rampedpyrox 1.0.4

Ramped PyrOx kinetic and isotope analysis

About rampedpyrox

rampedpyrox is a Python package for analyzing experimental kinetic data and accompanying chemical/isotope compositional information. rampedpyrox is especially suited for analyzing results from ramped-temperature instruments such as Ramped PyrOx, RockEval, pyrolysis gc (pyGC), thermogravimitry (TGA), etc. This package converts time-series mass observations into rate/activation energy (E) distributions using a selection of reactive continuum models, including the Distributed Activation Energy Model (DAEM) for non-isothermal data. Additionally, this package correlates modelled rate/E data with measured isotope compositional data and corrects isotopes for kinetic fractionation, if appropriate.

This package was created as a supplement to J.D. Hemingway’s PhD thesis awarded by the MIT/WHOI Joint Program in Oceanography (February 2017), which can be found here.

Package Information

Authors:

Jordon D. Hemingway ([e-mail])

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:

How to Cite

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

• J.D. Hemingway. rampedpyrox: open-source tools for thermoanalytical data analysis, 2016-, http://pypi.python.org/pypi/rampedpyrox [online; accessed 2024-10-25]

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.

Documentation

The documentation for the latest release, including detailed package references as well as a comprehensive walkthrough for analyzing Ramped PyrOx data, is available at:

http://rampedpyrox.readthedocs.io

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

How to Obtain

Source code can be directly downloaded from GitHub:

http://github.com/FluvialSeds/rampedpyrox

Binaries can be installed through the Python package index:

$ pip install rampedpyrox

License

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

Bug Reports

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

[e-mail]