Open AccessNew methods for indexing multi‐lattice diffraction data
Author(s) -
Gildea Richard J.,
Waterman David G.,
Parkhurst James M.,
Axford Danny,
Sutton Geoff,
Stuart David I.,
Sauter Nicholas K.,
Evans Gwyndaf,
Winter Graeme
Publication year - 2014
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s1399004714017039
Subject(s) - search engine indexing , lattice (music) , scaling , a priori and a posteriori , computer science , diffraction , fourier transform , algorithm , data structure , wedge (geometry) , data mining , optics , mathematics , information retrieval , physics , geometry , mathematical analysis , philosophy , epistemology , acoustics , programming language
A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform‐based methods that is applicable when the unit‐cell dimensions are known a priori . The efficacy of this method is demonstrated with both semi‐synthetic multi‐lattice data and real multi‐lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data‐quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.