The volume of doublet signals in noesy

[e.kunina]

Hello

I need to get the volume of doublet peaks of NOESY, how can I do this?

I tried to make two separate peaks at the vertices of the doublet and then combine them into a multiplet using “New multiplet” and then estimate the volume using “Estimate current peak volume”, and then it counts the volumes of peaks at the vertices of the multiplet, but the multiplet itself does not. In addition, this multiplet does not appear in the list of peaks.

I also tried to put a peak between two peaks of the doublet, and count the volume of such a peak, but then ccpnmr does not count anything at all and there are None in the volume column in the list of peaks.
I would really appreciate it if someone could help me figure out how to solve this.

[VickyH]

Hi,

this should all work in the latest version. Note that Multiplets are not listed in PeakLists, but in their own MultipletLists (nested underneath a spectrum in the sidebar just below the PeakLists).
If you open a MultipletList in the DropArea , then you will see that for each multiplet in the top table, you will see the peaks that belong to it in the lower table.
When you estimate the volume of your peaks this should be reflected in your PeakList. In the MultipletList the volume of the multiplet is the sum of the volumes of the Peaks that belong to it.
This Screenshot shows a doublet in a Noesy spectrum (bottom), the peaks in the PeakTable including their volumes (top) and the MultipletTable (middle) which shows the Peaks and their volumes and the multiplet and its volume which is the sum of the two peak volumes.

The complicated bit comes when you want to use the Peaks for a structure calculation, as you obviously need to use the Multiplet positions and volumes, not the Peak positions and volumes. I have a macro to help with this situation: it will create a new PeakList with Peaks at the centres of Mutliplets and with the heights/volumes of the Mulitplets rather than the Peaks - this can then be used for a structure calculation. I am still putting together the documentation for this. Once it’s done, I’ll put it into the Macro Library with a link from here.

Vicky