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首页> 外文期刊>Organic process research & development >Reactor Kinetics Studies via Process Raman Spectroscopy, Multivariate Chemometrics, and Kinetics Modeling
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Reactor Kinetics Studies via Process Raman Spectroscopy, Multivariate Chemometrics, and Kinetics Modeling

机译：通过过程拉曼光谱，多元化学计量学和动力学建模进行反应器动力学研究

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摘要

The deployment of in situ analytics for monitoring chemical reactions in process chemistry development and scale-up is facilitated by advanced instrumentation such as Raman spectrometry. Furthermore, greater process understanding can be engendered by coupling in situ Raman data with multivariate chemometrics analyses and kinetics modeling. Such information is important for devising science-based process control strategies along the concept of quality by design (QbD) initiated through the U.S. FDA process analytical technology (PAT) framework. A series of experiments using varied glass reactors, stirring speeds, and isothermal reaction temperatures were designed with acetic anhydride hydrolysis as the model reaction to successfully demonstrate the efficacy of combining in situ Raman spectroscopy, multivariate analyses, and kinetics modeling. Two different Raman measurement methods, using immersion and noncontact probe optics, were tested through a process Raman spectrometer with multiplexing capability. Information-theoretic multivariate chemometrics were applied to elicit pure component spectra and transient concentrations of chemical species, and two differential-algebraic equations modeling approaches were adopted for elucidating chemical and dissolution kinetics information. The variations in reactor vessel type and sizes, stirring speeds, Raman measurements, and kinetics models were compared in this study.
机译：先进的仪器（例如拉曼光谱仪）有助于现场化学分析在过程化学开发和扩大规模中用于监测化学反应的部署。此外，通过将原位拉曼数据与多元化学计量学分析和动力学建模相结合，可以增强对过程的了解。此类信息对于通过美国FDA过程分析技术（PAT）框架发起的，基于质量的设计（QbD）概念设计基于科学的过程控制策略至关重要。设计了一系列使用变化的玻璃反应器，搅拌速度和等温反应温度的实验，并以乙酸酐水解为模型反应，以成功证明结合原位拉曼光谱，多元分析和动力学建模的功效。通过具有复用功能的过程拉曼光谱仪，测试了使用浸没式和非接触式探头光学器件的两种不同的拉曼测量方法。运用信息理论的多元化学计量学方法得出化学成分的纯组分光谱和瞬态浓度，并采用两种微分-代数方程建模方法阐明化学和溶解动力学信息。在这项研究中比较了反应堆容器类型和大小，搅拌速度，拉​​曼测量和动力学模型的变化。

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