IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images.
IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images.
复制标题
DOI：
10.1107/s1600576716006683
复制
发表时间：
2016-06-01
影响因子：
6.1
通讯作者：
Brunger AT
中科院分区：
文献类型：
--
作者：
Lyubimov AY;Uervirojnangkoorn M;Zeldin OB;Brewster AS;Murray TD;Sauter NK;Berger JM;Weis WI;Brunger AT
An integration optimization, triage and analysis tool (IOTA) is presented, which uses a grid-search approach to maximize the success of indexing and integrating serial X-ray free-electron laser diffraction images. IOTA also includes several useful tools for on-site diffraction data processing. Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images that are obtained. As a result, it is often difficult to determine optimal indexing and integration parameters for the individual diffraction images. Presented here is a software package, called IOTA, which uses a grid-search technique to determine optimal spot-finding parameters that can in turn affect the success of indexing and the quality of integration on an image-by-image basis. Integration results can be filtered using a priori information about the Bravais lattice and unit-cell dimensions and analyzed for unit-cell isomorphism, facilitating an improvement in subsequent data-processing steps.
