On ab initio indexing of Laue diffraction patterns

The Laue method allows for fast pattern acquisition, but its use in structural studies is limited by the complexity of data processing. In particular, automatic ab initio indexing of Laue patterns is not trivial. This paper describes measures improving the effectiveness of indexing software. The first such measure is to adjust the positions of Laue spots on the basis of a mesh of lines fitted in a consistent way. Two other modifications enlarge the set of cells tested as potential primitive lattice cells. The last modification concerns eliminating solutions representing superlattices of the true reciprocal lattice. The impact of using these schemes on the chances of obtaining correct indexing solutions is illustrated. The described procedures can be implemented to create fully automatic software for ab initio indexing of Laue patterns.