Main features of QUALX2.0 software for qualitative phase analysis
| Autor: | Anna Moliterni, Nicola Corriero, Aurelia Falcicchio, Corrado Cuocci, Rosanna Rizzi, Angela Altomare |
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| Rok vydání: | 2017 |
| Předmět: |
qualitative phase analysis
Crystal system restraints 02 engineering and technology computer.software_genre 01 natural sciences Crystal (programming language) Software computer program 0103 physical sciences General Materials Science Instrumentation database 010302 applied physics Structure (mathematical logic) User Friendly Radiation Database Computer program business.industry 021001 nanoscience & nanotechnology Condensed Matter Physics Identification (information) search-match approach Crystallography Open Database 0210 nano-technology business computer |
| Zdroj: | Powder diffraction 32 (2017): S129–S134. doi:10.1017/S0885715617000240 info:cnr-pdr/source/autori:Altomare A.; Corriero N.; Cuocci C.; Falcicchio A.; Moliterni A.; Rizzi R./titolo:Main features of QUALX2.0 software for qualitative phase analysis/doi:10.1017%2FS0885715617000240/rivista:Powder diffraction/anno:2017/pagina_da:S129/pagina_a:S134/intervallo_pagine:S129–S134/volume:32 |
| ISSN: | 1945-7413 0885-7156 |
| DOI: | 10.1017/s0885715617000240 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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