While building compound signatures, you can access extended information about common compounds, view and update details associated with the current compound, and more precisely manage peaks and clusters in complex compounds.
| Menu Location | File > Compound Details... |
| Icon |
 |
Using Compound Details, you can associate information with compound signatures that you build. The information that you enter lets you use the signature with appropriate spectra, display correct information in the Reference Card Panel, calculate accurate concentrations, and manage the contents of your compound library effectively.
Table 8.1. Compound Details
| Compound Name | The name of this compound, as you would like it to appear in the Compound Table in Profiler |
| Compound Author | The author of this compound, as you would like it to appear in the Compound Table in Profiler |
| Magnet Frequency (MHz) | The frequency of NMR spectra, in megahertz (MHz), that this compound is intended to be used with when profiling. |
| Fit Style | Specify whether this compound should use a peak-based or region-based fit style when it is profiled in Profiler. For more details, see “Compound Fit Style”. |
| Sample Concentration (mM) | The concentration of this compound in the sample spectrum that you used as a reference (overlay) when building this compound signature. In millimoles per litre (mM). This value is only used for compounds with the peak-based fit style. |
| Chenomx Compound ID | Chenomx compound ID associated with this compound |
| Pulse Sequence | The pulse sequence used to acquire the sample spectrum that you used as a reference (overlay) when building this compound signature |
| Valid pH | The pH value or range at which you expect this compound signature to be valid |
| Last Modified | The date and time at which this compound was last modified (and saved). |
| UUID | The Universally Unique Identifier used to uniquely identify this compound signature in the compound library. Newer and older versions of this compound should maintain the same UUID, but different compounds should always have distinct UUIDs. |
| Comment | Any text comments associated with this compound signature; you can use this to record any additional information that you consider relevant |
Tips and Tricks
-
For accurate quantification results, consider verifying the sample concentration that you enter using multiple independent techniques.
-
Entering the correct Chenomx Compound ID ensures that information appropriate to the compound appears in the Reference Panel. If your new compound has an ID that isn't recognized by the software, you can use “Reference Card Editor” to create your own reference card.
-
Make sure that any new signature that you create has its own distinct UUID. The UUID is used by Chenomx NMR Suite to identify different versions of the same compound, so only different versions of the same compound should share the same UUID.
The Information Panel is always visible at the bottom of the Compound Builder window. It contains current information about the compound signature as you work on it. It lists clusters and peaks that you have created, describes the elements that you have currently selected and the environment on which your compound is based, and lets you access the edit dialog for individual clusters or peaks.
Tips and Tricks
-
You can select multiple peaks and clusters in the lists in the Information Panel. Hold down the Ctrl or Cmd keys while clicking on the desired peaks and clusters. Use Shift to select a range of peaks or clusters.
-
If you do not have a spectrum overlay, the Information Panel indicates that your compound signature is in the default environment. When you overlay a spectrum, the environment changes to match the overlay.
-
The Information Panel displays a warning if your spectrum overlay does not match the information that you provided in the Compound Details. You need to update the Compound Details to match the overlay or choose a new overlay spectrum to remove this warning.
The Cluster Navigator lets you quickly move among the clusters that you have created in the current compound signature. It appears in the top left corner of the Spectrum Graph as an ordered list of the approximate positions of all the clusters of the compound, in ppm. When you click on a cluster position in the navigator, the Spectrum Graph zooms to provide an optimal view of the cluster. You can also use the Cluster Navigator to move sequentially through the list of clusters in either direction.
How do I display the clusters of a compound in the Spectrum View?
-
Make sure that the Cluster Navigator is visible.
-
Click a cluster position to zoom directly to that cluster. Click the left or right arrow to move sequentially through the list of clusters.
Tips and Tricks
-
Clusters that appear green in the Cluster Navigator are pH sensitive, meaning that their heights, positions, and widths all change with spectrum pH.
-
Click on a cluster and drag along the Cluster Navigator to zoom to multiple adjacent clusters in the Spectrum Graph.