Simon Bates, Ph.D.

When performing a solid state screen - whether it be for new crystalline forms (polymorphs, hydrates, solvates, pharmaceutical salts, cocrystals or co-crystals) or disordered forms - there is usually a plethora of data collected on very small non-ideal samples. The use of knowledge in the form of indexed unit cells can help make form identification more robust for lower-quality XRPD screening spectra.

Characterization of a variety of X-ray amorphous materials has shown that different types of local molecular order can exist for organic systems. In silico energy minimization can give potential local structures that might exist in the amorphous state. This approach is efficient, and useful for determining properties such as stability and local molecular order which can aid manufacturing and intellectual property considerations.