The idea behind this table is to give a textual listing of a particular subset
of peaks. This table may be shown in two separate contexts; to represent all
the peak entities which may be selected in one or more spectrum window
displays inside Analysis, or it may be used by the various [Show Peaks]
functions inside Analysis. When used for the display of in-spectrum
selections, this table may be opened from the main Analysis menu or via the
“Peak::Selection Table” option of the right-click window (shortcut is “s”).
Also, the contents of this table changes as the selected peaks change, thus
representing the current selection status.
The listed peaks may be from several different spectra of any dimensionality
or type. Putting the peak selection into a table of this kind allows the user
to make easy comparisons and editing of their parameters, e.g in terms of
assignment or intensity, and also provides links to other kinds of
information. For example the user can go from the selected peaks to the
resonances that are assigned to those peaks. Double-clicking on the editable
columns of the table allows many of the parameters to be directly edited,
although discretion is recommended for certain operations like changing
positions and intensity values.
The options above the peak table provide functions that allow the user to
locate and mark peaks within the spectrum display windows. The [Strip
Selected] and [Find Peak] options are used to find particular peaks that have
been selected in the table (with left-click +/- <Ctrl>/<Shift>). The former
sub-divides the locations for separate peaks using strips (window dividers)
and the latter locates only the last selected peak. The [Strip Locations] and
[Go To Position] work in a similar way, except that they use only the
position information from the selected peaks and don’t necessarily display
the actual selected peaks. The idea here is that peak positions can be used to
move the display of any spectrum window that share at least some of the same
kind of isotopes on their axes. For example a 2D 15N HSQC peak can be used to
find an amide position (H & N) in 3D HNcoCA spectrum, thus locating two out of
three axes. This functionality is very useful when some peak lists are used as
“roots” to coordinate others.
The buttons below the main peak table allow the user to edit and view many
types of data associated with the peaks, although many parameters may be
changed by double-clicking in the peak table. Some notable functions include:
[Unalias] which is used to move ‘ghost’ peaks to their real underlying ppm
values by adding or subtracting a whole number of spectrum widths to their
position. This is used when a peak lies outside the normal recorded bounds of
the spectrum but nonetheless still appears within it because as an aliased
signal; [Assign] opens the Assignment Panel to control which resonances
have been linked to the dimensions of the peak; to indicate what caused the
peak. Such assignments may be to the resonances of specific atoms or resonances
that are currently anonymous; [Deassign] clears all of the resonance
assignments to the peak dimensions. This does not affect how the resonances
may be connected to atoms; [Set Details] allows the user to set the “Details”
column for all of the peaks selected in the table with a single operation;
[Propagate Assign] spreads resonance assignments from one peak (the last
selected) to the others selected in the table, which is useful even if not all
of the peak dimensions are the same type, for example when spreading amide H &
N resonances from an HSQC peak to 3D triple-resonance peaks.
If you need the peak positions to be displayed in Hz units or as data point
positions, the “Position Unit” pulldown at the top may be changed.
The [Set Details] function can be handy for marking peaks that cause violations
in a structure calculation and thus need further attention.
Main Panel
Strip Selected: Use the positions of the selected peaks to specify strip locations in the selected window
Find Peak: Locate the currently selected peak in the specified window
Window: Choose the spectrum window for locating peaks or strips
Mark Found: Whether to put a cross-mark though peaks found in a given window
Clone: Clone popup window
Help: Show popup help document
Close: Close popup
Strip Locations: Use the selected peak positions to specify strip positions in a higher dimensionality window.
Go To Position: Use the selected peak position to navigate to a location in a higher dimensionality window
*None*: Choose the higher dimensionality spectrum window to use as a navigation & strip target
Mark Selected: Put multidimensional cross-marks through selected peaks
Position Unit: Choose whether to display peak positions in ppm, Hz or points
Table 1 |
Spectrum |
Experiment:spectrum of peak |
List |
Peak list number |
Peak |
Peak serial number |
Height |
Magnitude of spectrum intensity at peak center (interpolated), unless user edited (Editable) |
Volume |
Integral of spectrum intensity around peak location, according to chosen volume method (Editable) |
Merit |
Figure of merit value for peak; zero: “bad” one: “good” (Editable) |
Details |
User editable textual comment for peak (Editable) |
Fit Method |
Method used to fit the peak location (Editable) |
Vol. Method |
Method used to calculate the peak volume integral (Editable) |
Add: Add a new peak, specifying its position
Edit: Edit the position of the currently selected peak
Unalias: Move the ppm position of a peak a number of sweep withs to its correct aliased/folded position
Delete: Delete the currently selected peaks
Assign: Assign the dimensions of the currently selected peak
Deassign: Remove all assignments from the currently selected peaks
Set Details: Set the details field of the currently selected peaks
Set As Current: Set the peaks selected in the table as the ones selected in the spectrum windows
Resonances: Show a table of resonances assigned to the selected peaks
Deassign Dim: Deassign a specified dimension of the selected peaks
Recalc Fit: Recalculate the center, height and line width of the selected peaks
Recalc Volume: Recalculate the volume of the selected peaks
Show On Structure: Show the assignment connections of the selected peaks on the selected structure
Propagate Assign: Spread the resonance assignments of the peak last selected to all selected peaks
Propagate Merit: Copy the merit value of the last selected peak to all selected peaks
Propagate Details: Copy the details of the last selected peak to all selected peaks