Screening Datasets

Screening Datasets are tables containing all the information needed to analyse your screening data in the Hit Analysis module. They are stored in the DataTables part of the sidebar. A key element to these datasets is that they track which peaks are linked (or matched) across your Reference, Control and Target spectra. The matching of peaks (and thus the setup of the datasets) can be done either manually or automatically.

Manual Setup

Open the Hit Analysis module by going to the Screen menu and selecting Hit Analysis or using the shortcut HA. In the DataTable drop-down menu select New Item.... Give your dataset a name and select your Reference, Control and Target (optionally also Displacer) SpectrumGroups. Clicking OK will then add a new DataTable to your sidebar and open the new empty Screening Dataset in the Hit Analysis module.

You can now start to populate your dataset with Peak Matches. Using one or more SpectrumDisplays, select a set of equivalent peaks in your Reference, Control and Target spectra, click on New/Edit Match in the Hit Analysis module and then OK in the pop-up window. This will add a Peak Match to your dataset which should become visible in your Hit Analysis module tables. You can also select multiple peaks in each spectrum and match them in one go (but make sure you have selected the same number of peaks in each spectrum).

Automatic Setup

You can automatically set up a dataset and match your peaks using the Pipelines module. Open the Pipelines module by going to the Screen menu and selecting Pipelines or using the shortcut PI. Double-click on the Set up Screening dataset pipe in the list of Pipes or drag it into the Drop Pipes area. Give your dataset a Run name and select your Reference, Control and Target (optionally also Displacer) SpectrumGroups. If you are using Reference Singleton spectra rather than Reference Mixtures, leave the Reference SpectrumGroup unspecified and select Use Substance referenceSpectra instead. Finally, select the Matching Engine of your choice (we recommend Nearest Match), the correct Experiment Type and whether or not to use AutoScale Control-Target Spectra. Run the pipe(line) by pressing the green Play button. Note that this procedure assumes that you have already copied your peaks from your Reference to your Control/Target/Displacer Spectra. For more information about how to do this, see our Hit Analysis Tutorial.

Creating Subsets

Once you are using a Screening Dataset in the Hit Analysis module you can at any time select a subset of Matches in your tables or the plot and then turn these into a new Screening Dataset. If you right-click on a selected item in the plot, select New from selected, and a new DataTable containing only these matches will be added to your sidebar. It is given a default name which you can change if you wish by double-clicking on it and entering a new name (and comment).

Note that the two datasets are entirely separate. Any flag, deletions or additions in one dataset will not affect the other one.