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Evaluation of the performance of classification algorithms for XFEL single-particle imaging data

机译:XFEL单粒子成像数据分类算法性能的评估

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Using X-ray free-electron lasers (XFELs), it is possible to determine three-dimensional structures of nanoscale particles using single-particle imaging methods. Classification algorithms are needed to sort out the single-particle diffraction patterns from the large amount of XFEL experimental data. However, different methods often yield inconsistent results. This study compared the performance of three classification algorithms: convolutional neural network, graph cut and diffusion map manifold embedding methods. The identified single-particle diffraction data of the PR772 virus particles were assembled in the three-dimensional Fourier space for real-space model reconstruction. The comparison showed that these three classification methods lead to different datasets and subsequently result in different electron density maps of the reconstructed models. Interestingly, the common dataset selected by these three methods improved the quality of the merged diffraction volume, as well as the resolutions of the reconstructed maps.
机译:使用X射线自由电子激光器(XFEL),可以使用单粒子成像方法确定纳米级粒子的三维结构。需要分类算法从大量的XFEL实验数据中挑选出单粒子衍射图。但是,不同的方法通常会产生不一致的结果。本研究比较了三种分类算法的性能:卷积神经网络,图割和扩散图流形嵌入方法。将已识别的PR772病毒颗粒的单颗粒衍射数据组装在三维傅里叶空间中,以进行实际空间模型重建。比较表明,这三种分类方法导致了不同的数据集,从而导致重建模型的电子密度图不同。有趣的是,通过这三种方法选择的公共数据集提高了合并衍射量的质量以及重构图的分辨率。

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