This popup allows the user to copy assignments between peak lists, which can be useful when analysing the differences between to spectra under slightly different conditions, and between molecular chains, which can be useful when duplicating a molecular chain in a homo dimer.

Between Peak Lists

The {Between Peak Lists} tab provides the user interface for copying assignments between peak lists. Before copying assignments the user needs to specify the source and target peak lists, and various other options. Good matches between peaks in the source and target peak lists are shown in Source Peaks table. Selecting the matches allows the user to choose to which target peak the assignment is copied in the Target Peaks table using [Assign Selected Target]. Optionally, peaks can be inspected in the spectrum window that is used for following the copying of assignment, in which the peaks are marked.

Global copying of assignments can be done using the [Assign Singly Matched] and [Assign All to Closest] buttons.

The Assignment: Copy Assignments popup (Between Peak Lists).

Source Peak List

Specifies the source peak list from which peak assignments are copied to the target peak list.

Target Peak List

Specifies the target peak list to which peak assignments from the source peak list are copied.

Show Already Copied?

If selected, this option causes peaks that were already copied to the target list to be shown in the Source Peaks table.

Overwrite Assignments?

If selected, this option causes assignments in the target peak list to be overwritten by the assignment in the source peak list.

Follow Peaks?

If selected, selected peak matches are marked and displayed in the spectrum window specified under [Follow window].

Only Good Matches?

If selected, only good matches are displayed in the Source Peaks table. Peaks that have no matches with the specified tolerances are excluded from the displayed list.

Consider Aliased?

If selected, also aliased peaks are considered as good matches.

Follow Window

Specifies the spectrum window in which peaks are marked and centered on selection of a match in the Source Peaks or Target Peaks tables.

Dist. Threshold

Specifies the threshold or maximum of the distance that peaks are allowed to have in order to be considered a match. The distance is calculated using the scale factor for each dimension/nucleus:

distance = sqrt(((x1-x2)/scale factor in x)^2 + ((y1-y2)/scale factor in y)^2)

1H

Scale factor for calculating distances in the 1H dimension.

15N

Scale factor for calculating distances in the 15N dimension.

13C

Scale factor for calculating distances in the 13C dimension.

Source Peaks table

This table lists all the source peaks and information on potential matches of the target peaks to the source peaks.

#

The serial number of the source peak.

Assignment

The assignment of the source peak.

Num. Matches

The number of peak matches for the source peak found in the target peak list.

Closest Distance.

The closest distance in the matching peaks found in the target peak list.

Best Match

The best match, i.e. the match with the closest distance to the source peak, found in the target peak list.

Target Peaks table

This table lists all the matching target peaks for a source peak selected in the Source Peaks table.

#

The target peak serial number.

Assignment

The current assignment of the target peak.

Distance

The distance of the target peak to the source peak.

Assign Selected Target

Copies the assignment from the source peak to the selected target peak.

Assign Singly Matched

Copies the assignments of all the source peaks that have only a single matching target peak (i.e. Num. Matches=1) to the matching target peak.

Assign All To Closest

Copies the assignments of all the source peaks to the closest matching target peak.

Between Molecule Chains

The {Between Molecule Chains} tab provides the user interface for copying assignments between molecule chains. The user needs to specify the source and target molecular chains, and the experiments for which assignments are copied. Depending on the chosen options, assignments can be duplicated or moved.

The Assignment: Copy Assignments popup (Between Molecule Chains).

Source Chain

Specifies the source molecular chain from which assignments are copied to the target molecular chain.

Target Chain

Specifies the target molecular chain to which assignments are copied from the source molecular chain.

Peak Assignments Transfers

This table lists the experiments for which peak assignments are copied from the source to the target molecular chain.

#

The experiment serial number.

Experiment

The experiment name.

Current Chain

The molecular chain from which assignments are copied.

Final Chain

The molecular chain to which assignments are transferred for the given experiment. There are 3 options:

• • If |Final Chain| equals |Current Chain| no action is taken.

  • If |Final Chain| is different from |Current Chain| the assignments are transferred, i.e. moved, from |Current Chain| to |Final Chain|.

  • If |Final Chain| is set to 'Both', the assignments are copied.

Source

Sets the |Final Chain| of the selected experiment to the Source Chain.

Target

Sets the |Final Chain| of the selected experiment to the Target Chain.

Duplicate

Sets the |Final Chain| of the selected experiment to 'Both'.

Between Molecule Chains table 2

This table lists the residues in the source and target (destination) molecular chains. Residues can be selected and enabled or disabled for transfer of assignments.

Source

The residue in the source molecular chain.

Source Resonances

The number of resonances in the spin system of the source residue.

Destination

The residue in the destination molecular chain.

Destination Resonances

The number of resonances in the spin system of the destination residue.

Copy Assignments!

Start copying the assignments between the molecular chains according to the specified options.

Enable Selected

Enables the transfer of assignments for the selected residues.

Disable Selected

Disables the transfer of assignments for the selected residues.