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.