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计算机系统应用:2018,27(8):75-80
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X射线粉末衍射仪智能辅助校正系统
刘峰1,2, 杨帆1,2, 于碧辉1,2
(1.中国科学院大学, 北京 100049;2.
中国科学院 沈阳计算技术研究所, 沈阳 110168)
Intelligent Auxiliary Correction System for X-Ray Powder Diffractometer
LIU Feng1,2, YANG Fan1,2, YU Bi-Hui1,2
(1.University of Chinese Academy of Sciences, Beijing 100049, China;2.
Shenyang Institute of Computing Technology, Chinese Academy of Sciences, Shenyang 110168, China)
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投稿时间:2018-01-02    修订日期:2018-01-23
中文摘要: X射线粉末衍射仪(X-Ray powder Diffraction,XRD)是物质研究的精密仪器,物理结构复杂,微小的硬件偏差会对衍射数据质量造成影响,对其硬件设备进行偏差校正将有效保证数据正确性,在校正偏差前需要进行偏差类型识别.通常衍射仪设备调校多由设备厂商专家使用专用仪器和设备逐项排查的方式进行偏差校正,对人员经验有较高依赖、调校过程复杂且效率低.为了提高偏差识别效率,本文探讨了X射线粉末衍射仪偏差类型及其产生原因,并开发了一套基于分类预测的X射线粉末衍射仪智能辅助校正系统.该系统采用通用计算机硬件平台,通过特征提取、模型训练等步骤分析标准样品衍射数据,自动化识别仪器状态、辅助校正.结果表明该系统可以快速识别偏差,达到辅助校正的目的.
中文关键词: X射线粉末衍射仪  辅助校正  分类
Abstract:X-Ray powder Diffraction (XRD) is an exact instrument for material research with complex physical structure. Thus, a small hardware deviation will affect the quality of diffraction data, and the deviation correction of its hardware equipment will effectively guarantee the correctness of the data. Therefore, the deviation type recognition should be carried out before correcting the deviation. In general, XRD equipment is calibrated by the the equipment manufacturer expert using the special instruments to inspect item by item. This calibration highly depends on personnel experience, and the process is complicated and unefficient. This paper discusses the XRD error types and causes, and develops a intelligent auxiliary correction system for XRD based on classification and prediction, to improve the efficiency of error recognition. The system uses the general computer hardware, analyzes the standard sample diffraction data, then identifies the instrument status and assists correction automatically by feature extraction, model training, and other steps. The results show that the system can quickly identify the deviation and achieve the purpose of auxiliary correction.
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刘峰,杨帆,于碧辉.X射线粉末衍射仪智能辅助校正系统.计算机系统应用,2018,27(8):75-80
LIU Feng,YANG Fan,YU Bi-Hui.Intelligent Auxiliary Correction System for X-Ray Powder Diffractometer.COMPUTER SYSTEMS APPLICATIONS,2018,27(8):75-80

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