工艺工程
二氯甲烷
活性成分
机组运行
计算机科学
化学
工程类
有机化学
溶剂
化学工程
生物信息学
生物
作者
Dimitrios I. Gerogiorgis,Daniel Castro-Rodriguez
出处
期刊:Elsevier eBooks
[Elsevier]
日期:2021-01-01
卷期号:: 253-258
被引量:3
标识
DOI:10.1016/b978-0-323-88506-5.50041-3
摘要
Abstract Organic synthesis is a critical step in producing any Active Pharmaceutical Ingredient (API): it encompasses a series of organic (mostly catalytic) reactions and separations, whose purpose is to arrive at a solution of a target molecule, which must then undergo crystallisation for purification, followed by secondary (downstream) processing towards the final (commercially available) formulation. Consequently, studying and optimising industrial-scale API production requires reliable process unit (especially reactors and separators) and system descriptions, to track key chemical (esp. impurity) concentrations. The present paper describes a Digital Twin (DT) which is currently under development for a particular API target: its goal is to evaluate multicomponent adsorption of Volatile Organic Compound (VOC) emissions from licensed salbutamol synthesis, via industrial FTIR data for mixtures of dichloromethane, chloroform, toluene, methanol and ethanol. A combination of first-principles (e.g. PDE-based adsorption) and data-driven (e.g. PCA) methodologies is essential in order to ensure techno-economically optimal performance.
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