ANFIS-Driven Machine Learning Automated Platform for Cooling Crystallization Process Development

IF 3.1 3区 化学 Q2 CHEMISTRY, APPLIED Organic Process Research & Development Pub Date : 2024-04-04 DOI:10.1021/acs.oprd.3c00505
Cha Yong Jong, Akshay Mittal, Geordi Tristan, Vanessa Noller, Hui Ling Chan, Yongkai Goh, Eunice Wan Qi Yeap, Srinivas Reddy Dubbaka, Harsha Rao Nagesh and Shin Yee Wong*, 
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Abstract

Manual crystallization trials have historically posed significant challenges, demanding substantial expertise for process development and often offering unpredictable outcomes. This study addresses these difficulties by introducing an automated system that alleviates the need for manual iterations and intuitive deductions. The system leverages machine learning algorithms capable of learning from high-quality data to discern patterns and recommend optimal actions for subsequent runs. The automation process commences with a direct chord length (DCL) control system, generating system-specific training data via universal crystallization rules. After that, the automation process will progress into a machine learning iteration loop using adaptive neuro-fuzzy inference system (ANFIS) models. In this iteration loop, multiple models will be built (with accumulative historical data) and deployed to the crystallization process until predefined exit criteria are met or a maximum of five iterative cycles are reached. Results from the two campaigns are presented. It is evident that the automated crystallization platform with machine learning’s ability can confidently explore the operational space, proposing credible processing conditions that yield desirable process outcomes.

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用于冷却结晶工艺开发的 ANFIS 驱动型机器学习自动化平台
人工结晶试验一直以来都面临着巨大的挑战,需要大量的专业知识来进行工艺开发,而且结果往往难以预测。本研究通过引入一个自动化系统来解决这些难题,该系统可减轻人工迭代和直观推断的需要。该系统利用能够从高质量数据中学习的机器学习算法来识别模式,并为后续运行推荐最佳操作。自动化流程从直接弦长(DCL)控制系统开始,通过通用结晶规则生成特定系统的训练数据。之后,自动化流程将进入使用自适应神经模糊推理系统 (ANFIS) 模型的机器学习迭代循环。在这个迭代循环中,将建立多个模型(使用累积的历史数据)并部署到结晶过程中,直到满足预定义的退出标准或达到最多五个迭代循环为止。本文介绍了两次活动的结果。很明显,具有机器学习能力的自动化结晶平台能够自信地探索操作空间,提出可信的处理条件,产生理想的工艺结果。
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来源期刊
CiteScore
6.90
自引率
14.70%
发文量
251
审稿时长
2 months
期刊介绍: The journal Organic Process Research & Development serves as a communication tool between industrial chemists and chemists working in universities and research institutes. As such, it reports original work from the broad field of industrial process chemistry but also presents academic results that are relevant, or potentially relevant, to industrial applications. Process chemistry is the science that enables the safe, environmentally benign and ultimately economical manufacturing of organic compounds that are required in larger amounts to help address the needs of society. Consequently, the Journal encompasses every aspect of organic chemistry, including all aspects of catalysis, synthetic methodology development and synthetic strategy exploration, but also includes aspects from analytical and solid-state chemistry and chemical engineering, such as work-up tools,process safety, or flow-chemistry. The goal of development and optimization of chemical reactions and processes is their transfer to a larger scale; original work describing such studies and the actual implementation on scale is highly relevant to the journal. However, studies on new developments from either industry, research institutes or academia that have not yet been demonstrated on scale, but where an industrial utility can be expected and where the study has addressed important prerequisites for a scale-up and has given confidence into the reliability and practicality of the chemistry, also serve the mission of OPR&D as a communication tool between the different contributors to the field.
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