Continuous flow micro-reactors have been increasingly used for kinetic studies as they possess superior heat and mass transfer properties and consume fewer reagents than conventional reactor systems. Integration of process analytical tools such as inline spectrometers with these reactors can provide real-time information about the reaction system. Although calibration-based methods are generally used to translate the spectral data into concentration followed by kinetic modeling, developing a calibration model is time- and resource-intensive. In this paper, we propose a calibration-free approach where kinetic parameters are estimated directly from the spectral data obtained from flow reactors without the information of pure component spectra. The proposed methodology is initially demonstrated using a simulated case study and experimentally validated using two example reaction systems with varying complexity in a micro-reactor integrated with an in situ UV-visible spectrophotometer. The results from the proposed calibration-free approach in this work are also validated by traditional calibration-based methods.

中文翻译：

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根据流动反应器中的光谱数据对反应系统进行快速动力学建模


连续流微反应器越来越多地用于动力学研究，因为它们具有优异的传热和传质特性，并且比传统反应器系统消耗的试剂更少。将在线光谱仪等过程分析工具与这些反应器集成，可以提供有关反应系统的实时信息。尽管通常使用基于校准的方法将光谱数据转换为浓度，然后进行动力学建模，但开发校准模型需要大量时间和资源。在本文中，我们提出了一种免校准方法，其中动力学参数直接从流式反应器获得的光谱数据中估计，而无需纯成分光谱信息。所提出的方法最初使用模拟案例研究进行演示，并在与原位紫外可见分光光度计集成的微反应器中使用两个具有不同复杂程度的示例反应系统进行实验验证。这项工作中提出的免校准方法的结果也通过传统的基于校准的方法进行了验证。