How to assign minor population peaks (arising from proline isomerisation)

And if you want to put Gary’s suggestion (which I would also recommend) into practice, then you can create a new NmrChain based on your first one (double-click New NmrChain in the sidebar, and then select Clone from NmrChain). You should probably also create a matching Molecular Chain. You can do right-click on the first Chain and then Clone.

What you’ll then need to do is duplicate all the peak assignments. You should be able to do that with the following macro (make sure you replace A and B with whatever you have as your Chains are called):

for pk in project.peaks:
    if len(pk.assignments) > 0:
        for dim in pk.spectrum.dimensionIndices:
            nalist = []
            axCde = pk.spectrum.axisCodes[dim]
            for na in pk.assignmentsByDimensions[dim]:
                nalist.append(na.pid)
                newNaPid = na.pid.replace('A', 'B')
                newNa = get(newNaPid)
                nalist.append(newNaPid)
            pk.assignDimension(axCde, nalist)

This will duplicate all the peak assignments and then everything will be assigned to both NmrChains. You’ll then just need to go through the peaks which are are distinct between the two and remove the relevant assignment. Probably done most easily with the Peak Assigner.

It’s probably helpful to have your peak labels set to something like ‘short’ rather than ‘minimal’ so that you see the Chain name as part of the assignment in your spectra.

Hope this helps,

Vicky