QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD
QUALX2.0: a qualitative phase analysis software using the freely available database POW_COD
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DOI：
10.1107/s1600576715002319
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发表时间：
2015-04-01
影响因子：
6.1
通讯作者：
Rizzi, Rosanna
中科院分区：
文献类型：
--
作者：
Altomare, Angela;Corriero, Nicola;Rizzi, Rosanna
QUALX2.0是QUALX的新版本，一个通过粉末衍射数据进行定性相分析的计算机程序。以前版本的QUALX能够通过查询PDF-2商业数据库来进行相位识别。QUALX2.0的主要新颖之处在于可以查询免费提供的数据库POW_COD。从晶体学开放数据库（Crystallography Open Database， COD）中的结构信息出发，建立了POW_COD。后者是一个不断增长的衍射数据集合，可从网上免费下载，对应于无机，金属有机，有机和矿物结构。QUALX2.0保留了前一版本的主要功能：(a)自动估计和减去背景；(b)实验衍射峰定位；(c)在数据库中搜索与实验粉末衍射数据最匹配的单相图案；(d)在搜查时考虑到适当的限制；(e)进行半定量分析；(f)透过方便使用者使用的图形界面，更改预设的选择和策略。与QUALX相比，QUALX2.0的进步包括(i)包含实验衍射图案的更多种可导入ASCII文件类型和（ii）新的搜索匹配选项。该程序是用Fortran和c++编写的，可以在Windows操作系统下的个人电脑上运行。POW_COD数据库以SQLite3格式导出。
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.