Compound Sets are groupings of compounds from your compound library that you can use in Profiler. You can create them either by selecting specific compounds or by defining specific rules (Smart Compound Sets). Library Manager includes a number of tools to help you manage your compound sets.
| Menu Location | View > Sidebars > Left Sidebar > Compound Sets |
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| Menu Location | View > Sidebars > Right Sidebar > Compound Sets |
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The Compound Sets view in the Sidebar contains a list of the currently defined compound sets and lets you interact with them by displaying their contents or editing them.
How do I display the contents of a compound set?
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Open the Compound Sets view in a Sidebar.
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Select the set in the Compound Sets view. The contents of the set appear in the Compound Table.
Tips and Tricks
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You can select and drag compounds onto a blank part of the Compound Sets view to create a new compound set.
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You can drag compounds onto a Compound Set in the Compound Sets view to add them to the set. You cannot drag compounds onto Smart Compound Sets.
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You can rename compound sets directly in the Compound Sets view. Click on the name of a selected set, type the new name, and press Enter to accept the new name.
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Several operations involving compound sets are available by right-clicking on them in the Compound Sets view.
Some compound sets are created and removed automatically by Chenomx NMR Suite. These sets cannot be edited or deleted, and their contents are automatically updated whenever you add or remove compounds from your library.
For example, a compound set will be created for each available magnet frequency when any of the Chenomx Reference Compounds are added to your compound library. The names of these new compound sets will include their associated magnet frequency, as well as the version numbers of the Chenomx Reference Library that their compounds belong to.
The Custom Compounds set is another type of automatic compound set. It contains all of the custom compounds in your library (recall that custom compounds are compounds that you created with Compound Builder.) This compound set will appear automatically the first time you add a custom compound to your library.
Tips and Tricks
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A version history of changes to the reference compounds in the Chenomx Reference Library is available on our website at http://www.chenomx.com/compounds.
Related Topics
You may need to create a compound set that does not change as you add new compounds to your library. For example, analysis of an extended dataset may require profiling a fixed set of compounds to help ensure a consistent analysis, or you may want to profile only a specific group compounds. By using a Compound Set, you can include arbitrary compounds on a per-compound basis, hand-picking the members of the set to suit your needs.
| Menu Location | File > New Compound Set... |
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How do I create an new, empty Compound Set?
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Click New Compound Set.
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Enter a name for the new Compound Set.
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Start adding compounds from your library or other compound sets.
How do I create a new Compound Set containing specific compounds?
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Select a compound or group of compounds in the Compound Table.
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Click New Compound Set.
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Enter a name for the new Compound Set.
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Alternately, drag the selected compounds onto an empty space in the Compound Sets view.
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Alternatively, right-click on a selected compound or group of compounds in the Compound Table, and click Add to New Compound Set.
| Menu Location | File > New Compound Set from Profile... |
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How do I create a new Compound Set containing all the profiled compounds in a .cnx file?
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Click New Compound Set from Profile....
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Use the Add Files or Add Folder buttons as many times as desired to select one or more
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Alternately, drag and drop one or more
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Enter a name for the new Compound Set, or keep the name that is already suggested.
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Click OK to create a new Compound Set, which will contain all the compounds that have been profiled in any of your selected
.cnxfiles.
| Menu Location | Library > Selected Compounds > Add to [Compound Set] |
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How do I add compounds to an existing Compound Set?
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Select a compound or group of compounds in the Compound Table.
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Click Add to [Compound Set] to add the compounds to an existing set.
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Alternately, drag the selected compounds onto the name of the Compound Set in the Compound Sets view.
| Menu Location | Library > Selected Compounds > Remove |
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How do I remove compounds from a Compound Set?
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Select the Compound Set from which you would like to remove compounds in the Compound Sets view.
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Select the compounds that you would like to remove in the Compound Table.
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Click Remove.
Tips and Tricks
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When the contents of any compound set change, usually because you've added or removed compounds from your library, the compound set's icon 'pulses' for a couple seconds.
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When you add new compounds to your library, you can choose to track those compounds by creating a new Compound Set containing only the newly added compounds.
In Library Manager, you can create Smart Compound Sets based on rules that choose specific compounds from your library. Smart Compound Sets automatically update to reflect changes in your library. For example, if you add new compounds to your library, they immediately appear in any Smart Compound Sets whose rules they match.
Simple rules might be "all compounds that I can use to profile 800 MHz spectra" or "all compounds with a region-based fit style." However, you can also use Smart Compound Sets to select "all compounds useful for profiling 600 MHz spectra, with a valid pH range from 5.54 to 8.39, with a molecular weight less than 300 g/mol and whose name starts with the letter 'a'." You can be as specific or as general as you like. You can also merge results from existing Compound Sets, selecting "compounds that are in Set A, but not in Set D."
Smart Compound Sets can help you focus on just the compounds that you are interested in, without having to worry about updating the sets as you add new compounds to your library or update existing compounds.
| Menu Location | File > New Smart Compound Set... |
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How do I create a new Smart Compound Set?
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Open the New Smart Compound Set dialog.
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Enter a name for the new Smart Compound Set.
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Enter the desired magnet frequency for the Smart Compound Set.
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Use the drop-down menus to define any additional search rules that you would like to apply to the Smart Compound Set. Use the + buttons to add new rules, and the - buttons to remove existing rules.
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Click OK.
| Menu Location | File > Edit Smart Compound Set... |
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How do I edit a Smart Compound Set?
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Select a Smart Compound Set in the Compound Sets view.
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Click Edit Smart Compound Set.
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Make any desired changes to the name of the set, magnet frequency restriction, or filters.
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Click OK.
Tips and Tricks
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You cannot manually add compounds to a Smart Compound Set. Only compounds in your library that match the rules that you define in the Smart Compound Set appear in the set. Use Edit Smart Compound Set to modify the compounds appearing in a Smart Compound Set.
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Smart Compound Sets update automatically as the contents of your library change. When you add a new compound to your library, it appears in any Smart Compound Set whose rules it matches, even if you created the Smart Compound Set before you added the new compound.
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If the contents of any Smart Compound Set changes, usually because you have added or removed compounds from your library, the set's icon in the Sidebar 'pulses' for a couple seconds.
You can rename Compound Sets or Smart Compound Sets after you have created them.
| Menu Location | File > Rename Compound Set... |
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How do I rename a compound set?
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Select a compound set in the Compound Sets view.
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Click Rename Compound Set.
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Enter a new name for the set.
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Press Enter.
Tips and Tricks
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Click on the name of a selected compound set, or right-click on the name of a compound set and select Rename to rename the set.
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You can rename a Smart Compound Set via the Edit Smart Compound Set dialog.
Related Topics
You can remove compound sets when you no longer need them.
| Menu Location | File > Remove Compound Set... |
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| Menu Location | Library > Remove Compounds > [Compound Set] |
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How do I remove a compound set?
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Select a compound set in the Compound Sets view.
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Click Remove Compound Set.
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You will be given the option to permanently remove all compounds in this set from your library.
Tips and Tricks
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Right-click on the name of a compound set and select Remove to remove the set.
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You can also click Remove Compounds > [Compound Set]. This will remove all compounds in this set from your library AND remove the chosen compound set.
Related Topics