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

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 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

scholarly journals Exploiting superspace to clarify vacancy and Al/Si ordering in mullite

IUCrJ ◽  
2018 ◽  
Vol 5 (4) ◽  
pp. 497-509 ◽  
Author(s):  
Paul Benjamin Klar ◽  
Iñigo Etxebarria ◽  
Gotzon Madariaga
Keyword(s):  
Density Functional ◽  
X Ray Diffraction ◽  
Intrinsic Structure ◽  
Functional Theory ◽  
New Approach ◽  
X Ray ◽  
Vacancy Ordering ◽  
Harmonic Modulation ◽  
First Time

Synchrotron single-crystal X-ray diffraction has revealed diffuse scattering alongside sharp satellite reflections for different samples of mullite (Al4+2xSi2−2xO10−x). Structural models have been developed in (3+1)-dimensional superspace that account for vacancy ordering and Al/Si ordering based on harmonic modulation functions. A constraint scheme is presented which explains the crystal-chemical relationships between the split sites of the average structure. The modulation amplitudes of the refinements differ significantly by a factor of ∼3, which is explained in terms of different degrees of ordering,i.e.vacancies follow the same ordering principle in all samples but to different extents. A new approach is applied for the first time to determine Al/Si ordering by combining density functional theory with the modulated volumes of the tetrahedra. The presence of Si–Si diclusters indicates that the mineral classification of mullite needs to be reviewed. A description of the crystal structure of mullite must consider both the chemical composition and the degree of ordering. This is of particular importance for applications such as advanced ceramics, because the physical properties depend on the intrinsic structure of mullite.

Growth Kinetics and Mechanical Characterization of a Hard Boron Coating on a Tool Steel

2017 ◽  
Vol 380 ◽  
pp. 29-34 ◽  
Author(s):  
D. Sánchez Huerta ◽  
N. López Perrusquia ◽  
I. Hilerio Cruz ◽  
M.A. Doñu Ruiz ◽  
E.D. García Bustos ◽  
...  
Keyword(s):  
Activation Energy ◽  
Mechanical Characteristics ◽  
Mechanical Characterization ◽  
Chemical Elements ◽  
Thermochemical Treatment ◽  
X Ray Diffraction ◽  
X Ray ◽  
Optimal Classification

The mechanical characteristics are determined to a FeB/Fe2B coating applied in AISI L6 steel tool and blades make to cut paper. The thermochemical treatment was applied at temperatures of 1173, 1223 and 1273 K with permanence time of 0.5, 2 and 3 h for each temperature. The diffusion coefficient and activation energy for each phase is obtained for this boron coating on an AISI L6 steel. HRC test were made to establish the type of adherence (qualitative) and comparing with the VDI 3198 standard and the results were obtaining optimal classification of HF1-HF2 in condition for 3h of the three temperatures. The result by nanoidentation show hardness of 1000 - 2000 HV as well as the Young's modulus for each present phase of the coating. Through micrographs (SEM) are showing thicknesses up to 79.52 ± 18.82 μm for FeB and 97.80 ± 20.01μm for Fe2B, a morphology sawn ́s type is evidence. Through EDS and x-ray diffraction are used to show the chemical elements formed.

Classification of counterfeit coins using multivariate analysis with X-ray diffraction and X-ray fluorescence methods

2001 ◽  
Vol 115 (1-2) ◽  
pp. 129-134 ◽  
Author(s):  
Minemasa Hida ◽  
Hiroyasu Sato ◽  
Hiroshi Sugawara ◽  
Toshiyuki Mitsui
Keyword(s):  
Multivariate Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fluorescence Methods

scholarly journals High-speed classification of coherent X-ray diffraction patterns on the K computer for high-resolution single biomolecule imaging

2013 ◽  
Vol 20 (6) ◽  
pp. 899-904 ◽  
Author(s):  
Atsushi Tokuhisa ◽  
Junya Arai ◽  
Yasumasa Joti ◽  
Yoshiyuki Ohno ◽  
Toyohisa Kameyama ◽  
...  
Keyword(s):  
High Resolution ◽  
High Speed ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Resolution Single

scholarly journals Redetermination of Dy3Ni from single-crystal X-ray data

2013 ◽  
Vol 69 (11) ◽  
pp. i80-i80
Author(s):  
Volodymyr Levytskyy ◽  
Volodymyr Babizhetskyy ◽  
Bohdan Kotur ◽  
Volodymyr Smetana
Keyword(s):  
Single Crystal ◽  
Structure Type ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Wyckoff Position ◽  
Tricapped Trigonal Prism ◽  
Anisotropic Displacement Parameters

The classification of the title compound, tridysprosium nickel, into the Fe3C (or Al3Ni) structure type has been deduced from powder X-ray diffraction data with lattice parameters reported in a previous study [Lemaire & Paccard (1967).Bull. Soc. Fr. Mineral. Cristallogr.40, 311–315]. The current re-investigation of Dy3Ni based on single-crystal X-ray data revealed atomic positional parameters and anisotropic displacement parameters with high precision. The asymmetric unit consists of two Dy and one Ni atoms. One Dy atom has site symmetry .m. (Wyckoff position 4c) and is surrounded by twelve Dy and three Ni atoms. The other Dy atom (site symmetry 1, 8d) has eleven Dy and three Ni atoms as neighbours, forming a distorted Frank–Kasper polyhedron. The coordination polyhedron of the Ni atom (.m., 4c) is a tricapped trigonal prism formed by nine Dy atoms.

Sign in / Sign up

Export Citation Format

Share Document