NMR Viewer Panel

Plot NMR spectra from a solid state Quantum ESPRESSO calculation. Plot the absolute isotropic chemical shift (σiso) and optionally visualize the full chemical shift tensor of the selected atoms.

To display this panel: click the Tasks button and browse to Materials → Quantum Mechanics → Quantum ESPRESSO → NMR Viewer

To open this panel from the entry group for the results of a Quantum ESPRESSO job, and load the results, use the Workflow Action Menu .

The following licenses are required to use this panel: MS Maestro, Quantum Espresso Interface

  • Features
  • Additional Resources

NMR Viewer Panel Features

View results from option menu

Choose the structure source for the current task.

  • Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace. When this option is selected, the Import button is displayed.
Import button

Click Import to load the included entry from the Workspace into the viewer. The name of the included entry is displayed to the right of the button.

Open New Viewer button

Open a new viewer so you can display a different NMR plot.

Open Viewer for Selected Entries button

Select entries in the Entry List or Project Table, then click this button to open a viewer for each entry. This allows you to view plots for related structures and data.

Select atoms section

Select atoms to plot the chemical shift for. This section contains a standard set of picking tools that you can use to select atoms. All atoms are selected by default.

Atom selection can also be done using the chemical shift table or directly in the Workspace.

Show ellipsoids option

Show ellipsoids in the Workspace for selected atoms. The ellipsoids are visualizations of the full chemical shift tensor of the selected atoms and the non-sphericity of ellipsoids relate to the anisotropy of the atomic shift.

Select elements option menu

The list contains all the unique elements included in the Workspace. Choose the element whose chemical shifts you want to examine. Each selection name has a check box, so you can select multiple items to plot, All, or None.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Plot area

This area displays the isotropic chemical shift, σiso, in parts per million (ppm). Labels for each atom with element type and number are added to each peak, and their corresponding chemical shift values are listed in a table next to the plot. The intensities of the peaks are not calculated, so all calculated shifts are plotted with equal height. By default, the chemical shifts of all atoms are plotted.

Absolute chemical shifts are displayed in this area. For direct comparison with experimental spectra, the relative shift with respect to the reference compound must be considered. Additionally, the predicted spectra do not account for peak broadening and line shape factors typically observed in the experiment.

Chemical shift table

This table lists the atoms (Atom) in the structure and their corresponding isotropic chemical shift (σiso ppm). You can select multiple rows and the selected rows are highlighted in yellow. The chemical shifts of the selected atoms are plotted in the plot area.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Tutorials

Related Topics