发一种量化工具，以考虑多个离散标准，如安全、经济、样品注册时间、环境影响、毒理学、工艺安全；经济因素，包括投资、原材料和运营成本；对开发工作的影响；产量和选择性；可持续性因这些标准明显的维度不相容而受到阻碍。方法：基于帕累托效率方法，我们将寻求确定一套最优的合成/工艺设计解决方案(帕累托前面)，以实现高效、全面和公正的权衡分析。这对于分析在农用化学品合成研发中是否使用批处理或流动化学直到注册规模是重要的。基于各种可能或可能不是定量和客观的标准，可以找到最优的设计解决方案和决策。例如，不同的利益相关者主观上会对(价值)标准进行不同的权衡，从而形成一组帕累托前线。将实施和比较MCDM和MADM(多属性决策)家族中的各种决策工具和算法，以开发用户友好和透明的决策工具。该工具将有助于做出客观和可信的决策，因为结果可以通过各种决策节点进行追溯。最初将采取半定量办法，但将努力确定优点系数(例如，将大多数标准减少到费用因素)，以实现决策的完全量化。人们认识到，工艺规模将对这种工具的性能产生重大影响，预计将需要制定两种方法：一种是实验室规模的方法，另一种是生产规模的方法。在时间允许的情况下，该方法将扩展到合成路线选择。交付内容：一篇博士论文，学生首先根据巴斯夫的农业需求开发一种本体(分层的、决策树类型的方法，考虑各种不同的优化标准)。一种基于帕累托前沿的方法(MCDM)，为有效的(农用)化学品合成和生产制定和表示透明的决策过程。

Underlying Scientific Challenge/Scientific Approach: Multi criteria, (transparent) decision making (MCDM) tree ensembles are a challenge to model and set up in a way that subjective decisions are by-and-large eliminated. Particularly, the development of a quantitative tool to take into account multiple discrete criteria, such as Safety, Economics, Time to Registration Sample, Environmental Impact, Toxicology, process safety; economical factors including investment, raw-material, and operational cost; impact on development effort; yield and selectivity; Sustainability is hampered by the apparent dimensional incompatibility of these criteria. Approach: Based on a Pareto efficiency approach we will seek to identify a set of optimal synthesis/process design solutions (Pareto front) that allows for efficient, comprehensive, and unbiased trade-off analysis. This will be important for the analysis of whether to use batch processing or Flow Chemistry in agrochemicals synthesis R&D up to registration scale.Optimal design solutions and decisions can be found based on various criteria that may or may not be quantitative and objective. For example, different stakeholders will subjectively weigh (value) criteria differently and thus contribute to a set of Pareto fronts. Various decision tools and algorithms in the family of MCDM and MADM (multi-attribute decision making) will be implemented and compared to develop a user friendly and transparent decision making tool. This tool will aid in making objective AND trusted decisions as the outcome can be tracked back through the various decision nodes. Initially a semi-quantitative approach will be taken but efforts will be made to identify figures of merit (e.g. reducing most criteria to cost factors) to move towards complete quantification of decisions. It is recognized that process scale will have a significant effect on the performance of such a tool and it is envisaged that two methodologies will need to be developed: one at lab scale and one at production scale. Time permitting the methodology will be expanded to synthesis route selection.Deliverables: A PhD thesis in which the student start by developing an onthology (hierarchical, decision-tree type approach taking into account the various distinct optimization criteria) based on BASF's agro-needs. A Pareto front based methodology (MCDM) to make and represent transparent decision making process for effective (agro) chemical synthesis and production.