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

Summary, in English

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.

• Author: Carolin Müller; Torbjörn Pascher; Axl Eriksson; Pavel Chabera; Jens Uhlig
• Department/s: Chemical Physics; LTH Profile Area: Nanoscience and Semiconductor Technology; NanoLund: Centre for Nanoscience; LTH Profile Area: Photon Science and Technology
• Publishing year: 2022-06-30
• Language: English
• Pages: 4087-4099
• Publication/Series: Journal of Physical Chemistry A
• Volume: 126
• Issue: 25
• Links: http://dx.doi.org/10.1021/acs.jpca.2c00907
• Document type: Journal article
• Publisher: The American Chemical Society (ACS)
• Topic: Computer and Information Sciences
• Status: Published
• ISBN/ISSN/Other: ISSN: 1089-5639