SCINE KiNetX

Philosophy of SCINE KiNetX

The primary objective of SCINE KiNetX is to model the kinetics of complex chemical reaction networks combined with rigorous uncertainty quantification. This is necessary to discover product distributions and reaction mechanisms and to evaluate their reliability. Besides routine kinetic analysis of arbitrary reaction networks, KiNetX can be utilized to steer the exploration of chemical reaction space to accelerate this exploration, by steering the exploration away from species which are kinetically irrelevant.

Technical Details

SCINE KiNetX 1.0.0 is implemented as an easy-to-use package for MatLab. It should run with any recent version of MatLab.

SCINE KiNetX 2.0.0 (and later versions) is a complete reimplementation in C++, featuring Python bindings.

Current Features

  • Fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks
  • Identification and elimination of kinetically irrelevant species to simplify a reaction network
  • Sensitivity analysis of species concentrations with respect to changes in rate constants
  • Propagate uncertainty through all steps of kinetic analysis

Download

SCINE KiNetX is distributed as an open source code. You can download version 1.0.0 here. For versions 2.0.0 and later, please visit our GitHub page to download it.

Future Releases

  • A variety of further improvements

Documentation

For documentation on version 1.0.0, please see the source code and the paper describing KiNetX 1.0.0.

For versions 2.0.0 and later, documentation is available for the C++ library.

Support

Despite intense testing of the program, questions may arise with respect to the usage of SCINE KiNetX. Do not hesitate to contact the developers via scine@phys.chem.ethz.ch in case of any questions and suggestions.

References

  • Primary reference for KiNetX 3.0.0:
    M. Bensberg, J. Proppe, P. L. Türtscher, J. P. Unsleber, M. Reiher, "qcscine/kinetx: Release 3.0.0 (Version 3.0.0)", Zenodo, 2024. DOI
  • In addition, we kindly ask you to cite the following article and the primary reference for KiNetX 1.0.0 (see below) when using KiNetX:
    M. Bensberg, M. Reiher, "Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application", arXiv:2212.14135 [physics.chem-ph], 2022.
  • Primary reference for KiNetX 1.0.0:
    J. Proppe, M. Reiher, "Mechanism Deduction from Noisy Chemical Reaction Networks", J. Chem. Theory Comput., 2019, 15, 357. DOI