scholarly journals Profile-fitting method to neutron time-of-flight protein single-crystal diffraction data collected at iBIX

2017 ◽  
Vol 73 (a1) ◽  
pp. a336-a337
Author(s):  
Naomine Yano ◽  
Taro Yamada ◽  
Takaaki Josoya ◽  
Takashi Ohhara ◽  
Ichiro Tanaka ◽  
...  
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Time Of Flight ◽  
Single Crystal Diffraction ◽  
Profile Fitting ◽  
Fitting Method ◽  
Neutron Time

scholarly journals Application of profile fitting method to neutron time-of-flight protein single crystal diffraction data collected at the iBIX

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Naomine Yano ◽  
Taro Yamada ◽  
Takaaki Hosoya ◽  
Takashi Ohhara ◽  
Ichiro Tanaka ◽  
...  
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Time Of Flight ◽  
Single Crystal Diffraction ◽  
Profile Fitting ◽  
Fitting Method ◽  
Neutron Time

scholarly journals Status of the neutron time-of-flight single-crystal diffraction data-processing software STARGazer

2018 ◽  
Vol 74 (11) ◽  
pp. 1041-1052 ◽  
Author(s):  
Naomine Yano ◽  
Taro Yamada ◽  
Takaaki Hosoya ◽  
Takashi Ohhara ◽  
Ichiro Tanaka ◽  
...  
Keyword(s):  
Data Processing ◽  
Single Crystal ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Time Of Flight ◽  
Intensity Data ◽  
Single Crystal Diffraction ◽  
Data Processing Software ◽  
Neutron Time ◽  
Processing Software

The STARGazer data-processing software is used for neutron time-of-flight (TOF) single-crystal diffraction data collected using the IBARAKI Biological Crystal Diffractometer (iBIX) at the Japan Proton Accelerator Research Complex (J-PARC). This software creates hkl intensity data from three-dimensional (x, y, TOF) diffraction data. STARGazer is composed of a data-processing component and a data-visualization component. The former is used to calculate the hkl intensity data. The latter displays the three-dimensional diffraction data with searched or predicted peak positions and is used to determine and confirm integration regions. STARGazer has been developed to make it easier to use and to obtain more accurate intensity data. For example, a profile-fitting method for peak integration was developed and the data statistics were improved. STARGazer and its manual, containing installation and data-processing components, have been prepared and provided to iBIX users. This article describes the status of the STARGazer data-processing software and its data-processing algorithms.

Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space

2014 ◽  
Vol 47 (3) ◽  
pp. 915-921 ◽  
Author(s):  
Arthur J. Schultz ◽  
Mads Ry Vogel Jørgensen ◽  
Xiaoping Wang ◽  
Ruth L. Mikkelson ◽  
Dennis J. Mikkelson ◽  
...  
Keyword(s):  
Single Crystal ◽  
Structure Refinement ◽  
Time Of Flight ◽  
Reciprocal Space ◽  
One Dimensional ◽  
Profile Fitting ◽  
Neutron Time ◽  
Fixed Radius ◽  
Integrated Intensities ◽  
Fitting In

The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.

Leverage analysis of X-ray single crystal diffraction data from orthopyroxene and pigeonite

2002 ◽  
Vol 14 (4) ◽  
pp. 773-783 ◽  
Author(s):  
Marcello Merli ◽  
Fernando Cámara ◽  
Chiara Domeneghetti ◽  
Vittorio Tazzoli
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Single Crystal Diffraction ◽  
X Ray

A synchrotron X-ray diffraction analysis of near-stoichiometric LiNbO3

2001 ◽  
Vol 216 (8) ◽  
Author(s):  
B. Etschmann ◽  
N. Ishizawa ◽  
V. Streltsov ◽  
S. Oishi
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Single Crystal Diffraction ◽  
X Ray

AbstractSingle-crystal diffraction data was collected at 120 and 294 K for an approximately spherical LiNbO

Indexing of multi-particle diffraction data in a high-pressure single-crystal diffraction experiment

2013 ◽  
Vol 46 (2) ◽  
pp. 387-390 ◽  
Author(s):  
Hui Li ◽  
Xiaodong Li ◽  
Meng He ◽  
Yanchun Li ◽  
Jing Liu ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
High Pressure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Reciprocal Lattice ◽  
Powder Pattern ◽  
Diffraction Experiment ◽  
Crystal Data ◽  
Single Crystal Diffraction

High-pressure single-crystal diffraction experiments often suffer from the crushing of single crystals due to the application of high pressure. Consequently, only diffraction data resulting from several particles in random orientations is available, which cannot be routinely indexed by commonly used methods designed for single-crystal data. A protocol is proposed to index such diffraction data. The techniques of powder pattern indexing are first used to propose the possible lattice parameters, and then a genetic algorithm is applied to determine the orientation of the reciprocal lattice for each of the particles. This protocol has been verified experimentally.

scholarly journals Structures of 2 new sulfates, Na2M(SO4)2(M=Co, Ni), with rare SO42-coordination

2014 ◽  
Vol 70 (a1) ◽  
pp. C137-C137
Author(s):  
Allyson Fry ◽  
William Phelan ◽  
Tyrel McQueen
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
Transition Metal Ions ◽  
Spectroscopic Techniques ◽  
X Ray Diffraction ◽  
Single Crystal Diffraction ◽  
Rietveld Refinements ◽  
Neutron Powder Diffraction Data ◽  
Hard Constraints ◽  
Unit Cells

In this study the structures of two new sulfates, Na2M(SO4)2(M=Co, Ni), were determined via both single crystal diffraction and neutron and laboratory X-ray diffraction data. The structural analysis was initiated with single crystal diffraction of the cobalt analogue and while this elucidated the cation positions the oxygen positions were still elusive. Therefore, combined Rietveld refinements of laboratory and neutron powder diffraction data was performed employing both hard constraints and soft restraints. The 5 K neutron data of both compounds are isostructural with the room temperature data as shown by Rietveld refinements. Refinements show that the transition metal ions are in a pseudo octahedral coordination that is better represented by a trigonal bipyramid, where one of the ligands is an edge of a SO42-tetrahedra. This rare coordination of sulfate tetrahedra was corroborated by spectroscopic techniques: UV-vis, Raman, and infrared. Additionally these compounds adopt large unit cells within the space group C2/c: Na2Co(SO4)2vol=4137.17(1)Å3and Na2Ni(SO4)2vol=4080.17(5) Å3.

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