Process NMR-data with Mestrenova (complete guide)

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Mestrenova is by far the best programm to process NMR-data. It is easy to use and allows efficent data processing. Here you will find a full video guide and a summary of the most important tools.

Import NMR-data

  • Drag and drop your zip-file or folder into the Mestrenova screen
  • or go to the top menu and select: File > Open... > Select your zip-file

Phase and reference your spectrum

Automatic Phase correction symbol Automatic Phase Correction

If the baseline and signals look all waivy, you can click on the Automatic Phase Correction icon and either
  • press Automatic...
  • or, if this is not sufficient, press Manual Correction (Shortcut: Shift+P), and drag on the blue area. Play around with holding the right or the left mouse button, until your baseline is flat.

Baseline Correction icon Automatic Phase Correction

If you want to flatten your baseline, press the Baseline Correction icon and
  1. press Baseline Correction... (Shorcut: B)
  2. Select a method (I recommend the Whittaker Smoother) and press Ok

Reference Icon Reference

The next step is to pick a reference signal for your spectrum. Usually, you pick the TMS-signal which is supposed to be on the far right of your spectrum. If you have silicon in your compound, or if the TMS-signal is not visibile, you can also do the following with a solvent peak.
  1. Press Z and zoom into the TMS-signal at about 0 ppm
  2. press L or select the Reference icon and click Reference
  3. Hover over the signal. A red crossbar should appear, click the peak of your TMS-signal.
  4. At "New Shift: " type in 0 ppm or go to "Solvents>>" and select "TMS"(If you reference on a solvent signal, pick your respective solvent here). Press Ok

Process your data

Peak Picking Icon Peak Picking

Now, as the spectrum has been calibrated, we need to process our data. The first step is to pick all relevant peaks.
  1. If you have a very clean spectrum, go to the Peak Picking icon and click on "Automatic" (not recommended)
  2. Else, press the icon and select Peak by Peak (Shortcut: Cmd+K)
  3. Select the peaks you want to pick. If you have to zoom into an area, press Z, zoom onto the area, press Cmd+K, pick the peaks, press F and repeat for the remaining peaks.
  4. If you want to delete a peak, press the icon and select Delete Manually (Shortcut: Shift+Cmd+K) and drag over the peaks you want to delete

Integrate Icon Integration

The next step is to integrate the signals.
  1. Zoom into the respective area (Z)
  2. Click on the Integration icon and select Manual (Shortcut: I)
  3. Drag over the signal you want to integrate and continue for all relevant signals
  4. To callibrate the integrals, right-click the integration bar (above the ppm-scale) and click Edit Integral...Integration bar to calibrate the current integral
  5. Now you can either set the value for the integral you selected (change Normalized value to e.g. 3 for a methyl group) or change the total value for all integrals (change Total value to the total amount of hydrogens in your compound, e.g. 8 if your compound is toluene)
  6. If you want to get rid of the integration curve above your signals, click the Integration icon and deselect Integral curves

Multiplet icon Select multiplets

Usually, you have to list the coupling value of every multiplet in your spectrum.
  1. Click on the Mulitplet icon and select Manual (Shortcut: J)
  2. Drag over all multiplet peaks
  3. If you have two overlapping multiplets, you can select/ deselect a multiplet peak by clicking on the Multiplet icon and selecting Add Multiplet Peak. Now you can select/ deselect the multiplet peaks until you get the multiplets right.

Export your data

Export the whole spectrum

You will always export what is visible in your window. If you want to export the whole spectrum, press F and zoom into the relevant area (Z)
  • Select your spectrum, press Cmd+c and paste it into your Word-document or similar
  • or go to the top menu, go to File>Export to pdf...

List data

If you want to have a list of your NMR data, go to the top menu and go to
  1. View>Tables...
  2. Select the data you want to list under the NMR area
  3. For example, check Multiplets and Peaks and press Ok
  4. Export the tables by clicking Copy Multiplets/ Peaks
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