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基于MATLAB平台集成开发了一个红外光谱建模工具包。工具包按照软件工程思想,包括光谱文件存取整合模块、预处理模块(谱图处理、目标物质浓度处理)、波段优化模块、建模模块、模型评价模块等5个模块,实现了光谱文件存取整合、光谱预处理、波段选择与优化、建模、评价等多项功能,并提供了一个直观可视、便于操作的图形用户界面(Graphical User Interface,GUI),从而让红外光谱建模工作变得简单、易上手,大大减轻了医药研究相关人员的工作量。并以中药材枸杞中铜元素的含量分析为例,展示了该红外光谱建模工具包的简单使用方法。
Based on the MATLAB platform, an infrared spectrum modeling toolkit was developed. According to the software engineering idea, the toolkit includes five modules: spectrum file access integration module, preprocessing module (spectrum processing, target substance concentration processing), band optimization module, modeling module and model evaluation module, Integration, spectral preprocessing, band selection and optimization, modeling, evaluation and many other functions, and provides an intuitive visual, easy to operate graphical user interface (Graphical User Interface, GUI), so that infrared spectral modeling work Become simple, easy to use, greatly reducing the workload of medical research related personnel. Taking the analysis of the content of copper in Chinese wolfberry as an example, the simple method of using the infrared spectrum modeling kit is demonstrated.