Replication data for analyzing stable water isotopologue transport within soils using fractionation parameterizations

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Kiemle, Stefanie; Schneider, Jana; Heck, Katharina, 2024, "Replication data for analyzing stable water isotopologue transport within soils using fractionation parameterizations", https://doi.org/10.18419/darus-3572, DaRUS, V1

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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 Rothfuss (2015). Further, this data set provides python scripts and a MatLAB script to reproduce the displayed figures in the linked publication. Structure of the dataset: input_experimental_data.tar.gz: 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. input_sispat_data.tar.gz: contains the numerical results derived by SiSPAT-isotope. This dataset aims to replicate the experiments. input_dumux_data.tar.gz: contains the numerical results derived by DuMuX. This dataset aims to replicate the experiments. input_sispat_data_sensitivity.tar.gz: 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. input_dumux_data_sensitivity.tar.gz: contains the numerical results derived by DuMuX. This dataset contains the data to analyze the model toward its sensitivity to the residual water saturation. evaluation_scripts_comparison.tar.gz: contains all evaluation scripts to reproduce the figures dealing with comparing DuMuX, SiSPAT-isotope, and the experiments. evaluation_scripts_sensitivity.tar.gz: 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. The main focus lies on the folder evaluation_scripts_comparison.tar.gz and evaluation_scripts_sensitivity.tar.gz which contains all python scripts which have been used to further post-process all data which are stored in the other folders. evaluation_scripts_comparison.tar.gz: plot_depthprofiles_H2O18_all.py : plots the H2O18 isotope concentration over time for various depths, and compares the results for Dumux, SiSPAT-isotope and the experiments. plot_depthprofiles_HDO_all.py : plots the HDO isotope concentration over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. plot_depthprofiles_Sat_all.py : plots the Saturation over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. plot_evaporation.py : plots the evaporation rate and the cumulative evaporation rate over the regarded time for Dumux, SiSPAT-isotope, and the experiments. plot_evaporation_front.py : plots the evaporation front for the numerical results derived by Dumux, and compares a fine resolved resolution with different approximation methods. plot_isotopeprofile.py : plots the isotope profiles over depth at specific days. The script can compare the solutions between Dumux, SiSPAT-isotope, and the experiments. plot_isotopeprofile_close.py : 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 code_fig_10_11.R : plots the derivation process of the aerodynamic resistance in SiSPAT-isotope and the isotope profiles for different boundary conditions using SiSPAT-isotope. evaluation_scripts_sensitivity.tar.gz: plot_depthprofiles_all.py : compares both numerical models towards their sensitivity to the residual water saturation.
Subject	Computer and Information Science; Earth and Environmental Sciences; Engineering
Keyword	DuMuX, Isotopologue, SiSPAT-isotope
Related Publication	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
Data Generation	Simulation; Experiment
License/Data Use Agreement	Custom Dataset Terms

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	1 to 7 of 7 Files	Download
	evaluation_scripts_comparison.tar.gz Gzip Archive - 6.6 KB Published Feb 16, 2024 3 Downloads MD5: 88620de19adbd9e7b78bc6d2b6933ea2 Evaluation scripts to plot all figures comparing the experiments with both numerical models	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	evaluation_scripts_sensitivity.tar.gz Gzip Archive - 2.8 KB Published Feb 16, 2024 3 Downloads MD5: cf4bac431680a822df8246928287e4c1 Script to analyze the sensitivity of the numerical models toward the residual water saturation	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	input_dumux_data.tar.gz Gzip Archive - 21.8 MB Published Feb 16, 2024 15 Downloads MD5: 01f65b614a0a35d15e32a61a7117f584 Numerical data derived by Dumux to analyze its parameter sensitivity	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	input_dumux_data_sensitivity.tar.gz Gzip Archive - 1.7 MB Published Feb 16, 2024 4 Downloads MD5: b2445ec89e20747fc915ca91a8e529bc Numerical data derived by DuMuX to analyze its parameter sensitivity	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	input_experimental_data.tar.gz Gzip Archive - 135.0 KB Published Feb 16, 2024 2 Downloads MD5: 1c58b092876874bb40ee810d53e00cb1 Experimental data from Rothfuss et al. (2015) modified for comparison with simulation data	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	input_sispat_data.tar.gz Gzip Archive - 45.4 KB Published Feb 16, 2024 3 Downloads MD5: edad64f6711c33c88848351f9256021b Numerical data obtained by SiSPAT-Isotope replicating the experimental setup	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX
	input_sispat_data_sensitivity.tar.gz Gzip Archive - 20.5 MB Published Feb 16, 2024 2 Downloads MD5: 9b3c39110855db6f62357ce1ce188f33 Numerical data derived by SiSPAT-isotope to analyze its parameter sensitivity	Access File File Access Public Download Options Gzip Archive Download Metadata Data File Citation EndNote XML RIS BibTeX

