SONAR -- experimental redox potentials for organic compounds undergoing 2-electron/2-proton transfer reactions

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
  1. ID: abbreviated trivial names e.g. for labelling
  2. orig redox potential [V]: original values reported in respective reference
  3. solvent: total formula, water (H2O) throughout
  4. pH: pH value of electrolyte solution. If not reported, inferred from the concentration of supporting electrolyte
  5. supporting_electrolyte: if spefified: total formula, if available; concentration
  6. SMILES_ox: molecular structures encoded as (manually assigned) SMILES strings for the oxidized species (M)
  7. SMILES_red: molecular structures encoded as (manually assigned) SMILES strings for the reduced species (MH2)
  8. ref_electrode: reference electrode the originally reported half cell potential refers to. If not specified, RHE was used as default
  9. 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.
  10. reference: orginal source