Testimonial: University Of Southampton / NCS - XtaLAB mini II

Simon Coles and Peter Horton
University of Southampton / National Crystallography Service

1. What was your main problem you were trying to solve by buying a new system?

The School of Chemistry had a desire to introduce an Undergraduate-level laboratory exercise that involved practical crystallography and provide an environment where Masters-level students could undertake their own learning and research investigations. It was therefore deemed highly important that students could experience the whole process of data collection and structure solution, in order to understand the complexities and particularly to be completely hands-on. It was key to move away from the situation we had, where students were either provided with previously collected data or had to submit a sample to a ‘black box service’ which would return completed structures. Students had to have the opportunity to conduct every step themselves. We thus required a reliable diffractometer that could be used by novices with minimal instruction whilst clearly demonstrating the fundamental elements of the crystallographic experiment.

2. In what role is the diffractometer being used in your institute?

The primary use of the XtaLAB mini is to collect data as part of a 3rd year BSc advanced practical in crystallography, while demonstrating to the students how the crystallographic experiment works. It also forms the basis for training Masters and PhD students in the basic principles and practice of single crystal diffraction before they use the instruments in our more advanced facility. In addition it is used by students to collect data for research projects, thereby relieving pressure on the main facility – these projects would be conducted by undergraduate, masters and PhD students. The National Crystallography Service also uses the instrument a lot for training, education and outreach work - from school children through international visitors/collaborators to visiting groups of PhD student trainees.

3. How has the new diffractometer from Rigaku Oxford Diffraction changed the workflow in your lab?

By concentrating most teaching support on the XtaLAB mini, the primary diffractometers are free to run the local and national services and research we conduct and support. This is particularly important as we need to devote an increasing amount of diffractometer time to weakly scattering samples or more demanding research such as dynamic and high-resolution crystallography. The undergraduate students (although supervised) complete all the procedures themselves, taking ownership of their samples and the resulting data. It is very common for these students to have some initial trepidation and anxiety about using valuable, high powered research equipment, but the approachability of the XtaLAB mini massively reduces this issue.

4. Can you describe a single most important benefit the new instrument brings to your research?

By far the greatest benefit is the huge enrichment and empowerment of the student learning experience. This in-turn produces many more students who are confident enough to run their own crystal structures and who would choose crystallography as part of their future. This is reflected in the highly enthusiastic feedback from our students, e.g.

The crystallography practical was a great way for us as undergraduates to be able to perform something which we had never done in practice before.

The hands-on approach to the experiment really allowed us to further our understanding of the technique as well as increasing our overall analytical ability in lab work.

It was good to see where diffraction patterns come from and to use different machines.

I enjoyed the hands-on experience along with the concept of careful time management. The atmosphere was friendly and comfortable throughout. It made me consider looking into crystallography as a further research topic/career.

Using the single crystal machine was exciting as not many undergrads across the country get to do so.

For student research projects this facility has meant that many more results could be produced, supporting full systematic studies, richer dissertations/theses and in a number of cases journal publications that would otherwise have been difficult to achieve.

These benefits to the student, coupled with the flexibility we now have to innovate in teaching crystallography, led us to write a paper – you can read more about this in: S.J. Coles & L.K. Mapp, “Conducting Reflective, Hands-On Research with Advanced Characterization Instruments: A High-Level Undergraduate Practical Exploring Solid-State Polymorphism”, (2016) J.Chem. Ed., https://doi.org/10.1021/acs.jchemed.5b00071.

5. Which other two or three features of the system are important to you?

  • Simplicity of use, low maintenance and compatibility.
  • It does not take long for anyone to be able to run a sample on their own with just a little supervision – a matter of minutes or a short session and we have even had school children run experiments!
  • Generally, the system can be switched on and runs without needing maintenance or repair every few months, yet it consistently gives suitable quality datasets for learning and ultimately in many cases for publication.
  • The XtaLAB mini looks and feels much like a normal diffractometer, which not only helps explain the principles of the experiment, but also means that skills learnt are highly transferrable. In particular, the CrysAlisPro software is exactly the same as that used in the main research facility on our other diffractometers and this is a huge factor in being able to ‘graduate’ students to more powerful diffractometers in the school.

6. What would you say to anyone considering making a purchase of a new diffractometer? Would you recommend your new system? If so, why?

Make sure you really know what the primary function of the diffractometer is going to be, what type of results you want out of it, who is going to use it and the nature of the majority of crystals to be examined on it. You should be honest with yourself to get the truthful answers to these questions – you are exceptionally unlikely to find a ‘silver bullet diffractometer’ that will do everything optimally.

The XtaLAB mini is an ‘entry’ level system. So, one would not expect it to perform optimally on micron sized crystals, nor should it be expected to constantly be collecting 10+ full datasets a day. However, if it is appropriately specified for a particular purpose, in our case training and education, then we whole-heartedly recommend it.

7. Is there anything you would like to add about your experience of working with Rigaku Oxford Diffraction?

There is very strong support from Rigaku employees when it comes to development, maintenance and repair. We have excellent contacts who can troubleshoot software or hardware issues with any of our diffractometers. These guys will do whatever they can to quickly assess the problem, sometimes fixing it remotely or enabling us to fix it or being clear when it will involve a site visit from an engineer.

Also, there is always a willingness to explore and support new ideas which involve the development of instrumentation and methods (be they teaching or research) – this type of approach is crucial for us.

8. Finally, if you had to sum up your experience in one short sentence, what would you say?

Our demanding and unusual requirements have all been addressed in a collaborative and productive way – enabling us to maintain a position at the forefront of what we do.