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

Abstract

QUALX2.0 is the new version of QUALX, a computer program for qualitative phase analysis by powder diffraction data. The previous version of QUALX was able to carry out phase identification by querying the PDF‐2 commercial database. The main novelty of QUALX2.0 is 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. QUALX2.0 retains 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 strategies via a user‐friendly graphic interface. The advances of QUALX2.0 with respect to QUALX include (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.

A Synchrotron‐Based Study of the Mary Rose Iron Cannonballs

“…TheX ANES data from the series of washed standards, AKA1-8, were fitted with three peaks to compare the relative intensities of the observed features ( Figure 5). Fort he HW sample,areduced amplitude is observed, indicating that the phase has gone through several washing [35] software and semiquantitative phase proportions, based on the reference intensity ratio method, [36] I/I c (c = corundum)accuracy AE 5wt%. This feature arises from electronic transitions in partially-bound Cl sur , [33] demonstrating that chlorine is lost from this site during washing.…”

“…Fort he HW sample,areduced amplitude is observed, indicating that the phase has gone through several washing [26] highlighted in grey.Dotted lines show the expected positions of akaganeite peaks at 6.358 8,8 .958 8,a nd 14.208 8 (l = 0.82578 ). b) Phases identified by the QUALX2 [35] software and semiquantitative phase proportions, based on the reference intensity ratio method, [36] I/I c (c = corundum)accuracy AE 5wt%.…”

Effects of organic removal techniques prior to carbonate stable isotope analysis of lacustrine marls: A case study from palaeo‐lake Fucino (central Italy)

“…Details of the instrumental settings are provided by Mannella and co‐authors . The diffraction patterns were processed with the open source QualX and Fityk software packages to determine sample bulk mineralogy (qualitative analysis) and to estimate the relative abundance of mineral phases based on main peak area ratios. The molar proportions of the carbonate minerals were calculated by calibrating measured peak intensity ratios to reference patterns of carbonate mineral mixtures…”

Some Structural and Optical Properties of sprayed Iron Oxide Thin films

“…Existence of peaks matching to planes (012), (104), (110), (006), (113), (202), (024), (116), (211), (122), (018), (214) and (300) point toward hematite -Fe 2 O 3 phase. In agreement with JCPDS card 33-0664 the film have rhombohedral type structure, this study has been investigated with QualX software [23].…”

“…In summary, a study of structural and optical properties of sprayed iron oxide 23 Fe O thin films has been presented. XRD analysis shows that the films crystallize in rhombohedral crystal system with space group R-3c and space group number 167 according to JCPDS card 33-0664.…”