期刊
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
卷 78, 期 -, 页码 200-211出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053273322001395
关键词
coherent X-ray diffractive imaging (CXDI); single particles; molecular orientation determination; XFEL
资金
- National Science Foundation, BioXFEL Science and Technology Center [1231306]
- National Science Foundation, Directorate for Biological Sciences [1943448, 1817862]
- Direct For Biological Sciences
- Div Of Biological Infrastructure [1943448] Funding Source: National Science Foundation
- Direct For Biological Sciences
- Div Of Molecular and Cellular Bioscience [1817862] Funding Source: National Science Foundation
This paper describes the modification of the EMC algorithm to use Metropolis Monte Carlo sampling for merging diffraction patterns with multiple missing parameters. Through comparison with the standard EMC algorithm, the effectiveness of this modification is demonstrated.
Single-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as particle orientations. The expand- maximize-compress (EMC) algorithm is highly effective at merging single-particle diffraction patterns with missing orientation values, but most implementations exhaustively sample the space of missing parameters and may become computationally prohibitive as the number of degrees of freedom extends beyond orientation angles. This paper describes how the EMC algorithm can be modified to employ Metropolis Monte Carlo sampling rather than grid sampling, which may be favorable for reconstruction problems with more than three missing parameters. Using simulated data, this variant is compared with the standard EMC algorithm.
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