Rapid Determination of Geniposide and Baicalin in Lanqin Oral Solution by Near-Infrared Spectroscopy with Chemometric Algorithms during Alcohol Precipitation

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 1; p. 4
• Main Authors: Ma, Hui, Chen, Ming, Zhang, Siyu, Pan, Hongye, Chen, Yong, Wu, Yongjiang
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 20.12.2022; MDPI
• Subjects: Adaptive sampling; Alcohol; Algorithms; Baicalin; Bioflavonoids; Calibration; Chemical properties; Chemometrics; Chinese medicine; Compression; Control systems; Data analysis; Datasets; Feature selection; Flavones; Flavonoids; Glycosides; Infrared spectra; Infrared spectroscopy; lanqin oral solution; Least squares method; Measurement; Medicine, Chinese; Methods; Model accuracy; Near infrared radiation; Near infrared spectroscopy; Optimization; Oral medication; Population studies; Precipitation (Chemistry); process analysis; Process controls; Production processes; Quality control; Real time; spectroscopy; Spectrum analysis; variable combination population analysis-iteratively retaining informative variables; variable selection; Variables; China; chemometrics; variable selection; spectroscopy; variable combination population analysis-iteratively retaining informative variables; lanqin oral solution; process analysis
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules28010004

The selection of key variables is an important step that improves the prediction performance of a near-infrared (NIR) real-time monitoring system. Combined with chemometrics, NIR spectroscopy was employed to construct high predictive accuracy, interpretable models for the rapid detection of the alcohol precipitation process of Lanqin oral solution (LOS). The variable combination population analysis-iteratively retaining informative variables (VCPA-IRIV) was innovatively introduced into the variable screening process of the model of geniposide and baicalin. Compared with the commonly used synergy interval partial least squares regression, competitive adaptive reweighted sampling, and random frog, VCPA-IRIV achieved the maximum compression of variable space. VCPA-IRIV-partial least squares regression (PLSR) only needs to use about 1% of the number of variables of the original data set to construct models with Rp values greater than 0.95 and RMSEP values less than 10%. With the advantages of simplicity and strong interpretability, the prediction ability of the PLSR models had been significantly improved simultaneously. The VCPA-IRIV-PLSR models met the requirements of rapid quality detection. The real-time detection system can help researchers to understand the quality rules of geniposide and baicalin in the alcohol precipitation process of LOS and provide a reference for the optimization of a LOS quality control system.