AnalysisScreen Demo

This demo video essentially takes you through all the steps in our AnalysisScreen Introductory Tutorial. It uses a simulated ¹⁹F dataset, but similar steps and tools in AnalysisScreen can also be applied to other experiment type analyses, such as ¹H relaxation-edited, WaterLOGSY and STD experiments.

We start with a set of individual spectra for each Substance (or compound) in the library. We refer to these as Reference Singleton Spectra. There is then a set of Control Mixture Spectra, which are control spectra of only the Substance Mixtures. The Target Mixture Spectra then additionally contain the (protein) target of interest and the Displacer Mixture Spectra also contain a small displacer/competitor compound (used to try and displace any fragments identified as hits, and thus indentify whether they bind at the desired site or not). The displacer spectra are optional, but are included here for completeness.

The main steps involved and described are as follows:

1. Importing the data
2. Peak Picking the Reference Spectra using a pipeline
3. Copying the peaks to the Control, Target and Displacer Mixture Spectra and creating a new screening dataset using a pipeline
   As part of this process, equivalent peaks arising from the same moiety are matched and grouped together across the different spectrum groups.
4. Inspection of the data via tables, filters and graph plotting tools in the Hit Analysis Module
5. Exporting the data and creating reports