Structure Determination From Powder Diffraction Data

Rating:
Summary: Your expert knowledge is needed
Review: Powder diffraction has been around for decades, as a means of determining (or attempting to determine) crystal structure. However, David shows the many advances in recent years, driven principally by ever more powerful computers.

He describes that going from powder data to a crystal structure is often an underdetermined problem, compared to dealing with single crystal samples. Thus many methods have arisen, that basically take intelligent steps or assumptions, to reduce down the manifold possibilities.

He makes a cogent point that all is not yet automated. There is often still a need for you to make an inspired guess, based on your own expert knowledge, while applying the computational tools that have been developed.

The book is well suited for crystallographers, as a good summary of the start of the art.