title: SFX analysis of non-biological polycrystalline samples.
abstract: 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.
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Tao
authors.initials: T
authors.lastname: Zhang
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Shifeng
authors.initials: S
authors.lastname: Jin
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Yuanxin
authors.initials: Y
authors.lastname: Gu
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Yao
authors.initials: Y
authors.lastname: He
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Ming
authors.initials: M
authors.lastname: Li
authors.affiliation: Program in Cellular and Molecular Medicine, Boston Children's Hospital, Harvard Medical School , 3 Blackfan Circle, Boston, MA 02115, USA.
authors.forename: Yang
authors.initials: Y
authors.lastname: Li
authors.affiliation: Institute of Physics, Chinese Academy of Sciences , No. 8, South 3rd Street, Zhong Guan Cun, Beijing, 100190, People's Republic of China.
authors.forename: Haifu
authors.initials: H
authors.lastname: Fan
keywords: X-ray powder diffraction; phase identification; serial crystallography; structure solution