reference data for the demo-compounds used as input for predicting redox potentials by a trained model The file lists redox potentials and oxidized/reduced form for organic molecules undergoing a two-electron/two-proton reduction reaction (M + 2 e- + 2 H+ --> MH2) contains data for 25 organic compounds compiled from various sources in literature uses "|" as a separator column names and explanations ID: abbreviated trivial names e.g. for labelling orig redox potential [V]: original values reported in respective reference solvent: total formula, water (H2O) throughout pH: pH value of electrolyte solution. If not reported, inferred from the concentration of supporting electrolyte supporting_electrolyte: if spefified: total formula, if available; concentration SMILES_ox: molecular structures encoded as (manually assigned) SMILES strings for the oxidized species (M) SMILES_red: molecular structures encoded as (manually assigned) SMILES strings for the reduced species (MH2) ref_electrode: reference electrode the originally reported half cell potential refers to. If not specified, RHE was used as default redox potential vs SHE [V]: In case of missing information, reversible hydrogen electrode (RHE at pH = 0) was assumed, which corresponds to SHE In case of conflicting entries (SHE and pH != 0), we assumed the pH should be accounted for and replaced "RHE" as reference electrode instead of "SHE". "NHE" was treated like "RHE". In case the reference electrode was other than SHE, NHE or RHE, a respective offset was added. This was the case once for Ag/AgCl (assuming saturated solution, offset = 0.210, see respective reference) Finally, the potential values were transferred to SHE according to: E(SHE) = E(RHE) + 0.05913 * pH CAVEAT: Lacking information about individual pKa values, no other correction was made. reference: orginal source