4.1 Article

A Metropolis Monte Carlo algorithm for merging single-particle diffraction intensities

期刊

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

  1. National Science Foundation, BioXFEL Science and Technology Center [1231306]
  2. National Science Foundation, Directorate for Biological Sciences [1943448, 1817862]
  3. Direct For Biological Sciences
  4. Div Of Biological Infrastructure [1943448] Funding Source: National Science Foundation
  5. Direct For Biological Sciences
  6. Div Of Molecular and Cellular Bioscience [1817862] Funding Source: National Science Foundation

向作者/读者索取更多资源

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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