Ab initio phasing of X-ray powder diffraction patterns by charge flipping

Jinsong Wu, Kurt Leinenweber, John Spence, Michael O'Keeffe

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

A fast and effective ab initio algorithm for determining charge-flipping phases directly from indexed powder diffraction patterns has been developed. An indexed powder X-ray diffraction pattern is in principle equivalent to angle-integrated diffraction data, acquired from a single crystal. The algorithm solves degeneracy problem by applying spherical averaging for overlapping Bragg reflection. Relative intensity ratio of degenerate components were calculated by Fourier transform of the current density estimate in each iteration. The process of peak decomposition and phasing were integrated within the same iteration, and a dynamic support is also used. The algorithm provides a powerful new method for initial phasing of diffraction data. Experimetal results show that the algorithm as a robust tool for the phasing of powder diffraction data, intended for phase identification, and can be applied for more complicated structures such as protein crystal structures.

Original languageEnglish (US)
Pages (from-to)647-652
Number of pages6
JournalNature Materials
Volume5
Issue number8
DOIs
StatePublished - Aug 21 2006

Fingerprint

X ray powder diffraction
Diffraction patterns
diffraction patterns
iteration
x rays
Diffraction
diffraction
Fourier transforms
Current density
Crystal structure
Single crystals
current density
proteins
Decomposition
Proteins
decomposition
Powders
X rays
crystal structure
single crystals

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Ab initio phasing of X-ray powder diffraction patterns by charge flipping. / Wu, Jinsong; Leinenweber, Kurt; Spence, John; O'Keeffe, Michael.

In: Nature Materials, Vol. 5, No. 8, 21.08.2006, p. 647-652.

Research output: Contribution to journalArticle

@article{f77bcb36756f45b1b3af13311ad68779,
title = "Ab initio phasing of X-ray powder diffraction patterns by charge flipping",
abstract = "A fast and effective ab initio algorithm for determining charge-flipping phases directly from indexed powder diffraction patterns has been developed. An indexed powder X-ray diffraction pattern is in principle equivalent to angle-integrated diffraction data, acquired from a single crystal. The algorithm solves degeneracy problem by applying spherical averaging for overlapping Bragg reflection. Relative intensity ratio of degenerate components were calculated by Fourier transform of the current density estimate in each iteration. The process of peak decomposition and phasing were integrated within the same iteration, and a dynamic support is also used. The algorithm provides a powerful new method for initial phasing of diffraction data. Experimetal results show that the algorithm as a robust tool for the phasing of powder diffraction data, intended for phase identification, and can be applied for more complicated structures such as protein crystal structures.",
author = "Jinsong Wu and Kurt Leinenweber and John Spence and Michael O'Keeffe",
year = "2006",
month = "8",
day = "21",
doi = "10.1038/nmat1687",
language = "English (US)",
volume = "5",
pages = "647--652",
journal = "Nature Materials",
issn = "1476-1122",
publisher = "Nature Publishing Group",
number = "8",

}

TY - JOUR

T1 - Ab initio phasing of X-ray powder diffraction patterns by charge flipping

AU - Wu, Jinsong

AU - Leinenweber, Kurt

AU - Spence, John

AU - O'Keeffe, Michael

PY - 2006/8/21

Y1 - 2006/8/21

N2 - A fast and effective ab initio algorithm for determining charge-flipping phases directly from indexed powder diffraction patterns has been developed. An indexed powder X-ray diffraction pattern is in principle equivalent to angle-integrated diffraction data, acquired from a single crystal. The algorithm solves degeneracy problem by applying spherical averaging for overlapping Bragg reflection. Relative intensity ratio of degenerate components were calculated by Fourier transform of the current density estimate in each iteration. The process of peak decomposition and phasing were integrated within the same iteration, and a dynamic support is also used. The algorithm provides a powerful new method for initial phasing of diffraction data. Experimetal results show that the algorithm as a robust tool for the phasing of powder diffraction data, intended for phase identification, and can be applied for more complicated structures such as protein crystal structures.

AB - A fast and effective ab initio algorithm for determining charge-flipping phases directly from indexed powder diffraction patterns has been developed. An indexed powder X-ray diffraction pattern is in principle equivalent to angle-integrated diffraction data, acquired from a single crystal. The algorithm solves degeneracy problem by applying spherical averaging for overlapping Bragg reflection. Relative intensity ratio of degenerate components were calculated by Fourier transform of the current density estimate in each iteration. The process of peak decomposition and phasing were integrated within the same iteration, and a dynamic support is also used. The algorithm provides a powerful new method for initial phasing of diffraction data. Experimetal results show that the algorithm as a robust tool for the phasing of powder diffraction data, intended for phase identification, and can be applied for more complicated structures such as protein crystal structures.

UR - http://www.scopus.com/inward/record.url?scp=33746599546&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33746599546&partnerID=8YFLogxK

U2 - 10.1038/nmat1687

DO - 10.1038/nmat1687

M3 - Article

C2 - 16845419

AN - SCOPUS:33746599546

VL - 5

SP - 647

EP - 652

JO - Nature Materials

JF - Nature Materials

SN - 1476-1122

IS - 8

ER -