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.
Authors: | Jordon D. Hemingway ([email protected]) |
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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: |
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 2024-10-22]
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.
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
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
- Regularizes ("smoothes") p(0,E) using Tikhonov Regularization
- 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 versions of rampedpyrox
will aim to include:
- Better support for isothermal experimental conditions
- Non-first-order kinetic models
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
This product is licensed under the GNU GPL license, version 3 or greater.
This software is still in active deveopment. Please report any bugs directly to me at:
[email protected]