iNMR icon

Importing Values into the J Manager

Several internal modules of iNMR can estimate the frequency of a peak, a chemical shift or a coupling constant. Each module shows this information in its own format and can copy it on the clipboard. The J Manager understands all these formats. It's enough to click the icon Paste and the values are added to the table.

 

Importing the Chemical Shifts from a Decoupled 13-C Spectrum

Step 1

Perform a normal peak-picking.

Step 2

Optional: Choose Edit > Copy > List of Peaks.

Step 3

Choose View > J Couplings to open the J Manager.

Step 4

Click the icon extract or, if you have copied the list with step 2, the icon paste.


 

Importing from a Simulated Spectrum

Step 1

Open the simulation document and choose Simulate > Listing. The list of multiplet appears. You can edit it, for example delete the signals you are not interested into.

Step 2

Select All and Copy.

Step 3

Open the J Manager for the document which you want to import the multiplets into (it can be the same document).

Step 4

Click the icon paste.


 

Importing from a Simulated Multiplet

Step 1

Click on the “COPY” button into the simulation module (command: Simulate > Multiplet).

Step 2

Open the J Manager for the document which you want to import the multiplets into (it can be the same document).

Step 3

Click the icon paste.


 

Importing from the Deconvolution (Line Fitting) Module

Step 1

Let's say you have used this module to disentangle two (or more) entangled multiplets. This case can't be handled by the J Manager. We need to simplify the situation and restore it later. To save the current state of the deconvolution module, click its “Copy“ icon and paste the text into an external application, for example TextEdit or Notepad.

Step 2

Return to the deconvolution module. Only (and all) the peaks of a single multiplet must remain. Select the extraneous lines, one by one, and click remove.

Step 3

Click the icon “Copy“.

Step 4

Open the J Manager for the experimental spectrum.

Step 5

Click the icon “Paste“.

Step 6

Copy the text you saved in step 1.

Step 7

Click the icon “Paste“ of the deconvolution module to restore its initial state.

Step 8

Repeat the steps from 2 to 7 for each remaining multiplet.


 

Importing a Singlet with the Contextual Menu

Step 1

Right-click the singlet.

Step 2

From the menu that pops up, choose Create Label.

Step 3

Click the new label to select it.

Step 4

Choose Edit > Cut.

Step 5

Paste into the J Manager.


 

Typing the Values Directly

The internal algorithms of iNMR, so far, believe that all nuclei have spin 1/2. When you see an hydrogen coupled to 14-N or deuterium, it's necessary that you enter the description of the multiplet manually, that is, using the keyboard. First create a new entry with any of the available methods - the initial content doesn't matter - then edit the fields.


 

Importing a Doublet with the Interpolator Tool

Step 1

Select the interpolator from the palette or from the menu Tools or by pressing the key j (lowercase).

Step 2

Holding down the Shift key ⇧, click a peak and drag the mouse to the other peak of the doublet. Leave the mouse. Don't click again! If you accidently click again, repeat this step.

Step 3

Press J (uppercase): a note appears with the central frequency and the separation.

Step 4

Select the note and choose Edit > Cut.

Step 5

Paste into the J Manager.


 

Importing the resonances from a Cross-Peaks Manager

Step 1

Open a Cross-Peaks manager. From the “Actions” menu choose: Resonances.

Step 2

The resonances dialog appears. In the upper-left corner you have a choice of nuclei (H, C or N). Choose what you need. For example: H to copy the proton resonances.

Step 3

Click the button Copy All.

Step 4

Close the dialog.

Step 5

Paste into the J Manager.


It's better to extract a doublet from the peak-picking labels, because that's the only occasion when the J Manager performs a second order analysis. The chemical shift is calculated as the center of mass, not as the average frequency.

Related Topics

Generating the List of Chemical Shifts with the J Manager

 

Web Tutorial

The J Manager as a Center of Gravity