Cross Peaks Manager Commands

  ■ Menu

Save

The commands to save/restore the CPM are those found under this menu. It is a good idea to save the CPM in the same folder that holds the managed experiments.

Copy Peaks

The assignments of the frontmost spectrum are copied to the clipboard as text. The result is only visible when you paste it, for example inside a spreadsheet.

Copy Integrals

A variation of the previous command. This time the table also contains the integrals of the peaks, if the user has defined the integration limits. The ideal volumes, obtained either by automatic or manual fitting, always take precedence over the simple integrals. If no fitting has been performed, or if the area has been reset to zero, the simple integrals (sum of the points inside the frame) are reported.

Copy Table

Useful for arrayed experiments. Copies to the clipboard a large table with the volumes of all the assigned peaks in all the managed documents. Read more.

C. S. Perturbation

Copies to the clipboard a table that compares the chemical shifts of the assigned peaks in all the managed documents. The result, useful to measure the Chemical Shift Perturbation, is visible only when pasted in an external document, e. g., a spreadsheet. For heteronuclear experiments.

Calculate Distances

Calculates the distances based on NOESY integrals. The user will give a reference distance and the value of the corresponding integral. The results are stored in a file called “distances.txt” in the same folder that contains the spectrum. iNMR assumes that the volume of a cross-peak is inversely proportional to the 6th power of the distance.
If two nearby peaks are assigned in the same way, they must be enclosed in the same integral region. To be sure that you are using the integrals and not the deconvolutions, select all the cross-peaks with the picker tool and choose the option “Reset Values”.

Move Integrals

Copies the integration limits from the frontmost document to all the other ones, if the latter contain the same peaks assigned. If a peak moves, the integration limits are moved accordingly. For heteronuclear experiments.

Equalize Plots

All the spectra will have the same amplification, after this command. Useful to visually compare the intensity of peaks across different documents.

Paste Peaks

You can paste assignments, copied with the command “Copy Peaks” above, in another spectrum. If the chemical shifts are different, you still need to slightly move the assignments, for example with the command “Move to the Nearest Max” described further below.

Fitting Options

Opens the corresponding dialog.

Remove Duplicates

If two peaks have the same assignment, the older is retained, the newer is removed.

Resonances...

Opens the dialog to manage the resonances. The resonance frequencies are stored separately from the assigned peaks. You can copy and paste the resonances from a manager to another.

  ■ Selection

Delete Selected Assignments

in the frontmost document.

Create Symmetric Counterpart

For homonuclear experiments.

Move to the Nearest Max.

The selected assignments are centered on the peak maximum.

Guess Assignments

Automatically assigns peaks based on the known resonance frequencies stored in the Cross Peaks Manager.

Fit Volumes with Gaussian Bells

Automatic fitting of volumes. You can either select all the peaks or (better) a few of them at a time.

Set the Value of This Integral

When you do not trust automatic fitting, you can do it manually!