基于MATLAB平台集成开发红外光谱建模工具包

A MATLAB based toolbox for development of infrared spectra model

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。

A MATLAB based toolbox for development of infrared spectra modal was programmed. On the basis of SE （Software Engineering） mindset, five modules were included in the toolbox, which are spectra file save/load integrated module, preprocessing module （preprocessing of spectra and object data）, spectra optimizing module, model developing module, and model evaluation module. Many functions were implemented in this toolbox, including file access, spectra pretreatment, band selection and optimization, model development and evaluation. It also has a visual, intelligible, easy operating graphical user interface. With this toolbox, the medical researchers can easily and comfortably handle the model development. Thus, their workload and labor will be considerably reduced. An example was given to explain the use of the toolbox, which is determination of the content of Cu in Lycium barbarum.