目的 针对“国家药品快检数据库网络平台”建设过程中近红外光谱的自动化建模和比对功能模块的实现方法和设计思路进行介绍,考察和验证了工作流技术用于实现该模块的可行性。方法 采用科研数据管理与分析工具Pipeline Pilot与药品近红外光谱快速比对算法的基本原理相结合,逐步搭建药品光谱处理和建模工作流,并与工作站软件OPUS进行比较和验证。结果 基于工作流的建模和比对结果与OPUS软件的基本一致,同时还具有自动化的优势,易于使用。结论 工作流技术能够准确、快速和简便的实现近红外光谱自动建模和比对功能,未来还可以灵活引入其他化学计量学方法。
Abstract
OBJECTIVE To introduce the implementation method and design ideas to achieve automatic NIR (near-infrared spectroscopy) modeling and comparison function during the construction of “National Rapid Drug Testing Database Network Platform” and investigate and verify the feasibility of constructing the automatic rapid drug testing module using workflow technology. METHODS Both the scientific data workflow and analysis tool Pipeline Pilot and the basic principle of two quick comparison algorithms of NIR were employed to construct a spectral processing and modeling workflow of drugs. Moreover, validation and comparison were carried out between our method and the instrument workstation software OPUS. RESULTS The established workflow method was not only consistent with the results of OPUS, but also had the advantages of automation and easinessto use. CONCLUSION The scientific workflow technology can be used to achieve automatic modeling and comparison function of NIR and easily introduce other chemometrics method in the future.
关键词
近红外光谱 /
工作流技术 /
自动化建模 /
药品快检方法
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Key words
near-infrared spectroscopy /
workflow technology /
automatic modeling /
rapid drug testing method
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中图分类号:
R917
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参考文献
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