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The Hit Analysis module contains three main types of tables. Depending on which View has been selected, you will see different tables.
This table is shown in the upper part of the Hit Analysis module when the View is set to Substances. The table shows one row per Substance (compound) which is part of your screening dataset. The Substance Binding and Displacer Scores are calculated based on the Total Score selection in the Calculation tab of the Settings. You can set this to be the minimum, maximum, standard deviation, mean or sum of the scores observed for all the peaks in that Substance (note that for a 19F screen you typically only have one peak per Substance, so changing this setting won't have any effect). In the Matching tab of the Settings you can similarly set how the Substance Matching Score is calculated by changing the Total Score to min, max or mean.
When you click on a row in the Substances Table, the lower table (a Peak Binding Scores table) will show one row for each peak in the Substance. By default, when you select (click on) a row in the Substances table, the top row of the Peak Binding Scores table will also be selected. This will trigger a linked SpectrumDisplay to navigate to that peak (see our page on Hit Analysis Linked SpectrumDisplays for more information on this). If each Substance only contains one peak (as is often the case for 19F screens), you can simply move down the rows in the Substances Table to view each Substance peak in your linked SpectrumDisplay in turn.
Any item(s) selected in the Substances Table will also be selected in the plot (see our page on Hit Analysis Plots for more information on plots).
This table is shown in the upper part of the Hit Analysis module when the View is set to Samples. The table shows one row per Sample in your screening dataset. The Sample Binding and Displacer Scores are calculated based on the Total Score selection in the Calculation tab of the Settings. You can set this to be the minimum, maximum, standard deviation, mean or sum of the scores observed for all the peaks in that Sample. In the Matching tab of the Settings you can similarly set how the Sample Matching Score is calculated by changing the Total Score to min, max or mean.
When you click on a row in the Sample Table, the lower table (a Peak Binding Scores table) will show one row for each peak in the Sample. By default, when you select (click on) a row in the Sample table, the top row of the Peak Binding Scores table will also be selected. This will trigger a linked SpectrumDisplay to navigate to that peak (see our page on Hit Analysis Linked SpectrumDisplays for more information on this).
Any item(s) selected in the Samples Table will also be selected in the plot.
This table is shown in the lower part of the Hit Analysis module when the View is set to Substances or Samples and it is the only table shown when the View is set to Matches Only. In Matches Only view, the table shows one row per Peak Match in your screening dataset. In Substances/Samples view, the table shows one row per Peak Match in the selected Substances/Samples.
The Peak Binding and Displacer Scores are calculated based on the Engine and Displacer Engine selected in the Calculation tab of the Settings. See our page on Hit Analysis Scores for more information on these options.
Clicking on a row in the Peak Binding Table will trigger a linked SpectrumDisplay to navigate to that set of matched peaks (see our page on Hit Analysis Linked SpectrumDisplays for more information on this).
When you make changes to any of your Settings, the peak positions, Peak Matches or you apply Filters, the tables will need to update to reflect these changes. In the Settings panel the Appearance tab allows you to choose whether you want to auto-update your tables when changes are made to Settings, Peaks or anything affecting the Matching Score or not. Sometimes, auto-update can slow things down because the software is constantly having to recalculate things and you are better off updating manually. Any changes that are not automatically applied will cause the Update button to turn orange. Once you have clicked it to trigger an update, it turns green again. Changes to Filters always need to be applied manually by pressing the Update button (and the Filter button also needs to be on).