A Metropolis Monte Carlo algorithm for merging single-particle diffraction intensities
Category
Published on
Type
journal-article
Author
B. R. Mobley and K. E. Schmidt and J. P. J. Chen and R. A. Kirian
Citation
Mobley, B. R., Schmidt, K. E., Chen, J. P. J., & Kirian, R. A. (2022). A Metropolis Monte Carlo algorithm for merging single-particle diffraction intensities. Acta Crystallographica Section A Foundations and Advances, 78(3), 200–211. https://doi.org/10.1107/s2053273322001395
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.
