DOI: 10.18419/darus-3572
title: Replication data for analyzing stable water isotopologue transport within soils using fractionation parameterizations

description: Replication data to reproduce the results presented in J. Schneider & S. Kiemle, K. Heck, Y. Rothfuss, I. Braud, R. Helmig, J. Vanderborght (2024) Analysis of Experimental and Simulation Data of Evaporation-Driven Isotopic Fractionation in Unsaturated Porous Media. (Under review) Vadose Zone. The replication data contains numerical data sets generated via the numerical simulator tools DuMuX and SiSPAT-isotope and experimental data published by &lt;a href="https://doi.org/10.5194/hess-19-4067-2015"&gt;Rothfuss (2015)&lt;/a&gt;. Further, this data set provides python scripts and a MatLAB script to reproduce the displayed figures in the linked publication.&lt;br&gt; 

&lt;br&gt; 
Structure of the dataset: 
&lt;ul&gt; 

&lt;li&gt;&lt;b&gt; input_experimental_data.tar.gz&lt;/b&gt;: contains the modified experimental data from Rotfuss et al.(2015). The raw data have been structured and organized to ease the evaluation and the comparison with the numerical simulation. &lt;/li&gt;


&lt;li&gt;&lt;b&gt;input_sispat_data.tar.gz&lt;/b&gt;: contains the numerical results derived by SiSPAT-isotope. This dataset aims to replicate the experiments. 
 &lt;/li&gt;

&lt;li&gt;&lt;b&gt;input_dumux_data.tar.gz&lt;/b&gt;: contains the numerical results derived by DuMuX. This dataset aims to replicate the experiments. 
 &lt;/li&gt;

&lt;li&gt;&lt;b&gt;input_sispat_data_sensitivity.tar.gz&lt;/b&gt;: contains the numerical results derived by SiSPAT-isotope. This dataset contains the data to analyze the model toward its sensitivity to the residual water saturation. 
 &lt;/li&gt;

&lt;li&gt;&lt;b&gt;input_dumux_data_sensitivity.tar.gz&lt;/b&gt;: contains the numerical results derived by DuMuX. This dataset contains the data to analyze the model toward its sensitivity to the residual water saturation. 
 &lt;/li&gt;

&lt;li&gt;&lt;b&gt;evaluation_scripts_comparison.tar.gz&lt;/b&gt;: contains all evaluation scripts to reproduce the figures dealing with comparing DuMuX, SiSPAT-isotope, and the experiments.
 &lt;/li&gt;

&lt;li&gt;&lt;b&gt;evaluation_scripts_sensitivity.tar.gz&lt;/b&gt;: contains all evaluation scripts to reproduce the figures dealing with comparing DuMuX and SiSPAT-isotope in terms of analyzing their sensitivity towards the residual water saturation. 
 &lt;/li&gt;


&lt;/ul&gt;
&lt;br&gt; 
The main focus lies on the folder &lt;b&gt;evaluation_scripts_comparison.tar.gz&lt;/b&gt; and &lt;b&gt;evaluation_scripts_sensitivity.tar.gz&lt;/b&gt; which contains all python scripts which have been used to further post-process all data which are stored in the other folders. 
&lt;br&gt; 
&lt;b&gt;evaluation_scripts_comparison.tar.gz: &lt;/b&gt; 
&lt;ul&gt; 
&lt;li&gt; &lt;b&gt;plot_depthprofiles_H2O18_all.py &lt;/b&gt;: plots the H2O18 isotope concentration over time for various depths, and compares the results for Dumux, SiSPAT-isotope and the experiments. 
 &lt;/li&gt;
&lt;li&gt; &lt;b&gt;plot_depthprofiles_HDO_all.py &lt;/b&gt;: plots the HDO isotope concentration over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. 
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;plot_depthprofiles_Sat_all.py &lt;/b&gt;: plots the Saturation over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. 
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;plot_evaporation.py &lt;/b&gt;: plots the evaporation rate and the cumulative evaporation rate over the regarded time for Dumux, SiSPAT-isotope, and the experiments.
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;plot_evaporation_front.py &lt;/b&gt;: plots the evaporation front for the numerical results derived by Dumux, and compares a fine resolved resolution with different approximation methods. 
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;plot_isotopeprofile.py &lt;/b&gt;: plots the isotope profiles over depth at specific days. The script can compare the solutions between Dumux, SiSPAT-isotope, and the experiments. 
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;plot_isotopeprofile_close.py &lt;/b&gt;: plots a close-up near the soil surface of the isotope profile. This helps to focus on the area of interest. Currently, this only plots the results for Dumux
 &lt;/li&gt;

&lt;li&gt; &lt;b&gt;code_fig_10_11.R &lt;/b&gt;: plots the derivation process of the aerodynamic resistance in SiSPAT-isotope and the isotope profiles for different boundary conditions using SiSPAT-isotope. 
 &lt;/li&gt;

&lt;/ul&gt; 
&lt;b&gt;evaluation_scripts_sensitivity.tar.gz: &lt;/b&gt;
&lt;ul&gt;
&lt;li&gt; &lt;b&gt;plot_depthprofiles_all.py &lt;/b&gt;: compares both numerical models towards their sensitivity to the residual water saturation. 
 &lt;/li&gt;
&lt;/ul&gt;
description: Python, 3.10