Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-28T07:34:34.091Z Has data issue: false hasContentIssue false
  • English
  • Français

Main features of QUALX2.0 software for qualitative phase analysis

Published online by Cambridge University Press:  14 March 2017

Angela Altomare ,
Nicola Corriero ,
Corrado Cuocci ,
Aurelia Falcicchio ,
Anna Moliterni  and
Rosanna Rizzi
Angela Altomare
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Nicola Corriero
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Corrado Cuocci
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Aurelia Falcicchio
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Anna Moliterni*
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
Rosanna Rizzi
Affiliation:
IC, Sede di Bari, via Amendola 122/o, 70126 Bari, Italy
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
Get access Rights & Permissions [Opens in a new window]

Abstract

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.

Keywords

qualitative phase analysissearch–match approachcomputer programdatabaserestraints
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Supplement S1 , September 2017 , pp. S129 - S134
Check for updates
Copyright
Copyright © International Centre for Diffraction Data 2017 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Altomare, A., Cuocci, C., Giacovazzo, C., Moliterni, A., and Rizzi, R. (2008). “ QUALX: a computer program for qualitative analysis using powder diffraction data,” J. Appl. Crystallogr. 41, 815–817.CrossRefGoogle Scholar
Altomare, A., Corriero, N., Cuocci, C., Falcicchio, A., Moliterni, A., and Rizzi, R. (2015). “ QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD,” J. Appl. Crystallogr. 48, 598–603.CrossRefGoogle Scholar
Brückner, S. (2000). “Estimation of the background in powder diffraction patterns through a robust smoothing procedure,” J. Appl. Crystallogr. 33, 977–979.Google Scholar
Bruker (2017). DIFFRAC.EVA. https://www.bruker.com/products/x-ray-diffraction-and-elemental-analysis/x-ray-diffraction/xrd-software/eva/overview.html Google Scholar
Crystal Impact (2017). Match! phase identification from powder diffraction. http://www.crystalimpact.com/match/ Google Scholar
Dong, C., Wu, F. and Chen, H. (1999). “Correction of zero shift in powder diffraction patterns using the reflection-pair method,” J. Appl. Crystallogr. 32, 850–853.Google Scholar
FIZ Karlsruhe (2017). ICSD. https://icsd.fiz-karlsruhe.de/search/ Google Scholar
Gilmore, C. J., Barr, G., and Paisley, J. (2004). “High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles,” J. Appl. Crystallogr. 37, 231–242.Google Scholar
Gražulis, S., Chateigner, D., Downs, R. T., Yokochi, A. F. T., Quirós, M., Lutterotti, L., Manakova, E., Butkus, J., Moeck, P., and Le Bail, A. (2009). “Crystallography open database – an open-access collection of crystal structures,” J. Appl. Crystallogr. 42, 726–729.Google Scholar
Gražulis, S., Daškevič, A., Merkys, A., Chateigner, D., Lutterotti, L., Quirós, M., Serebryanaya, N. R., Moeck, P., Downs, R. T., and Le Bail, A. (2012). “Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration,” Nucl. Acids Res. 40(Database Issue), D420-D427.CrossRefGoogle ScholarPubMed
Gualtieri, A. F., Riva, V., Bresciani, A., Maretti, S., Tamburini, M., and Viani, A. (2014). “Accuracy in quantitative phase analysis of mixtures with large amorphous contents. The case of stoneware ceramics and bricks,” J. Appl. Crystallogr. 47, 835–846.Google Scholar
Hanawalt, J. D. and Rinn, H. W. (1936). “Identification of crystalline materials – classification and use of X-ray diffraction patterns,” Ind. Eng. Chem. Anal. Ed. 8, 244–247.Google Scholar
Hanawalt, J. D., Rinn, H. W., and Frevel, L. K. (1938). “Chemical analysis by X-ray diffraction – classification and use of X-ray diffraction patterns,” Ind. Eng. Chem. Anal. Ed. 10, 457–512.Google Scholar
ICDD (2003). The powder diffraction file (Database), edited by W. Frank McClune, International Centre for Diffraction Data, Newtown Square, PA, USA.Google Scholar
Jenkins, R. and Snyder, R. L. (1996). Introduction to X-ray Powder Diffractometry (John Wiley and Sons, Inc., New York), pp. 319–335.Google Scholar
Lassinantti Gualtieri, M., Romagnoli, M., and Gualtieri, A. F. (2011). “Influence of body composition on the technological properties and mineralogy of stoneware: a DOE and mineralogical-microstructural study,” J. Eur. Ceram. Soc. 31, 673–685.Google Scholar
PANalytical (2017). HighScore. http://www.panalytical.com/Xray-diffraction-software/HighScore.htm Google Scholar
Rigaku (2017) PDXL. https://www.rigaku.com/en/applications/qualitative_quantitative_analysis Google Scholar
Savitzky, A. and Golay, J. E. (1964). “Smoothing and differentiation of data by simplified least squares procedures,” Anal. Chem. 36, 1627–1639.Google Scholar
Villars, P., Onodera, N., and Iwata, S. (1998). “The Linus Pauling file (LPF) and its application to materials design,” J. Alloy Compd. 279, 1–7.CrossRefGoogle Scholar
Whitfield, P. and Mitchell, L. (2008). “Phase identification and quantitative methods,” in Principles and Applications of Powder Diffraction, edited by Clearfield, A., Reibenspies, J. H. and Bhuvanesh, N. (John Wiley & Sons, Inc., Oxford, United Kingdom), pp. 226–260.Google Scholar