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The University of Southampton
Chemistry

Research project: Light: Automation of Single Crystal Diffraction

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As part of a wider program of advancing methods in combinatorial chemistry we have developed a system for automating the collection and solution of single crystal X-ray structures.

picking a premounted sample from the sample tray
BruNo

BruNo is a Mitsubishi Movemaster RV-1A 6 axis industrial robot with a CR1 controller. It possesses an onboard program detailing the positions of the samples and the location of the goniometer head. At present it enables the automatic collection of 24 samples from loading of pre-mounted crystals to full structure solution and refinement. The system can be run in either unit cell or full data collection mode to carry out general sample screening, rapid data collection, polymorph screening and day to day hands free data collection.

The experiment is driven from our in-house SampleTray GUI. This enables sample selection and input of metadata including sample name and formula etc. It also allows configuration of the experiment type and operational parameters.

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Click on image to enlarge

Screen shot of the software interface

The system is programmed in python to allow the essential incorporation of the collect1 python modules. This makes access possible to the goniometer positioning functions enabling synchronisation of the robot and diffractometer during sample mounting. In addition, through the unique nature of the collect1 suite, manipulation of the core data collection modules is possible. This has greatly facilitated the building of a fully automated data collection program. Thus it has been possible to replace all user inputs with intelligently calculated automatic responses. In addition all graphical output from collect1 has been suppressed.

Related research groups

Characterisation and Analytics
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