Revealing the limits of single-particle imaging with orientation disconcurrence
2020
We propose a simple cryptographic scheme for validating diffraction intensity volumes reconstructed using single-particle imaging (SPI) with x-ray free-electron lasers (XFELs) when the ground truth volume is absent. This scheme is based on each reconstructed volumes' ability to decipher the orientations of unseen sentinel diffraction patterns. Here we quantify measures of orientation disconcurrence, inconsistency, and disagreement of this decipherment between two independently reconstructed volumes. We also study how these measures can be used to define data sufficiency and its relation to spatial resolution. This scheme further demonstrates that focusing XFEL pulses into smaller areas yields better reconstruction results when the total number of measured photons in all patterns is constrained, and if the number of patterns sufficiently cover the possible rotations. Importantly, this scheme overcomes critical ambiguities in using Fourier Shell Correlation (FSC) as a validation measure for SPI. Ultimately, we hope our work can inspire information-theoretic reformulations of the resolving power of XFEL-SPI, which will in turn lead to principled frameworks for experiment and instrument design.
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