Peaks

Show Peak Inspector...

Select this to bring up Peak Analysis Panel that can be used to display and edit information about peaks, including their assignment value, chemical shift positions, widths and intensities.

Add Peak Inspector

More than one peak inspector can be displayed. This will create a new one.

Show Peak Table...

Whereas the Peak Analysis Panel displays information about one peak at a time the Peak Table displays a table of information about every peak in a selected peak list. The table can be sorted and groups of peaks marked for deletion.

Add Peak Table...

More than one peak table can be displayed. This will create a new one.

File
Write List

Write the peak list displayed in the current peak inspector to a text file (.xpk).

Write Aria XML List

Write the peak list displayed in the current peak inspector to a text file in the XML format used by ARIA.

Read List

Read an NMRViewJ format (.xpk) file in.

Make New List

Create a new empty peak list. You will be prompted for the names for the dimensions the list will have. This command is for various advanced uses.

Read All Lists

Read all the peak list files (.xpk) in the current working directory.

Write All Lists

Write all the current peak lists to NMRViewJ format (.xpk) files.

Read Sparky Save File

Read in a text file created with the Sparky save command. A new peak list with the contents of the file will be created.

Edit
Compress

Remove peaks that have been marked for deletion. This is not reversible, and will create gaps in the peak numbering.

Degap

Renumber peaks (after compressing the list) so that there are no gaps in the peak numbering.

Compress and Degap

Combination of compress, followed by degap. Peaks will be permanently deleted, and the list will be sequentially numbered with no gaps.

Delete List

Delete the current list displayed in the peak inspector.

Reference

Display a graphical interface for setting various attributes of the current peak list.

Couple

Display a graphical interface that can be used to collapse multiple peaks separated by defined splittings into a single centered peak.

Cluster

Cluster peaks in the current list based on their chemical shifts in certain dimensions. Dimensions used and the tolerance that determinew whether peaks are clustered are set with a peak template. Peak dimensions that are clustered will have a common resonance id after clustering.

Fit

Not yet active.

Partners

Search all lists for peaks whose chemical shifts (for matching dimensions) are similar (within the id tolerance) of the shifts of the current peak. Matching peaks are listed to console.

Identify

Display the Peak Identification interface. This interface will suggest possible assignments for the current peak based on the chemical shifts of assigned atoms, and distances in the current structures.

Filter

Display the Peak Filtering interface. This interface allows you to delete peaks based on various criteria.

Analyze
HNHA

Display an interface for measuring HN-HA coupling constants as described in Kuboniwa et al. J. Biomol. NMR 4 (1994), 871-878:

HetNOE Analysis

Display an interface for measuring the heteroncuclear NOE using peaks in the current list and two datasets, one with, and one without, the NOE active.

Minimum Chemical Shift

Display an interface for measuring the minimal chemical shift change for each residue in a chemical shift perturbation experiment (typically in the presence of a ligand).

Peak Peak Matching

Display an interface for coming up with the optimal matching of peaks in two different lists.

Atom Peak Matching

Display an interface for cominog up with the optimal matching of peaks in one list with the chemical shift assignments of the current molecule.

Check
Check Pattern

Each peak list can have a set of patterns (like i.hn, i-1.c etc.) for the types of atoms that give rise to the peaks. This command displays an interface used to check the consistency of a peak lists assignments with its patterns.

Check Assignments

Check the assignments of a selected peak list with expected values for the assigned atom types (based on BMRB statistics).

Search Peaks

Display an interface used to search peak lists for peaks based on various criteria.

Integrate
Associate Dataset

Each peak list has an associated dataset. By default this dataset is the one from which the list was originally picked. You can use this command to select a dataset to be assigned to a list.

Get Volumes

For each peak in the list, integrate the intensities over the "footprint" of the peak in the dataset associated with this list.

Get eVolumes

For each peak in the list, integrate the intensities over the optimal elliptical "footprint" of the peak in the dataset associated with this list.

Get Intensities

For each peak in the list get the intensity at the peak center from the dataset associated with this list.

Plot Vol. vs. Intensities

Plot an XY chart with the one symbol for each peak positioned on the X axis at the peaks intensity, and the Y axis at the peaks volume.

Plot Intensities

Sort the peaks by their intensities and plot the peak intensities in decreasing order.

Plot Volumes

Sort the peaks by their volumes and plot the peak volumes in decreasing order.