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

Müller, Carolin ; Pascher, Torbjörn LU ; Eriksson, Axl LU ; Chabera, Pavel LU and Uhlig, Jens LU (2022) In Journal of Physical Chemistry A 126(25). p.4087-4099
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... (More)

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.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry A
volume
126
issue
25
pages
13 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85133148607
  • pmid:35700393
ISSN
1089-5639
DOI
10.1021/acs.jpca.2c00907
language
English
LU publication?
yes
id
4307369b-e083-4106-bf97-8cde9249c5c6
date added to LUP
2022-09-13 15:12:03
date last changed
2024-06-13 19:23:46
@article{4307369b-e083-4106-bf97-8cde9249c5c6,
  abstract     = {{<p>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.</p>}},
  author       = {{Müller, Carolin and Pascher, Torbjörn and Eriksson, Axl and Chabera, Pavel and Uhlig, Jens}},
  issn         = {{1089-5639}},
  language     = {{eng}},
  month        = {{06}},
  number       = {{25}},
  pages        = {{4087--4099}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry A}},
  title        = {{KiMoPack : A python Package for Kinetic Modeling of the Chemical Mechanism}},
  url          = {{http://dx.doi.org/10.1021/acs.jpca.2c00907}},
  doi          = {{10.1021/acs.jpca.2c00907}},
  volume       = {{126}},
  year         = {{2022}},
}