Tegze Miklós, Bortel Gábor
Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Konkoly Thege Miklós út 29-33, Budapest, H-1121, Hungary.
IUCrJ. 2021 Oct 7;8(Pt 6):980-991. doi: 10.1107/S205225252100868X. eCollection 2021 Nov 1.
In single-particle imaging (SPI) experiments, diffraction patterns of identical particles are recorded. The particles are injected into the X-ray free-electron laser (XFEL) beam in random orientations. The crucial step of the data processing of SPI is finding the orientations of the recorded diffraction patterns in reciprocal space and reconstructing the 3D intensity distribution. Here, two orientation methods are compared: the expansion maximization compression (EMC) algorithm and the correlation maximization (CM) algorithm. To investigate the efficiency, reliability and accuracy of the methods at various XFEL pulse fluences, simulated diffraction patterns of biological molecules are used.
在单粒子成像(SPI)实验中,记录相同粒子的衍射图案。粒子以随机取向注入X射线自由电子激光(XFEL)束中。SPI数据处理的关键步骤是在倒易空间中找到记录的衍射图案的取向并重建三维强度分布。在此,比较了两种取向方法:扩展最大化压缩(EMC)算法和相关最大化(CM)算法。为了研究这些方法在不同XFEL脉冲注量下的效率、可靠性和准确性,使用了生物分子的模拟衍射图案。