QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD

2015 ◽  
Vol 48 (2) ◽  
pp. 598-603 ◽  
Author(s):  
Angela Altomare ◽  
Nicola Corriero ◽  
Corrado Cuocci ◽  
Aurelia Falcicchio ◽  
Anna Moliterni ◽  
...  
Keyword(s):  
Phase Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Phase Identification ◽  
Powder Diffraction Data ◽  
Structure Information ◽  
Previous Version ◽  
Experimental Diffraction Pattern ◽  
User Friendly ◽  
Qualitative Phase

QUALX2.0is the new version ofQUALX, a computer program for qualitative phase analysis by powder diffraction data. The previous version ofQUALXwas able to carry out phase identification by querying the PDF-2 commercial database. The main novelty ofQUALX2.0is the possibility of querying also a freely available database, POW_COD. POW_COD has been built up by starting from the structure information contained in the Crystallography Open Database (COD). The latter is a growing collection of diffraction data, freely downloadable from the web, corresponding to inorganic, metal–organic, organic and mineral structures.QUALX2.0retains the main capabilities of the previous version: (a) automatically estimating and subtracting the background; (b) locating the experimental diffraction peaks; (c) searching the database for single-phase pattern(s) best matching to the experimental powder diffraction data; (d) taking into account suitable restraints in the search; (e) performing a semi-quantitative analysis; (f) enabling the change of default choices and strategiesviaa user-friendly graphic interface. The advances ofQUALX2.0with respect toQUALXinclude (i) a wider variety of types of importable ASCII file containing the experimental diffraction pattern and (ii) new search–match options. The program, written in Fortran and C++, runs on PCs under the Windows operating system. The POW_COD database is exported in SQLite3 format.

Main features of QUALX2.0 software for qualitative phase analysis

2017 ◽  
Vol 32 (S1) ◽  
pp. S129-S134 ◽  
Author(s):  
Angela Altomare ◽  
Nicola Corriero ◽  
Corrado Cuocci ◽  
Aurelia Falcicchio ◽  
Anna Moliterni ◽  
...  
Keyword(s):  
Phase Analysis ◽  
Powder Diffraction ◽  
Phase Identification ◽  
Structure Information ◽  
Cell Parameters ◽  
Crystal Density ◽  
Crystal Properties ◽  
User Friendly ◽  
Crystallography Open Database ◽  
Qualitative Phase

The phase identification of a polycrystalline mixture by X-ray powder diffraction data is often requested for studying materials interesting to different scientific and technological fields: chemistry, pharmaceutics, mineralogy, archeometry, forensic science, etc. The availability of user friendly computer programs, able to carry out qualitative phase analysis in efficient and possibly automatic way, is extremely useful to the scientific community involved in powder diffraction. QUALX2.0, the evolution of QUALX, is a freely distributed software for qualitative phase analysis. Based on the traditional search–match method, it is able to manage both a commercial database (PDF-2 maintained by ICDD), and a freely available database (POW_COD generated by the structure information contained in the Crystallography Open Database). QUALX2.0 is continuously improved in terms of computing and graphic tools. Correspondingly, the database POW_COD is suitably modified to make efficient the operations of search. The search–match approach can be facilitated by the use of restraints, when available, involving the chemical composition, the kind of compound(s) (e.g., organic, inorganic, etc.), the symmetry (space group, crystal system), the unit-cell parameters and/or volume, the crystal properties (measured and/or calculated crystal density, crystal color). An outline of the main features of QUALX2.0 and an example of application is described.

Qualitative phase analysis system for crystalline mixtures based on X-ray powder diffraction file

2004 ◽  
Vol 19 (4) ◽  
pp. 340-346
Author(s):  
YuanYuan Qiao ◽  
YunFei Xi ◽  
DongTao Zhuo ◽  
Ji Jun Wang ◽  
ShaoFan Lin
Keyword(s):  
Phase Analysis ◽  
Powder Diffraction ◽  
Identification System ◽  
Phase Identification ◽  
Powder Diffraction File ◽  
X Ray ◽  
Analysis System ◽  
Qualitative Phase ◽  
Full Peak

A qualitative phase identification system for crystalline mixtures is presented. The system provides up to five-phase qualitative identification using up to nine-peak filtration, and additive full peak matching based on the powder diffraction file of ICDD. It was implemented using Microsoft Visual C++, and runs under most common Windows systems. Screenshots and examples are included.

Computer Techniques for Faster X-Ray Diffraction Phase Identification

1983 ◽  
Vol 27 ◽  
pp. 21-26
Author(s):  
Raymond P. Goehner ◽  
Mary F. Garbauskas
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Phase Identification ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Storage Scheme

AbstractThis paper describes the procedures used to retrieve JCPDS powder diffraction data by certain characteristics. These characteristics may include chemistry, mineral name, highest intensity dspacing, largest dspacing, PDF number, etc. The storage scheme used for the powder data and the procedures used to enhance the retrieval speed are described.

