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Transferring Assignments

Transferring Assignments

Here are several ways for you to transfer assignments from one spectrum to another. This may be relevant to you, if you have imported chemical shifts from the BMRB and created a peak list (see the BMRB Import tutorial on how to do this) which you want to use as the basis for the peak list in the spectrum you recorded. Or you may have two spectra recorded under different conditions (e.g. with/without ligand, different temperature, buffer etc.) which means at least some of your peaks have moved and now you want to transfer the assignments from one spectrum to another.

Copying a peak list and moving the peaks

You can copy a peak list from one spectrum to another (as long as the axes match) by dragging a peak list from the sidebar and dropping it onto a spectrum in a spectrum display module. A pop-up will ask you to confirm the peak list you are copying and the target spectrum you are copying it to. It also provides you with options to refit the peaks if you would like. The peaks will then be copied into a new peak list belonging to the target spectrum. Now you can move the peaks to the new correct peak positions by dragging the peaks with the middle mouse button. It is then also worth making sure the peaks are in the correct position using SE (snap to extremum) or RP (re-fit peak with a Gaussian fit - unless you have changed this to a parabolic fit in your Preferences).

This method of transferring your peak assignments is particularly suited to situations where your peaks have either not moved by very much, or only a few peaks have moved.

Copy the assignments with a macro

Alternatively, peak pick your new spectrum in the usual way (e.g. Shift + Ctrl/Cmd + left-drag over the whole spectrum - see the Peak Picking tutorial for more information). You can then use the macro shared here to copy the assignments from one spectrum to another (see our Running Macros tutorial on how to run a macro and link it to a user-defined shortcut). Simply select a peak in your original spectrum which has the assignment you want to copy and the peak in your new spectrum which you want to copy the assignment to (hold down Ctrl/Cmd to select multiple peaks). Now run the macro (e.g. with a user-defined shortcut) and the assignment will be copied over.

This method of transferring peak assignments is well suited to situations in which there are many large differences in peak positions and moving many peaks with the middle-mouse button can become a bit fiddly and tedious.

Dragging NmrResidues or NmrAtoms from the sidebar

You can also make assignments by left-dragging an NmrResidue or NmrAtom from the sidebar onto one or more selected peaks. This could be useful if you want to make assignments based on a printout or table rather than data that you already have in your project. If you have made a mistake, simply undo it with Ctrl + Z (Cmd + Z on a Mac). If you drag an additional NmrResidue/Atom onto the peak, that assignment will be added, too. If you wish, you can select multiple peaks in multiple spectra and/or displays and drag and drop NmrResidues or NmrAtoms onto them all in one go - just make sure you do the drop on top of one of the peaks.

If you drag and drop an NmrResidue or multiple NmrAtoms which contain multiple NmrAtoms of the same isotope type, then you will be presented with a little pop-up box where you can select exactly which NmrAtoms you wish to assign to the peak(s).

Note that if you have not selected any peaks, dragging an NmrResidue or NmrAtoms onto your display will place marks at the chemical shifts associated with the NmrResidue or NmrAtoms. If the NmrAtoms have several different chemical shifts in different Chemical Shift Lists, then all of the chemical shifts will be marked.