The Pharma Lab Show Mastering the Intellectual Challenge of Rational Indexing

    For successful rational indexing, you can’t just make a guess and refine. Each unit cell is defined by six parameters, meaning there could be billions of potential solutions. Your probability of being correct is abysmal.

    Your best approach is to use advanced indexing tools. Machine learning can transform rational indexing from an intellectual challenge into the click of a button.

    In this episode, Simon Bates, VP of Science and Technology at Rigaku, speaks with us about the problem that rational indexing solves, its uses in pharma since the 1940s, and near-future breakthroughs that will make it more efficient.

    We discuss:

    • Using diffraction data to identify crystal unit cells
    • How rational indexing reduces the search space
    • Why pharma should focus on identifying crystal unit cells
    • The evolution of advanced indexing tools

    Learn more about SmartLab Studio II software here.
    For more insights into the pharmaceutical industry, subscribe to the show on Apple Podcasts, Spotify, or wherever podcasts are found.
    Check out the Rigaku Pharmaceutical Technologies Showcase for more information on Rigaku's commitment to the pharmaceutical industry

    Simon Bates, Ph. D.
    Simon Bates serves customers as the VP of Science and Technology with Rigaku Americas. Simon Bates received his PhD in Applied Physics from the University of Hull, utilizing Neutron diffraction to study the magnetic properties of rare earth materials. The neutron diffraction work was performed at the Institute Laue Langevin in Grenoble. For his postdoctoral work in the Dept. of Physics at the University of Edinburgh, Simon helped design and build high-resolution triple axis X-ray diffraction systems for the study of solid-state phase transformations. Simon continued his work on high resolution X-ray diffraction systems at both Philips NV and Bede Scientific where he was focused on the development of X-ray diffraction and X-ray reflectivity methods for the measurement and modeling of advanced materials. Before moving to Rigaku, Simon spent the last 15 years working in contract research organizations (SSCI and Triclinic Labs) studying solid state pharmaceutical materials. In particular, he was directly involved in the development of advanced characterization methods for formulated pharmaceutical products based on the analysis of structure (crystalline, non-crystalline, meso-phase, polymorph, salt, co-crystal..), microstructure (texture, strain, crystal size, habit..) and their functional relationships in the solid state. Simon also holds an appointment as an Adjunct Professor at LIU in the Division of Pharmaceutical Sciences where he helps teach a graduate course on solid state materials analysis.