Is your enhancement request related to a problem? Please describe.
Researchers do CV measurements and get CV spectra with reversible signals. However, some chemists aren't that lucky but often observe irreversible redox events i.e. the duck sleeps and is hiding its head below its feathers, plus might sleep on its back.
While determination of the half-wave potential E1/2 are usually done for reversible redox events by averaging the forward and reverse peak potentials, this is not possible for irreversible oxidations or reductions. One way out is to determine the half-peak potential Ep/2, which is quiet accurate as e.g. shown in https://doi.org/10.1055/s-0035-1561297 .
Determination of the half-wave potential E1/2 is already possible in ChemSpectra. Great feature! Thank you for that! As the inline notation should be generated by ChemSpectra at some point, also half-peak potential Ep/2 should be able to be determined with ChemSpectra.
The current workaround is to pick the peak potential Ep with its peak current Ip. Then check the potential at the half-peak current Ip/2. This potential is the half-peak potential Ep/2, which should be reported. However, in ChemSpectra this is listed in the table in "ox" for negative potentials and "red" being on the side of positive potentials. To get the Ep/2 to the E1/2 column, one could iteratively shift "ox" (or "red") until until this value is shown in the E1/2 column. I added a Video to illustrate this:
The table also provides ΔEp for this, which does not make sense. One could report the half-peak current Ip/2 instead, but the values of the currents depend on scan rate as well as concentration. Currently, I would stat that it does not make any sense to report this.
Describe the solution you'd like
Users should be also able to determine half-peak potentials Ep/2. Initially, the table needs another column with label Ep/2.
Next to the little green+ sign, to add another line to the table, there should be a label "E1/2" to generate a new line as it is currently generated.
Next to this little green + sign, should be another green + sign with label "Ep/2". If this is pressed, a new line in the table is generated. Users then may select "Ox" or "Red", depending on which side of the ordinate (y-axis) they are and pick a peak with its peak potential Ep and peak current Ip. The other field "Ox" or "Red" should stay empty or "nb", respectively.
Then, the the field in the column Ep/2 should be automatically filled with P = Ip/2 = Ip / 2. No ΔEp needs to be calculated i.e. the corresponding field in the column should stay empty or with "nd".
Is your enhancement request related to a problem? Please describe. Researchers do CV measurements and get CV spectra with reversible signals. However, some chemists aren't that lucky but often observe irreversible redox events i.e. the duck sleeps and is hiding its head below its feathers, plus might sleep on its back.
While determination of the half-wave potential E1/2 are usually done for reversible redox events by averaging the forward and reverse peak potentials, this is not possible for irreversible oxidations or reductions. One way out is to determine the half-peak potential Ep/2, which is quiet accurate as e.g. shown in https://doi.org/10.1055/s-0035-1561297 .
Determination of the half-wave potential E1/2 is already possible in ChemSpectra. Great feature! Thank you for that! As the inline notation should be generated by ChemSpectra at some point, also half-peak potential Ep/2 should be able to be determined with ChemSpectra.
The current workaround is to pick the peak potential Ep with its peak current Ip. Then check the potential at the half-peak current Ip/2. This potential is the half-peak potential Ep/2, which should be reported. However, in ChemSpectra this is listed in the table in "ox" for negative potentials and "red" being on the side of positive potentials. To get the Ep/2 to the E1/2 column, one could iteratively shift "ox" (or "red") until until this value is shown in the E1/2 column. I added a Video to illustrate this:
https://github.com/ComPlat/chemotion_ELN/assets/85482437/491c4a57-42d2-43e4-92a8-94b218b7290e
The table also provides ΔEp for this, which does not make sense. One could report the half-peak current Ip/2 instead, but the values of the currents depend on scan rate as well as concentration. Currently, I would stat that it does not make any sense to report this.
Describe the solution you'd like Users should be also able to determine half-peak potentials Ep/2. Initially, the table needs another column with label Ep/2.
Next to the little green+ sign, to add another line to the table, there should be a label "E1/2" to generate a new line as it is currently generated.
Next to this little green + sign, should be another green + sign with label "Ep/2". If this is pressed, a new line in the table is generated. Users then may select "Ox" or "Red", depending on which side of the ordinate (y-axis) they are and pick a peak with its peak potential Ep and peak current Ip. The other field "Ox" or "Red" should stay empty or "nb", respectively.
Then, the the field in the column Ep/2 should be automatically filled with P = Ip/2 = Ip / 2. No ΔEp needs to be calculated i.e. the corresponding field in the column should stay empty or with "nd".
Best, Tillmann