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Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
Extent-based kinetic identification using spectroscopic measurements and multivariate calibration
Julien Billeter1, Sriniketh Srinivasan, Dominique Bonvin
1Laboratoire d'Automatique, Ecole Polytechnique Fédérale de Lausanne, Switzerland. julien.billeter@epfl.ch
Analytica Chimica Acta
|March 5, 2013
Summary
This study introduces a method for kinetic modeling using spectroscopic data to predict concentrations, enabling more accurate reaction kinetics identification. This approach enhances the capabilities of extent-based kinetic identification for chemical process analysis.
Area of Science:
- Chemical Engineering
- Reaction Kinetics
- Spectroscopy
Background:
- Kinetic modeling is crucial for understanding and optimizing chemical reactions.
- Traditional methods rely on direct concentration measurements, which can be challenging.
- Spectroscopic data offers an alternative for inferring reaction progress.
Purpose of the Study:
- To adapt extent-based kinetic identification for use with predicted concentrations from spectroscopic data.
- To evaluate the efficacy of this integrated approach in kinetic modeling.
- To demonstrate the method's applicability to both homogeneous and gas-liquid systems.
Main Methods:
- Utilizing spectroscopic data and a calibration model to predict reactant and product concentrations.
- Applying the integral method of parameter estimation within an extent-based kinetic framework.
- Preprocessing data to isolate reaction and mass transfer contributions.
Main Results:
- Successfully predicted concentrations from spectroscopic data for kinetic analysis.
- Demonstrated the feasibility of extent-based kinetic identification using indirectly measured concentrations.
- Validated the approach through simulations of homogeneous and gas-liquid reaction systems.
Conclusions:
- Spectroscopic data, when calibrated, can reliably predict concentrations for kinetic modeling.
- Extent-based kinetic identification is adaptable to concentration data derived from spectroscopic measurements.
- The presented method offers a viable alternative for kinetic analysis, especially when direct concentration measurement is difficult.
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