Supporting Data to "Joint Partial Least Squares Modeling of Experimental and Computational Data for Electrolyte Prescreening in Lithium Sulfur Batteries"

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