QUALX: a computer program for qualitative analysis using powder diffraction data

2008 ◽  
Vol 41 (4) ◽  
pp. 815-817 ◽  
Author(s):  
Angela Altomare ◽  
Corrado Cuocci ◽  
Carmelo Giacovazzo ◽  
Anna Moliterni ◽  
Rosanna Rizzi
Keyword(s):  
Computer Program ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Chemical Elements ◽  
Zero Point ◽  
Phase Identification ◽  
Powder Diffraction Data ◽  
Background Estimation ◽  
Level Of Automation ◽  
High Level

QUALXis a new computer program for phase identification using powder diffraction data. It uses the Powder Diffraction File database, where a search for the phase best matching the experimental powder diffraction pattern is carried out. The program is characterized by a high level of automation: the traditional steps aimed at interpreting the experimental pattern before the search (background estimation, peak search, peak intensity evaluation) are executed automatically. The search may be carried outviaconstraints on compound name and/or chemical elements. In addition, several graphical options requested interactively enable the user to perform zero point correction evaluation,Kα2stripping and smoothing. The program, written in Fortran95 and C++, runs on PCs under the Windows XP operating system. It is supported by a very effective graphical interface.

scholarly journals PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions

2013 ◽  
Vol 46 (2) ◽  
pp. 560-566 ◽  
Author(s):  
P. Juhás ◽  
T. Davis ◽  
C. L. Farrow ◽  
S. J. L. Billinge
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Academic Research ◽  
Environmental Parameters ◽  
Distribution Functions ◽  
Ease Of Use ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Structure Information

PDFgetX3is a new software application for converting X-ray powder diffraction data to an atomic pair distribution function (PDF).PDFgetX3has been designed for ease of use, speed and automated operation. The software can readily process hundreds of X-ray patterns within a few seconds and is thus useful for high-throughput PDF studies that measure numerous data sets as a function of time, temperature or other environmental parameters. In comparison to the preceding programs,PDFgetX3requires fewer inputs and less user experience and it can be readily adopted by novice users. The live-plotting interactive feature allows the user to assess the effects of calculation parameters and select their optimum values.PDFgetX3uses anad hocdata correction method, where the slowly changing structure-independent signal is filtered out to obtain coherent X-ray intensities that contain structure information. The output fromPDFgetX3has been verified by processing experimental PDFs from inorganic, organic and nanosized samples and comparing them with their counterparts from a previous established software. In spite of the different algorithm, the obtained PDFs were nearly identical and yielded highly similar results when used in structure refinement.PDFgetX3is written in the Python language and features a well documented reusable code base. The software can be used either as a standalone application or as a library of PDF processing functions that can be called from other Python scripts. The software is free for open academic research but requires paid license for commercial use.

QPDA – A User-Friendly, Interactive Program for Quantitative Phase and Crystal Size/Strain Analysis of Powder Diffraction Data

1990 ◽  
Vol 5 (4) ◽  
pp. 195-199 ◽  
Author(s):  
I.C. Madsen ◽  
R.J. Hill
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Crystal Size ◽  
Rietveld Method ◽  
Structure Refinement ◽  
Inorganic Materials ◽  
Powder Diffraction Data ◽  
Wide Range ◽  
Structural Applications ◽  
User Friendly

AbstractRecent developments in the Rietveld method for the analysis of powder diffraction data have seen the method evolve from its original purpose of crystal structure refinement to include the determination of phase abundance in polycrystalline mixtures and the estimation of crystal size and strain parameters. However, the Rietveld method is not easy to use and may deter many powder diffractionists, who are not interested in structure refinement per se, from using the method in its non-structural applications.In order to overcome the difficulties in using the Rietveld method, a program, QPDA (for Quantitative Powder Diffraction Analysis), has been written that sets the conditions necessary for a single or multi-phase refinement, runs the Rietveld program and extracts phase abundance and size/strain information from the refined parameters. The program comprises a user-friendly, default-driven system of subroutines, written initially in VAX Fortran, and operates from a database of inorganic materials frequently encountered in a wide range of minerals and materials science industries.

ReX.Cell: a user-friendly program for powder diffraction indexing

2012 ◽  
Vol 46 (1) ◽  
pp. 259-261 ◽  
Author(s):  
Mauro Bortolotti ◽  
Ivan Lonardelli
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Data Smoothing ◽  
Data Indexing ◽  
Java Programming ◽  
Interactive Interface ◽  
Peak Finding ◽  
Data Formats ◽  
User Friendly

ReX.Cellis a novel software package dedicated to the automation of crystal cell indexing starting from powder diffraction data. The program aims to help both novice and experienced powder diffractionists overcome the practical difficulties encountered during powder data indexing, by offering a user-friendly highly interactive interface to classical indexing engines. The software provides a wizard-style approach, accompanying the user through all the typical steps of the indexing procedure: preliminary data processing, background subtraction, data smoothing, peak finding and finally autoindexing. Each step can be carried out automatically or fine-tuned through custom options; in either mode, algorithms and filters are applied in real time to the diffraction data, giving an immediate visual feedback. The program is written in the Java programming language and runs on several different operating systems; source code is provided to allow developers to add support for additional indexing programs and/or powder diffraction data formats.

Quantitative Phase Analyses of a Slag Using X-Ray Powder Diffraction

2014 ◽  
Vol 881-883 ◽  
pp. 1241-1244
Author(s):  
Wei Jin Zeng ◽  
Chao Zeng ◽  
Wei He
Keyword(s):  
Quantitative Analysis ◽  
Phase Analysis ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Quantitative Phase Analysis ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Quantitative Phase ◽  
Full Profile ◽  
Qualitative Phase

The quantitative phase analyses of a slag have been successfully carried out by using both of the full-profile Rietveld and RIR methods from X-ray powder diffraction data. The qualitative phase analysis indicates that the slag contains mayenite (CaO)12(Al2O3)7, olivine Ca2(SiO4), gehlenite Ca2Al (AlSiO7), lemite Ca2(SiO4) and hibonite CaO(Al2O3)6. The quantitative analysis from Rietveld refinement shows that the weight concentrations of mayenite, olivine, gehlenite, lemite and hibonite for the slag are 48.8(4) wt.%, 32.2(5) wt.%, 11.0(9) wt.%, 6.2(1.1) wt.% and 1.8 (1.2) wt.%, respectively. The quantitative phase analysis results obtained by Rietveld method are more precise then those by RIR method.

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