Automated data analysis for X-ray diffraction experiments in chemical crystallography

The d1Dplot and d2Dplot computer programs have been developed as user-friendly tools for the inspection and processing of 1D and 2D X-ray diffraction (XRD) data, respectively. d1Dplot provides general tools for data processing and includes the ability to generate comprehensive 2D plots of multiple patterns to easily follow transformation processes. d2Dplot is a full package for 2D XRD data. Besides general processing tools, it includes specific data analysis routines for the application of the through-the-substrate methodology [Rius et al. IUCrJ 2015, 2, 452–463]. Both programs allow the creation of a user compound database for the identification of crystalline phases. The software can be downloaded from the ALBA Synchrotron Light Source website and can be used free of charge for non-commercial and academic purposes.

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AUSPEX: a graphical tool for X-ray diffraction data analysis

Acta Crystallographica Section D Structural Biology ◽

10.1107/s205979831700969x ◽

2017 ◽

Vol 73 (9) ◽

pp. 729-737 ◽

Cited By ~ 5

Author(s):

Andrea Thorn ◽

James Parkhurst ◽

Paul Emsley ◽

Robert A. Nicholls ◽

Melanie Vollmar ◽

...

Keyword(s):

Data Analysis ◽

Diffraction Data ◽

Software Tool ◽

Data Conversion ◽

Data Sets ◽

X Ray Diffraction ◽

X Ray ◽

Pixel Detectors ◽

Graphical Tool ◽

Data Acquisition And Processing

In this paper,AUSPEX, a new software tool for experimental X-ray data analysis, is presented. Exploring the behaviour of diffraction intensities and the associated estimated uncertainties facilitates the discovery of underlying problems and can help users to improve their data acquisition and processing in order to obtain better structural models. The program enables users to inspect the distribution of observed intensities (or amplitudes) against resolution as well as the associated estimated uncertainties (sigmas). It is demonstrated howAUSPEXcan be used to visually and automatically detect ice-ring artefacts in integrated X-ray diffraction data. Such artefacts can hamper structure determination, but may be difficult to identify from the raw diffraction images produced by modern pixel detectors. The analysis suggests that a significant portion of the data sets deposited in the PDB contain ice-ring artefacts. Furthermore, it is demonstrated how other problems in experimental X-ray data caused, for example, by scaling and data-conversion procedures can be detected byAUSPEX.

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D-67 High-Resolution X-ray Diffraction Data Analysis From The Partly Relaxed Semiconductor Structures

Powder Diffraction ◽

10.1154/1.3176000 ◽

2009 ◽

Vol 24 (2) ◽

pp. 171-171

Author(s):

A. Ulyanenkov ◽

A. Benediktovitch ◽

I. Feranchuk ◽

B. He ◽

H. Ress

Keyword(s):

Data Analysis ◽

High Resolution ◽

Diffraction Data ◽

X Ray Diffraction ◽

X Ray ◽

Semiconductor Structures

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ChemInform Abstract: Chemical Crystallography before X-Ray Diffraction

ChemInform ◽

10.1002/chin.201417280 ◽

2014 ◽

Vol 45 (17) ◽

pp. no-no

Author(s):

Kresimir Molcanov ◽

Vladimir Stilinovic

Keyword(s):

X Ray Diffraction ◽

X Ray ◽

Chemical Crystallography

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A Ten-Day Course for Chemical Crystallography

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314086124 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C1387-C1387

Author(s):

Charlotte Stern ◽

Allen Oliver ◽

Amy Sarjeant

Keyword(s):

Black Box ◽

X Ray Diffraction ◽

General Curriculum ◽

X Ray ◽

Practical Applications ◽

Core Curricula ◽

Chemical Crystallography ◽

Structure Solution ◽

Hands On ◽

Intensive Course

Crystallography has long been a subject excluded from core curricula in undergraduate and graduate Chemistry programs. Occasionally offered as an elective or special topics course, crystallography remains a "black box" technique to many researchers who rely on it for verification of their work. Students interested in learning the theory and in-depth practical applications are often left to their own devices and seek out workshops, special courses, or one-on-one training. Currently, the authors host a ten-day intensive course on chemical crystallography, covering theory, hands-on experimental technique, and structure solution and refinement for both single crystal and powder X-ray diffraction. Here we describe the features of the course, the general curriculum and the demographics of attendees and faculty instructors.

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Effect of Polyaniline on Structural and Optical Characteristics of Fe3O4 and TiO2 Nanoparticles

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.851.9 ◽

2020 ◽

Vol 851 ◽

pp. 9-15

Author(s):

Ahmad Taufiq ◽

M.Sofiyudin Nuroni ◽

Nurul Hidayat ◽

ST.Ulfawanti Intan Subadra ◽

Sunaryono ◽

...

Keyword(s):

Crystal Structure ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Data Analysis ◽

Diffraction Data ◽

Functional Group ◽

Bandgap Energy ◽

X Ray Diffraction ◽

Visible Spectroscopy ◽

X Ray

In this work, Fe3O4 nanoparticles (NPs) were synthesized using coprecipitation method and TiO2 NPs were synthesized using sonication method. Fe3O4/polyaniline and TiO2/polyaniline nanocomposites (NCs) were synthesized using polymerization methods. The samples were characterized by X-ray diffractometer, Fourier-transform infrared spectroscopy, and ultraviolet-visible spectroscopy. The results of X-ray diffraction data analysis presented that polyaniline decreased the crystallinity of Fe3O4 and TiO2 NPs. However, the crystal structure of Fe3O4 and TiO2 NPs did not change, which successively formed the cubic spinel and the tetragonal anatase phases. Furthermore, the functional groups of Ti-O-Ti and Fe-O were detected in the wavenumber ranges of 620-580 cm-1 and 410-520 cm-1, respectively. The presence of polyaniline was also detected by the emergence of a functional group of polyaniline which also showed that there was an interaction of Fe3O4 and TiO2 NPs with polyaniline. Meanwhile, the results of UV-Vis data analysis showed that the addition of polyaniline decreased the bandgap energy of Fe3O4 and TiO2 NPs significantly from 2.186 to 2.174 eV and from 3.374 to 3.320 eV, respectively.

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