KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism

Müller C, Pascher T, Eriksson A, Chabera P, Uhlig J (2022)

Publication Type: Journal article

Publication year: 2022

Journal

Journal of Physical Chemistry A American Chemical Society

Book Volume: 126

Pages Range: 4087-4099

Journal Issue: 25

DOI: 10.1021/acs.jpca.2c00907

Abstract

Herein, we present KiMoPack, an analysis tool for the kinetic modeling of transient spectroscopic data. KiMoPack enables a state-of-the-art analysis routine including data preprocessing and standard fitting (global analysis), as well as fitting of complex (target) kinetic models, interactive viewing of (fit) results, and multiexperiment analysis via user accessible functions and a graphical user interface (GUI) enhanced interface. To facilitate its use, this paper guides the user through typical operations covering a wide range of analysis tasks, establishes a typical workflow and is bridging the gap between ease of use for less experienced users and introducing the advanced interfaces for experienced users. KiMoPack is open source and provides a comprehensive front-end for preprocessing, fitting and plotting of 2-dimensional data that simplifies the access to a powerful python-based data-processing system and forms the foundation for a well documented, reliable, and reproducible data analysis.

Authors with CRIS profile

Carolin Müller

Involved external institutions

Friedrich-Schiller-Universität Jena DE Germany (DE) Lund University / Lunds universitet SE Sweden (SE)

How to cite

APA:

Müller, C., Pascher, T., Eriksson, A., Chabera, P., & Uhlig, J. (2022). KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism. Journal of Physical Chemistry A, 126(25), 4087-4099. https://doi.org/10.1021/acs.jpca.2c00907

MLA:

Müller, Carolin, et al. "KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism." Journal of Physical Chemistry A 126.25 (2022): 4087-4099.

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