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Organising Spectra with Spectrum Groups

Organising Spectra with Spectrum Groups

All spectra that you add to your project will be placed in the Specta section of the left-hand side bar. They appear in the order in which you added them to the project. If you have lots of spectra, the list can quickly become rather long and finding your spectra can become tedious. One possibility is to find your spectra using the Search Box. Alternatively, you can organise your spectra by placing them into Spectrum Groups.

Spectrum groups can contain as many spectra as you want and any one spectrum can be part of as many spectrum groups as you like. So you can create groups to keep apart the spectra from different constructs, or those recorded for assignment and those for structure calculation, or RDC, PRE or other data recorded on different samples. Or you can group a series of spectra, such as titration and relaxation data, which will also help you analyse the spectra later.

Creating a Spectrum Group

You can create a spectrum group by going to Spectrum / Spectrum Groups..., typing SS or double-clicking on New Spectrum Group nested below Spectrum Groups in the left-hand sidebar. Alternatively, select the spectra in the sidebar that you would like to place into a new spectrum group and then right-click and select Make SpectrumGroup from Selected.

At the top of the New Spectrum Group pop-up you can give your spectrum group a name. Then select spectra on the left-hand side and drag to the right in order to add them to the spectrum group. You can re-order the spectra in the spectrum group by dragging them up and down. Remove a spectrum from the spectrum group again by dragging it back to the left-hand side.

If you wish, you can adjust the contours or add a variable associated with each spectrum, e.g. you if you are grouping a set of spectra in a series (e.g. relaxation data or a titration series).

Editing a Spectrum Group

Bring up the Edit Spectrum Group pop-up by going to Spectrum / Spectrum Groups..., typing SS or double-clicking on a spectrum group in the sidebar. You can now change the name of your spectrum group, add or remove spectra, change the order of spectra and make changes to contours or your series variables.

Using Spectrum Groups

You can access and manipulate your spectra from within the Spectrum Group part of the sidebar in exactly the same was as you do from within the Spectra part. Double-clicking on a spectrum will bring up the Spectrum Properties dialog and dragging one or more spectra into the Drop Area will open them in spectrum display modules.

In addition to these normal manipulations, you can also open all spectra in the spectrum group as a single spectrum (they will have a single button in the Spectrum Toolbar). Simply drag the spectrum group name from the sidebar into the drop area. This behaviour was designed with 1D screening data in mind, but other users might find this useful, too.