Citation Metadata

Persistent Identifier	doi:10.18419/darus-3572
Publication Date	2024-02-16
Title	Replication data for analyzing stable water isotopologue transport within soils using fractionation parameterizations
Other Identifier	Software Heritage: swh:1:dir:eb699cedf6988f2630a01cfb9b42a71bc7381a3f;origin=https://git.iws.uni-stuttgart.de/dumux-pub/kiemle2023a;visit=swh:1:snp:8150a88969da6756c91ac97a1a59e7a9f9a810b0;anchor=swh:1:rev:efaac0b4df5d2045dfd80b449f997c3231075e4d
Author	Kiemle, Stefanie (Universität Stuttgart) - ORCID: 0000-0001-7344-0822 Schneider, Jana (KU Leuven) - ORCID: 0000-0002-3644-5146 Heck, Katharina (Universität Stuttgart) - ORCID: 0000-0002-4523-4586
Point of Contact	Use email button above to contact. LH2_RDM (Universität Stuttgart)
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 Rothfuss (2015). Further, this data set provides python scripts and a MatLAB script to reproduce the displayed figures in the linked publication. Structure of the dataset: input_experimental_data.tar.gz: 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. input_sispat_data.tar.gz: contains the numerical results derived by SiSPAT-isotope. This dataset aims to replicate the experiments. input_dumux_data.tar.gz: contains the numerical results derived by DuMuX. This dataset aims to replicate the experiments. input_sispat_data_sensitivity.tar.gz: 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. input_dumux_data_sensitivity.tar.gz: contains the numerical results derived by DuMuX. This dataset contains the data to analyze the model toward its sensitivity to the residual water saturation. evaluation_scripts_comparison.tar.gz: contains all evaluation scripts to reproduce the figures dealing with comparing DuMuX, SiSPAT-isotope, and the experiments. evaluation_scripts_sensitivity.tar.gz: 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. The main focus lies on the folder evaluation_scripts_comparison.tar.gz and evaluation_scripts_sensitivity.tar.gz which contains all python scripts which have been used to further post-process all data which are stored in the other folders. evaluation_scripts_comparison.tar.gz: plot_depthprofiles_H2O18_all.py : plots the H2O18 isotope concentration over time for various depths, and compares the results for Dumux, SiSPAT-isotope and the experiments. plot_depthprofiles_HDO_all.py : plots the HDO isotope concentration over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. plot_depthprofiles_Sat_all.py : plots the Saturation over time for various depths and compares the results for Dumux, SiSPAT-isotope, and the experiments. plot_evaporation.py : plots the evaporation rate and the cumulative evaporation rate over the regarded time for Dumux, SiSPAT-isotope, and the experiments. plot_evaporation_front.py : plots the evaporation front for the numerical results derived by Dumux, and compares a fine resolved resolution with different approximation methods. plot_isotopeprofile.py : plots the isotope profiles over depth at specific days. The script can compare the solutions between Dumux, SiSPAT-isotope, and the experiments. plot_isotopeprofile_close.py : 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 code_fig_10_11.R : plots the derivation process of the aerodynamic resistance in SiSPAT-isotope and the isotope profiles for different boundary conditions using SiSPAT-isotope. evaluation_scripts_sensitivity.tar.gz: plot_depthprofiles_all.py : compares both numerical models towards their sensitivity to the residual water saturation.
Subject	Computer and Information Science; Earth and Environmental Sciences; Engineering
Keyword	DuMuX https://zbmath.org/software/14293 (swMATH) Isotopologue http://purl.obolibrary.org/obo/MS_1002961 (Mass Spectrometry Ontology) SiSPAT-isotope
Related Publication	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
Contributor	Project Member : Rothfuss, Youri Project Member : Braud, Isabelle Supervisor : Vanderborght, Jan Supervisor : Helmig, Rainer
Funding Information	DFG: 327154368 - SFB 1313 DFG: 2531/14-1
Project	SATIN
Depositor	Kiemle, Stefanie
Deposit Date	2023-06-20
Software	Python, Version: 3.10
Related Material	Rothfuss, Y., Merz, S., Vanderborght, J., Hermes, N., Weuthen, A., Pohlmeier, A., Vereecken, H., and Brüggemann, N.: Long-term and high-frequency non-destructive monitoring of water stable isotope profiles in an evaporating soil column, Hydrol. Earth Syst. Sci., 19, 4067-4080, https://doi.org/10.5194/hess-19-4067-2015, 2015.
Related Dataset	Schneider, Jana, 2024, "SiSPAT-isotope code for modelling stable water isotopologue transport within soils", https://doi.org/10.18419/darus-3595, DaRUS, DRAFT VERSION; Kiemle, Stefanie; Heck, Katharina, 2024, "Dumux code for modelling stable water isotopologue transport within soils using fractionation parameterizations", https://doi.org/10.18419/darus-3330, DaRUS, DRAFT VERSION

Process Metadata

Processing Methods

Numerical Modelling
Experiments

Software

DuMuX Version: 3.5 doi: 10.5281/zenodo.6606582 (Wang, Y., Ackermann, S., Buntic, I., Class, H., Coltman, E., Emmert, S., Flemisch, B., Gläser, D., Grüninger, C., Heck, K., Hommel, J., Kelm, M., Kiemle, S., Koch, T., Lipp, M., Mohammadi, F., Pavlov, D., Schneider, M., Schollenberger, T., … Wu, H. (2022). DuMux 3.5.0 (3.5.0). Zenodo. https://doi.org/10.5281/zenodo.6606582)
ParaView Version: 5.10.0 (Ahrens, James, Geveci, Berk, Law, Charles, ParaView: An End-User Tool for Large Data Visualization, Visualization Handbook, Elsevier, 2005, ISBN-13: 978-0123875822)
SiSPAT-isotope Version: 1 CeCILL -B (Isabelle Braud, Thierry Bariac, J.P. Gaudet, Michel Vauclin. SiSPAT-Isotope, a coupled heat, water and stable isotope (HDO and H218O) transport model for bare soil. Part I. Model description and first verifications. Journal of Hydrology, 2005, 309 (1-4), pp.277-300. ⟨hal-02586443⟩)

Engineering Metadata

Data Generation	Simulation; Experiment
Measured Variables	Isotopic composition (HDO, H2O18) (delta) [per mil] Temperature (T) [K] Saturation (S) [m^3/m^3] Evaporation (E) [mm/d]
System Phases	Liquid phase (Components: H2O, HDO, H2O18, air) Gas phase (Components: H2O, HDO, H2O18, air)
System or Phase Components	H2O HDO (Stable water isotopologue with one deuterium atom instead of the second hydrogen atom.) H2O18 (Stable water isotopologue with one oxygen-18 atom instead of the oxygen-16 atom.) Air (Defined as a pseudo component that refers to a gas mixture.)
Flows	Evaporation (Components: H2O, HDO, H2O18) , Position: top of porous medium y= 0.6 m
Boundary Conditions	Flows: top boundary condition (evaporation flux), Parameters: Evaporation (HDO, H2O18, H2O), Heat flux (T) Flows: other boundary condition (no flow)
Boundary Parameters	Evaporation flux (E) [mol/s] Energy flux (T) [K]

Software Metadata (CodeMeta 2.0)

Software Version	1.0
Development Status	Concept
Code Repository	https://git.iws.uni-stuttgart.de/dumux-pub/kiemle2023a/-/tree/main/bin?ref_type=heads
Application Category	Analysis
Programming Language	Python
Operating Systems	Unix
Software Requirements	Python (3.10.12) https://www.python.org/downloads/release/python-31012/ NumPy (1.21.5) https://numpy.org/install/ Matplotlib (3.5.1) https://matplotlib.org/stable/users/installing/index.html
Memory Requirements	low
Issue Tracker	https://git.iws.uni-stuttgart.de/dumux-pub/kiemle2023a/-/issues

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