How to setup 1D ¹H Selective gradient NOESY Experiment

This expt. selectively irradiates a specific region of ¹H peaks and observe NOE transfer to the nearby protons within 5 Å in space; for a relatively few resonances’ NOEs identification, this is much faster than running 2D NOESY. In general, the mixing time (d8) can be set to 500 ms for small (< 700 Da) molecules; 150 ms for bigger (> 1500 Da) ones. For middle sized molecules (around 1500 Da), 1D selective ROESY should be run.

  1. Run a good quality 1D PROTON spectrum, optimize p1 (by using macro pulsecal), choose proper o1, ns, and sw. Stay in the current 1D proton data folder, and
  2. Click Acquire → More → select Setup Selective 1D Expts → expend the proper region of the spectrum, click Define Regions → integration mode open, choose the proper peaks region → click Save integration regions → select Save the Region to reg → click Return do NOT save regions → click No
  3. Click Create Dataset → select 1H selective gradient NOESY in the list.
  4. click Accept, a new dataset is created with new EXPNO, ns=32 is good, set proper mixing time (d8) → click Accept, rga and zg will start sequentially for the new dataset acquiring.
  5. After finishing, use .md to compare both spectra.

For example (Strychnine in cdcl3):

Hongwei edited on 11/13/2023