Welcome to the RampedPyrox documentation

rampedpyrox is a Python package for analyzing experimental kinetic data and accompanying chemical/isotope compositional information. rampedpyrox is especially suited for comparing kinetic and isotope results from ramped-temperature instruments such as Ramped PyrOx, RockEval, pyrolysis gc (pyGC), thermogravimitry (TGA), etc. This package converts measured time-series data into rate/activation energy distributions using a selection of reactive continuum models, including the Distributed Activation Energy Model (DAEM) for non-isothermal data. Additionally, this package calculates the range of rate/activation energy values associated with each isotope “fraction” and performs necessary isotope corrections (blank, mass balance, kinetic fractionation).

Package Information

Authors:Jordon D. Hemingway (jordon.hemingway@erdw.ethz.ch)
Version:1.0.4
Release:29 May 2023
License:GNU GPL v3 (or greater)
url:http://github.com/FluvialSeds/rampedpyrox http://pypi.python.org/pypi/rampedpyrox
doi:doi

Bug Reports

This software is still in active deveopment. Please report any bugs directly to me.

How to Cite

When analyzing data with rampedpyrox to be used in a peer-reviewed journal, please cite this package as:

Additionally, please cite the following peer-reviewed manuscript describing the deveopment of the package and Ramped PyrOx data treatment:

  • J.D. Hemingway et al. (2017) Technical note: An inverse model to realte organic carbon reactivity to isotope composition from serial oxidation. Biogeosciences, 22, 5099-5114.

If using Ramped PyrOx data generated by the NOSAMS instrument, the following manuscript contains relevant information regarding blank carbon composition, isotope mass balance, and the magnitude of the kinetic isotope effect:

  • J.D. Hemingway et al. (2017) Assessing the blank carbon contribution, isotope mass balance, and kinetic isotope fractionation of the ramped pyrolysis/oxidation instrument at NOSAMS. Radiocarbon, 59, 179-193.

Package features

rampedpyrox currently contains the following features relevant to non-isothermal kinetic analysis:

  • Stores and plots thermogram data
  • Performs first-order DAEM inverse model to estimate activation energy distributions, p(0,E)
    • Regularizes (“smoothes”) p(0,E) using Tikhonov Regularization
      • Automated or user-defined regularization value
  • Calculates subset of p(0,E) contained in each RPO collection fraction
    • Automatically blank-corrects inputted isotope values using any known blank carbon composition
    • Corrects measured 13C/12C ratios for the kinetic isotope effect (KIE) during heating
  • Calculates and stores model performance metrics and goodness of fit statistics
  • Generates plots of thermograms, p(0,E), and E vs. isotope values for each RPO fraction
  • Allows for forward-modeling of any arbitrary time-temperature history, e.g. to determine the decomposition rates and isotope fractionation during geologic organic carbon matruation

Future Additions

Future versions of rampedpyrox will aim to include:

  • Better support for isothermal experimental conditions
  • Non-first-order kinetic models

License

This product is licensed under the GNU GPL license, version 3 or greater.

Indices and tables