A Unified Framework for Kinetic Parameter Estimation Based on Spectroscopic Data with or without Unwanted Contributions,Industrial & Engineering Chemistry Research

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A Unified Framework for Kinetic Parameter Estimation Based on Spectroscopic Data with or without Unwanted Contributions
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-03-18 , DOI: 10.1021/acs.iecr.8b05273
Weifeng Chen ₁ , Lorenz T. Biegler ₂ , Salvador García Muñoz ₃

Affiliation

Kinetic estimation of chemical reactions is considered to be a crucial step prior to design of a robust, controllable, and safe production process. Spectroscopic measurements are widely used for kinetic analysis. However, there may be unwanted contributions in the measured spectra, which may come from the instrumental variations (such as the baseline shift or distortion) or from the presence of inert absorbing interferences with no kinetic behavior. Here, the kinetic estimation problem with time-invariant contributions is studied in depth, and we derive conditions where the estimation accuracy is not affected by the time-invariant contributions. Moreover, kinetic parameter estimation and separation of time-invariant contributions can be performed simultaneously under proper conditions. Also, an approach for kinetic parameter estimation based on spectra with time-variant contributions is proposed. Finally, a novel unified framework is developed for kinetic parameter estimation when there is no prior information for unwanted contributions.

中文翻译：

带有或不带有有害贡献的基于光谱数据的动力学参数估计的统一框架

在设计稳健，可控和安全的生产工艺之前，化学反应的动力学估算被认为是至关重要的步骤。光谱测量广泛用于动力学分析。但是，在测量的光谱中可能会有不需要的贡献，这可能是由于仪器的变化（例如基线偏移或失真）或由于存在惰性吸收干扰而没有动力学行为引起的。在此，对具有时不变贡献的动力学估计问题进行了深入研究，得出了不受时不变贡献影响的估计精度的条件。此外，动力学参数估计和时不变贡献的分离可以在适当的条件下同时进行。还，提出了一种基于时变贡献谱的动力学参数估计方法。最后，当没有多余信息的先验信息时，就可以开发出一种新颖的统一框架来进行动力学参数估算。

更新日期：2019-05-23

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