scholarly journals Automated identification and classification of single particle serial femtosecond X-ray diffraction data

2014 ◽  
Vol 22 (3) ◽  
pp. 2497 ◽  
Author(s):  
Jakob Andreasson ◽  
Andrew V. Martin ◽  
Meng Liang ◽  
Nicusor Timneanu ◽  
Andrew Aquila ◽  
...  
Keyword(s):  
Diffraction Data ◽  
Single Particle ◽  
X Ray Diffraction ◽  
Automated Identification ◽  
X Ray

Diffraction Images Classification for Biological Particles with Different Symmetry Types in Coherent X-Ray Diffraction Imaging Experiments

2016 ◽  
Vol 11 (2) ◽  
pp. 299-310 ◽  
Author(s):  
С.А. Бобков ◽  
S.A. Bobkov
Keyword(s):  
Single Particle ◽  
X Ray Diffraction ◽  
X Ray ◽  
Biological Particles ◽  
Multiple Particles ◽  
Cross Correlation Analysis ◽  
T4 Bacteriophage ◽  
Diffraction Imaging ◽  
Particle Images

About 1% of diffraction images produced in coherent X-ray diffraction imaging experiments originate from a single particle of interest and only those images are suitable for structure reconstruction. Other images contain contributions from multiple particles, water or some contaminant. Selection of single particle images is required. A new classification method that is based on cross-correlation analysis were developed. The method was successfully applied to the experimental data, that contain diffraction images of the PBCV-1 virus and T4 bacteriophage. In this article we present classification results for diffraction images of seven biological particles with different symmetry. The results confirm the applicability of the proposed method for correct classification of diffraction images corresponding to different molecules. We also studied influence of particle symmetry type and volume of learning dataset to classification quality.

scholarly journals Unsupervised classification of single-particle X-ray diffraction snapshots by spectral clustering

2011 ◽  
Vol 19 (17) ◽  
pp. 16542 ◽  
Author(s):  
Chun Hong Yoon ◽  
Peter Schwander ◽  
Chantal Abergel ◽  
Inger Andersson ◽  
Jakob Andreasson ◽  
...  
Keyword(s):  
Single Particle ◽  
Spectral Clustering ◽  
Unsupervised Classification ◽  
X Ray Diffraction ◽  
X Ray

Identification of Phenothiazine Derivatives and Analogs by X-Ray Diffraction. I. Examination of Pure Compounds

1971 ◽  
Vol 54 (3) ◽  
pp. 625-632 ◽  
Author(s):  
A De Leenheer ◽  
A Heyndrickx
Keyword(s):  
Diffraction Data ◽  
Reference Data ◽  
X Ray Diffraction ◽  
Phenothiazine Derivatives ◽  
Photographic Recording ◽  
Index Method ◽  
X Ray ◽  
Pure Compounds ◽  
Related Compounds

Abstract X-ray diffraction data for phenothiazines and chemically related compounds have been obtained by the Debye-Scherrer powder technique with photographic recording. Classification of compounds according to their X-ray data has been made, using the “innermost line index” method. The results obtained serve as reference data with absolute specificity for identification purposes.

scholarly journals High-pressure synthesis and crystal structure of the mixed-cation borate Ga4In4B15O33(OH)3

2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Mixed Cation ◽  
High Pressure High Temperature ◽  
Pressure Synthesis

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.

Crystallization and preliminary x-ray diffraction data of the cryptomonad biliprotein phycocyanin-645 from a Chroomonas spec.

1984 ◽  
Vol 140 (2-3) ◽  
pp. 202-205 ◽  
Author(s):  
Walter Morisset ◽  
Werner Wehrmeyer ◽  
Tilman Schirmer ◽  
Wolfram Bode
Keyword(s):  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

Single-crystal investigation of Ce5AgxGe4−x (x = 0.1−1.08) with Sm5Ge4 type

2020 ◽  
Vol 75 (8) ◽  
pp. 765-768
Author(s):  
Bohdana Belan ◽  
Dorota Kowalska ◽  
Mariya Dzevenko ◽  
Mykola Manyako ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Binary Compound ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

AbstractThe crystal structure of the phase Ce5AgxGe4−x (x = 0.1−1.08) has been determined using single-crystal X-ray diffraction data for Ce5Ag0.1Ge3.9. This phase is isotypic with Sm5Ge4: space group Pnma (No. 62), Pearson code oP36, Z = 4, a = 7.9632(2), b = 15.2693(5), c = 8.0803(2) Å; R1 = 0.0261, wR2 = 0.0460, 1428 F2 values and 48 variables. The two crystallographic positions 8d and 4c show Ge/Ag mixing, leading to a slight increase in the lattice parameters as compared to those of the pure binary compound Ce5Ge4.

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