Package: rampedpyrox
About rampedpyroxrampedpyroxis a Python package for analyzing experimental kinetic data and accompanying chemical/isotope compositional information.rampedpyroxis 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 InformationAuthors:Jordon D. Hemingway (jordon.hemingway@erdw.ethz.ch)Version:1.0.4Release:29 May 2023License:GNU GPL v3 (or greater)url:http://github.com/FluvialSeds/rampedpyroxhttp://pypi.python.org/pypi/rampedpyroxdoi:How to CiteWhen analyzing data withrampedpyroxto 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 2023-09-28]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.DocumentationThe 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.ioPackage featuresrampedpyroxcurrently contains the following features relevant to non-isothermal kinetic analysis:Stores and plots thermogram dataPerforms first-order DAEM inverse model to estimate activation energy distributions, p(0,E)Regularizes (“smoothes”) p(0,E) using Tikhonov RegularizationAutomated or user-defined regularization valueCalculates subset of p(0,E) contained in each RPO collection fractionAutomatically blank-corrects inputted isotope values using any known blank carbon compositionCorrects measured13C/12C ratios for the kinetic isotope effect (KIE) during heatingCalculates and stores model performance metrics and goodness of fit
statisticsGenerates plots of thermograms, p(0,E), and E vs. isotope values for each RPO fractionAllows for forward-modeling of any arbitrary time-temperature history,e.g.to determine the decomposition rates and isotope fractionation during geologic organic carbon matruationFuture AdditionsFuture versions oframpedpyroxwill aim to include:Better support for isothermal experimental conditionsNon-first-order kinetic modelsHow to ObtainSource code can be directly downloaded from GitHub:http://github.com/FluvialSeds/rampedpyroxBinaries can be installed through the Python package index:$ pip install rampedpyroxLicenseThis product is licensed under the GNU GPL license, version 3 or greater.Bug ReportsThis software is still in active deveopment. Please report any bugs directly to me at:jordon.hemingway@erdw.ethz.ch