Importing Values into the J Manager

Several internal modules of iNMR can estimate the peak frequencies, chemical shifts and coupling constants. Each module shows this information in its own format and can copy it to the clipboard. The J Manager understands all these formats. Simply click the icon Paste and the values are added to the table.

 

Importing the Chemical Shifts from a Decoupled 13-C Spectrum

  1. Perform a normal peak-picking.
  2. Optional: Choose Edit > Copy > List of Peaks.
  3. Choose View > J Couplings to open the J Manager.
  4. Click the icon extract or, if you have copied the list with step 2, the icon paste.
 

Importing from a Simulated Spectrum

  1. Open the simulation document and choose Simulate > Listing. The list of multiplets appears. You can edit it, for example delete the signals you are not interested in.
  2. Select All and Copy.
  3. Open the J Manager for the document to which you want to import the multiplets (it can be the same document).
  4. Click the icon paste.
 

Importing from a Simulated Multiplet

  1. Click on the “COPY” button in the simulation module (command: Simulate > Multiplet).
  2. Open the J Manager for the document into which you want to import the multiplets. It can be the same document.
  3. Click the icon paste.
 

Importing from the Deconvolution (Line Fitting) Module

  1. Let's say you have used this module to disentangle two (or more) overlapping multiplets. This case cannot 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 the icon “Copy” and paste the text into an external application, for example TextEdit or Notepad.
  2. Return to the deconvolution module. All peaks, and only those, of a single multiplet must remain. Select the extraneous lines, one by one, and click remove.
  3. Click the icon “Copy”.
  4. Open the J Manager for the experimental spectrum.
  5. Click the icon “Paste”.
  6. Copy the text you saved in step 1.
  7. Click the icon “Paste” of the deconvolution module to restore its initial state.
  8. Repeat the steps from 2 to 7 for each remaining multiplet.
 

Importing a Singlet with the Contextual Menu

  1. Right-click the singlet.
  2. From the menu that pops up, choose Create Label.
  3. Click the new label to select it.
  4. Choose Edit > Cut.
  5. Paste into the J Manager.
 

Typing the Values Directly

At present, the internal algorithms of iNMR assume that all nuclei have spin 1/2. When you see a hydrogen coupled to 14-N or deuterium, it is 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

  1. Select the interpolator from the palette or from the menu Tools or by pressing the key j (lowercase).
  2. Holding down the Shift key ⇧, click a peak and drag the mouse to the other peak of the doublet. Release the mouse button. Do not click again! If you accidentally click again, repeat this step.
  3. Press J (uppercase): a note appears with the central frequency and the separation.
  4. Select the note and choose Edit > Cut.
  5. Paste into the J Manager.
 

Importing the resonances from a Cross-Peaks Manager

  1. Open a Cross-Peaks Manager. From the “Actions” menu choose: Resonances.
  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.
  3. Click the button Copy All.
  4. Close the dialog.
  5. Paste into the J Manager.

It is 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 gravity, 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