This popup allows the user to view and edit all the peak lists and individual peaks in the project. Several tools are available for navigating in spectrum windows based on selected peaks. In addition, synthetic peak lists can be generated from a variety of sources of information, such as chemical shifts and structures.

Peak Lists

The {Peak Lists} tab provides an overview of all the peak lists present in the project, and allows the user to change attributes of the peak lists, create new lists and copy peaks.

The Peaks: Peak Lists popup (Peak Lists).

Peak Lists table

The table containing the peak lists in the project.

Experiment

The experiment name.

Spectrum

The spectrum name.

List

The number of the peak list.

Active?

Specifies whether the peak list is active or not. Only one peak list per spectrum can be active at the same time.

Color

Specifies the color of the peaks in the peak list.

Symbol

Specifies the symbol that is used for drawing the peaks. Options are:

• • +

  • X

No. Peaks

The number of peaks in the peak list.

% Assigned

The percentage of assigned peaks in the peak list.

Details

Details for the peak lists.

Edit Peaks

Opens the {Peak Table} tab of this popup for the selected peak list.

Delete

Deletes the selected peak list after user confirmation.

Add Sister List

Creates a new, empty peak list for the same spectrum (and hence experiment) as the currently selected peak list.

Copy Peaks

Copies peaks from the selected peak list to a another, which the user is prompted to select. The destination list has to have the same isotope dimensions as the source list.

Peak Table

The {Peak Table} tab provides an overview of all the peaks within the selected peak list and allows the user to view, edit and navigate from the peaks.

The Peaks: Peak Lists popup (Peak Table).

Spectrum

Selects the spectrum from which a peak list can then be selected.

Peak List

Selects the peak list to be shown in the peak table.

Make Strips

This option uses the selected peaks to create strips (max 15) at peak positions in the adjacent target window pulldown menu (Window). The y positions of the strips will be the average y position for the selected peaks.

Find Peak

This option centers the view on the selected peak in the spectrum window that is selected in the adjacent in the target window pulldown menu (Window).

Window

This selectd the target window for the [Make Strips] and [Find Peak] buttons.

Mark Found

Selecting this option causes the found peaks to be automatically marked.

Status

This allows the user to restrict the display of peaks from the selected list based on their assignment status. Options are:

• • Any (default)

  • Fully Assigned

  • Part Assigned

  • Unassigned

  • Intra spin system

Structure

Chooses a structure in the current project from which H-H distances are taken. Such distances will only be displayed if the structure is not set to <None> and if the current spectrum has two hydrogen dimensions.

Strip locations

This option uses the selected peaks to create strips (max 15) at locations in the adjacent target window pulldown menu. The y positions of the strips will be the average y position for the selected peaks.

Goto position

This option uses the selected peaks to go to the corresponding locations in the adjacent target window pulldown menu.

Goto position entry

This is the target window pulldown list of the [Strip locations] and [Goto position] buttons. (Needs changing in the new version)

Mark Selected

Marks all selected peaks in the various windows where they occur.

Peak Table table

The table lists all the peaks in the current peak lists, filtered on the criteria set under [Status].

#

The peak number in the peak list.

Shift F1

The chemical shift of the peak in the F1 dimension. Editing this value causes the peak to move in the spectrum window.

Shift F2

The chemical shift of the peak in the F2 dimension. Editing this value causes the peak to move in the spectrum window.

Assign F1

The assignment of the peak in the F1 dimension. Double clicking allows the user to edit the assignment through the Assignment: Assignment Panel popup.

Assign F2

The assignment of the peak in the F2 dimension. Double clicking allows the user to edit the assignment through the Assignment: Assignment Panel popup.

Height

The height or intensity of the peak.

Volume

The volume of the peak.

Line Width F1 (Hz)

The line width of the peak in F1 in Hz.

Line Width F2 (Hz)

The line width of the peak in F2 in Hz.

Merit

The merit (a quality indicator) of the peak.

Details

Peak details entered by the user.

Fit Method

The name of the fitting function that was used when the position and intensity of the peak was calculated from spectral data.

Vol. Method

The name of the method that was used to calculate the volume of the peak. See also Peaks: Peak Finding.

Add

Adds a new peak to the list through the Add peak popup.

Edit

Allows the user to edit a peak through the Edit peak popup.

Unalias

Allows the user to view and edit the aliasing of a peak through the Edit Peak Aliasing popup.

Delete

Deletes the selected peak(s) after confirmation.

Assign

Allows the user to edit the assignment through the Assignment: Assignment Panel popup.

Deassign

Clears all the assignments for the selected peaks after confirmation.

Deassign Dim

Clears the assignment for the selected peaks in the dimension specified in the Dimension number popup.

Recalc Intensities

Recalculates the intensity (height) and volume values of the selected peaks based upon their present position within the spectral data. This option should be used after a peak has been moved or the method of determining its intensity has been changed.

Recalc Line width

Recalculates the line widths of the selected peaks based upon their present position within the spectral data. This option should be used after a peak has been moved or the fit method has been changed.

Show On Structure

Display the assigned atoms and any H-H connections corresponding to the selected peaks on the structure using the Structure: Structure Viewer popup.

Propagate Assign

This option can be used to copy assignments from an assigned peak to other, unassigned, peaks. The assignments are copied where possible and within assignment tolerances, to all of the selected peaks. Any resonances that were assigned to the selected peaks will be assigned to any other valid peak dimension within the selection. Useful for quickly assigning multiple peaks which, for example, derive from the same 15N and 1H amide resonances.

Propagate Merit

Propagates the figure of merit from one peak to a set of other selected peaks.

Synthetic Lists

The {Synthetic Lists} tab provides functionality that allows the user to create synthetic lists from chemical shifts, structure information, by transposing an existing list and from constraints.

The Peaks: Peak Lists popup (Synthetic Lists).

Predict from shifts

Creates a peak list for a selected spectrum based on the chemical shifts in the project.

Spectrum

The spectrum for which the peaks will be predicted and created.

Use unassinged?

Specifies whether to include unassigned resonances in the peak predictions.

Predict from structure

Predicts peaks and creates a peak list based on a structure in the project, using H-H distances within a specified range.

Spectrum

The spectrum for which the peaks will be predicted and created.

Labelling Scheme

Selects the isotope labelling scheme to be used for the prediction of the peaks. See also Molecules: Isotopomer Schemes.

Structure

Selects the structure or ensemble of structures to be used for the peak prediction.

Max dist

Specifies the maximum H-H distance to be considered for the structure based peak prediction.

Min Isotope Fraction

Specifies the minimum isotope fraction in the selected labelling scheme.

Make Transpose List

This function creates a transposed peak list of the source peak list in which 2 dimensions of the same isotope type are swapped. Transposing can only be done on peak lists containing 2 dimensions of the same isotope type. The destination peak list are associated with the same spectrum as the source peak list. 

Source Peak List

Specifies the source peak list for the transposed peak list.

Make from Constraints

This function creates a peak list for the specified spectrum based on structure constraints.

constraintSpectrumPulldown

Specifies the constraint list used for the peak prediction.

Spectrum

The spectrum for which the peaks will be predicted and created.

Distance List

Specifies the distance list used for the peak prediction.