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@fas.harvard.edu)
Version:1.0.0
Release:24 July 2017
License:GNU GPL v3 (or greater)
url:http://github.com/FluvialSeds/rampedpyrox

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) An inverse model to realte organic carbon reactivity and isotope composition using serial oxidation. Biogeosciences, in prep.

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