Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
Program in Cellular and Molecular Medicine, Boston Children's Hospital, Harvard Medical School , 3 Blackfan Circle, Boston, MA 02115, USA.
IUCrJ. 2015 Mar 20;2(Pt 3):322-6. doi: 10.1107/S2052252515002146. eCollection 2015 May 1.
Serial femtosecond crystallography (SFX) is capable of collecting three-dimensional single-crystal diffraction data using polycrystalline samples. This may dramatically enhance the power of X-ray powder diffraction. In this paper a test has been performed using simulated diffraction patterns. The test sample is a mixture of two zeolites with crystal grain sizes from 100 to 300 nm. X-ray diffraction snapshots by SFX were simulated and processed using the program suite CrystFEL. Identification according to the primitive unit-cell volume determined from individual snapshots was able to separate the whole set of snapshots into two subsets, which correspond to the two zeolites in the sample. Monte Carlo integration in CrystFEL was then applied to them separately. This led to two sets of three-dimensional single-crystal diffraction intensities, based on which crystal structures of the two zeolites were solved easily by direct methods implemented in the program SHELXD.
连续飞秒晶体学（SFX）能够使用多晶样品收集三维单晶衍射数据。这可能会极大地增强 X 射线粉末衍射的能力。在本文中，使用模拟衍射图案进行了测试。测试样品是两种沸石的混合物，其晶粒尺寸为 100 至 300nm。使用 CrystFEL 程序套件模拟和处理 SFX 的 X 射线衍射快照。根据从单个快照确定的原始单胞体积进行的识别能够将整个快照集分为两部分，这两部分对应于样品中的两种沸石。然后在 CrystFEL 中分别对它们进行蒙特卡罗积分。这导致了两组三维单晶衍射强度，在此基础上，通过 SHELXD 程序中实现的直接方法很容易解决了两种沸石的晶体结构。
