Set the search running and analyse the results

•	Hit the Search button at the bottom of the sketcher window then hit Start Search.

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The search results (i.e. a list of CSD entries that contain a substructure that matches the one we’ve sketched) will be displayed in the View Results window. Scroll through the results list and inspect some of the hits. You will notice that some of the hits contain more than one occurrence of our defined fragment: i.e. in the example above, MUQBAB, there are 10 MoCO substructure matches in the complex, each with different MoC and CO distances.

•	We can scroll through each of the hits and view the values for the distances we’ve plotted individually, or alternatively we can read the search results into another software package for further analysis (e.g. Excel or Vista, the latter of which is distributed with the CSD System).

•	Click on the Analyse Hitlist button at the top of the hitlist and pick View in Vista.

 

•	We can import a number of parameters into Vista for inspection (e.g. Rfactor, a measure of the quality of the structure determination) however we’re currently only interested in the parameters we’ve searched for, so hit the View in Vista button again.

•	The Vista interface will display the search results, i.e. the two distances and the associated CSD refcode.

•	Histograms (i.e. a plot of a geometric parameter versus its occurrence) or scattergrams (i.e. a plot of one parameter versus the other) can be plotted using Vista.

•	Generate a scattergram of the MoC distance versus the CO distance. This is done by selecting the grey tabs at the top of the DIST1 and DIST2 columns, then by hitting the Scattergram button in the Data Visualization section of the interface.

 

•	If the scattergram is not in the orientation shown above, hit the Flip Axes button.

•	What do you notice about the plot? There is a linear relationship between the MoC and the CO distances.

•	Plot a linear regression by hitting the Plot Options button, activating the Linear regression button, then hitting OK. This will make it apparent that as one distance increases, the other decreases.