Label Atoms via “Assign” Feature

The atoms in the 2D chemical structures can be assigned to the chemical shifts. Assign atoms by following the next steps:

  1. Select the atoms and shifts you want to assign with Ctrl + left mouse, right click selected atom and select Assign from the popup menu.

    Right click a selected atom to get a popup menu. Select Assign.
  2. Clear assignments by right clicking the atom or shift you want clear and select Clear Assignments from the popup menu.

    If you want to clear assignments, choose Clear assignments in the previously mentioned popup menu.
  3. The assigned atom and shift pairs are highlighted when one them is selected or hovered. J-Couplings are shown over the atoms when the coupled shifts are also assigned.

    Assigned atom and shift pairs are highlighted when one of them is selected or hovered over.
  4. Assignments can be saved by selecting File → Save Atom Assignments. The assignments are also automatically saved when saving parameter file.

    Atom assignment are saved automatically when the parameter file is saved. They can also be saved via File menu.
  5. Hydrogens can also be assigned by showing them first. Show/hide hydrogens by right clicking an atom and select Add Hs or Remove Hs from the popup menu.

    Also hydrogens can be assigned but they need to be shown first.
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