iQual is a new computer program developed for qualitative phase analysis using powder diffraction data. It is based on a new database named Crystal_db, derived from the latest Crystallography Open Database. Crystal_db has been created with organized functional modules and optimized index structures, greatly enhancing the database's search efficiency. The iQual program offers users a wide range of querying capabilities and convenient visualization features. In addition to providing an efficient interactive interface, the program combines with the optimized database to enable efficient searching for and finding of the data entries that best match the experimental data for qualitative analysis of X-ray diffraction patterns. The highlight of this search–match method lies in an effective two-step approach that makes full use of the database structure. A preliminary screening is adopted, based on the five strongest diffraction peaks of each candidate phase, prior to scoring the candidate phases. Matrix operations in both screening and scoring processes enhance the program's efficiency.

中文翻译：

---

iQual：一种用于定性相分析的新计算机程序，具有高效的搜索匹配功能

iQual是一款为使用粉末衍射数据进行定性物相分析而开发的新计算机程序。它基于一个名为 Crystal_db 的新数据库，该数据库源自最新的晶体学开放数据库。 Crystal_db的功能模块条理清晰，索引结构优化，大大提高了数据库的搜索效率。iQual程序为用户提供了广泛的查询功能和方便的可视化功能。除了提供高效的交互界面外，该程序还与优化的数据库相结合，能够有效地搜索和查找与实验数据最匹配的数据条目，以进行X射线衍射图样的定性分析。这种搜索匹配方法的亮点在于充分利用数据库结构的有效两步方法。在对候选相进行评分之前，根据每个候选相的五个最强衍射峰进行初步筛选。筛选和评分过程中的矩阵运算提高了程序的效率。