title: Robust PLS Prediction Model for Saikosaponin A in Bupleurum chinense DC. Coupled with Granularity-Hybrid Calibration Set.
abstract: This study demonstrated particle size effect on the measurement of saikosaponin A in Bupleurum chinense DC. by near infrared reflectance (NIR) spectroscopy. Four types of granularity were prepared including powder samples passed through 40-mesh, 65-mesh, 80-mesh, and 100-mesh sieve. Effects of granularity on NIR spectra were investigated, which showed to be wavelength dependent. NIR intensity was proportional to particle size in the first combination-overtone and combination region. Local partial least squares model was constructed separately for every kind of samples, and data-preprocessing techniques were performed to optimize calibration model. The 65-mesh model exhibited the best prediction ability with root mean of square error of prediction (RMSEP) = 0.492 mg·g(-1), correlation coefficient (R P ) = 0.9221, and relative predictive determinant (RPD) = 2.58. Furthermore, a granularity-hybrid calibration model was developed by incorporating granularity variation. Granularity-hybrid model showed better performance than local model. The model performance with 65-mesh samples was still the most accurate with RMSEP = 0.481 mg·g(-1), R P = 0.9279, and RPD = 2.64. All the results presented the guidance for construction of a robust model coupled with granularity-hybrid calibration set.
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100102, China ; Key Laboratory of TCM-Information Engineering of State Administration of TCM, