DOI: 10.5281/zenodo.14536751
title: Supporting Data to "Joint Partial Least Squares Modeling of Experimental and Computational Data for Electrolyte Prescreening in Lithium Sulfur Batteries"

description: This is the supporting data to 

"Joint Partial Least Squares  Modeling of Experimental and Computational Data for Electrolyte  Prescreening in Lithium Sulfur Batteries"Fritz Wortelkamp[a,b], Christian Wittekind[a], Lilli Busch[a], Simon Weidner[c] and Ingo Krossing*[a,b]

[a] Institute for Inorganic and Analytical Chemistry, University of Freiburg, Albertstr. 21, 79104 Freiburg im Breisgau, Germany. [b] Freiburg Materials Research Center (FMF), University of Freiburg, Stefan-Meier-Str. 21, 79104 Freiburg im Breisgau, Germany.[c] Business Engineering, Swiss Distance University of Applied Sciences (FFHS), Schinerstrasse 18, 3900 Brig, Switzerland.

The folder PLS_files_model_1 includes two R scripts for PLS modelling, the .csv file containing the data used for modelling and the output data produced by the scripts

PLS_Shuttle_Current_dependent.R    -  PLS modeling using the shuttle current as a dependent variablePLS_Shuttle_Current_independent.R -  PLS modeling using the shuttle current as an independent variable

data_meas.csv                                 -  measurement data used for modeling

The folder Cosmo_files contains all .cosmo files used in this study. It contains four subfolders:

solvates                                           - contains .cosmo files for all sulfide species and for TFSI-solvents_calculated_dataset            - contains .cosmo files for all solvents of the calculated datasetsolvents_experimental_dataset       - contains .cosmo files for all solvents of the experimental datasetsolvents_Li_calculated_dataset        - contains .cosmo files for all solvent-Li adducts of the calculated datasetsolvents_Li_experimental_dataset   - contains .cosmo files for all solvent-Li adducts of the experimental dataset

The folder COSMOtherm_results contains the results of the COSMOtherm calculations in two .xlsx files. The compounds are named as follows:

Compound 1                            - solventCompound 2                            - solvent-Li adductCompound 3                            - TFSI -Compound 4                            - LiS8 -Compound 5                            - S8Compound 6                            - S8 2-Compound 7                            - LiS6 -Compound 8                            - S6 2-Compound 9                            - LiS4 -Compound 10                           - S4 2-Compound 11                           - LiS3 -Compound 12                           - S3 2-Compound 13                           - LiS2 -Compound 14                           - S2 2-Compound 15                           - S3.- (radical)

results_calculated_dataset.xlsx     - contains the results of the COSMOtherm calculation for the calculated datasetresults_experimental_dataset.xlsx     - contains the results of the COSMOtherm calculation for the experimental dataset

The folder PLS_files_model_2 contains the R script for the PLS modeling, the input data and the data predicted by the PLS model

calc_data.csv                                    - contains the COSMOtherm data of the calculated dataset for use in PLS modelingmeas_data_independent.csv            - contains the COSMOtherm data of the experimental dataset for use in PLS modelingmeas_data_dependent.csv               - contains the measurement data of the experimental dataset for use in PLS modelingpredicted_data.csv                           - contains predicted data for the calculated datasetPLS_model.R                                    - contains the R script for PLS modelingpredicted_data_filtered.xlsx             - contains the filtered version of the predicted data which was used to find suitable candidates for electrolyte solvents