Title:
INDEXING METHOD FOR CRYSTALLINE POWDER DIFFRACTION
Document Type and Number:
WIPO Patent Application WO/2019/213966
Kind Code:
A1
Abstract:
The present invention provides an indexing method for crystalline powder diffraction, comprising: (1): presetting parameters; (2): designating a heuristic space group according to a preset heuristic space group sequence; (3): generating initial unit cell parameters; (4): according to the light extinction condition of the space group, calculating an ideal diffraction peak position corresponding to each group of unit cells, and using same together with an experimental powder diffraction peak as inputs so as to calculate a cost function value; (5) performing unit cell contraction on each unit cell, and then performing unit cell local optimization of a fixed space group; (6): checking whether the optimal matching degree reaches a preset threshold; (7): recording one unit cell having the best matching degree score, and returning to step (2), or generating new unit cell parameters and returning to step (4); and step (8): obtaining a final recommended unit cell after filtering all the unit cells in the record. The present invention can solve the space group while giving the unit cell parameters and the Miller index, reducing the additional space group determination work.
Inventors:
LIU XUETAO (CN)
MA JIAN (CN)
ZHANG PEIYU (CN)
LAI LIPENG (CN)
WEN SHUHAO (CN)
MA JIAN (CN)
ZHANG PEIYU (CN)
LAI LIPENG (CN)
WEN SHUHAO (CN)
Application Number:
PCT/CN2018/086598
Publication Date:
November 14, 2019
Filing Date:
May 11, 2018
Export Citation:
Assignee:
SHENZHEN JINGTAI TECH CO LTD (CN)
International Classes:
G01N23/2005
Foreign References:
| CN106442582A | 2017-02-22 | |||
| CN101246134A | 2008-08-20 | |||
| JP2007327767A | 2007-12-20 |
Other References:
GAO PENGYUE: "XRD Reverse Structure Search and Protein Structure Prediction Based on CALYPSO Method", CHINA DOCTORAL DISSERTATION, 15 March 2018 (2018-03-15), ISSN: 1674-022X
Attorney, Agent or Firm:
SZ KINDWALF INTELLECTUAL PROPERTY FIRM (CN)
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