Near Infrared Spectral Similarity Combined with Variable Selection Method in the Quality Control of Flos Lonicerae: A Preliminary Study

Abstract This paper indicates the possibility to use near infrared (NIR) spectral similarity as a rapid method to estimate the quality of Flos Lonicerae . Variable selection together with modelling techniques is utilized to select representative variables that are used to calculate the similarity. NIR is used to build calibration models to predict the bacteriostatic activity of Flos Lonicerae . For the determination of the bacteriostatic activity, the in vitro experiment is used. Models are built for the Gram‐positive bacteria and also for the Gram‐negative bacteria. A genetic algorithm combined with partial least squares regression (GA‐PLS) is used to perform the calibration. The results of GA‐PLS models are compared to interval partial least squares (iPLS) models, full‐spectrum PLS and full‐spectrum principal component regression (PCR) models. Then, the variables in the two GA‐PLS models are combined and then used to calculate the NIR spectral similarity of samples. The similarity based on the characteristic variables and full spectrum is used for evaluating the fingerprints of Flos Lonicerae , respectively. The results show that the combination of variable selection method, modelling techniques and similarity analysis might be a powerful tool for quality control of traditional Chinese medicine (TCM).