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

B. R. Mobley, Kevin Schmidt, J. P.J. Chen, R. A. Kirian

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Pages (from-to)200-211
Number of pages12
JournalActa Crystallographica Section A: Foundations and Advances
Volume78
DOIs
StatePublished - May 1 2022

Keywords

  • coherent X-ray diffractive imaging (CXDI)
  • molecular orientation determination
  • single particles
  • XFEL

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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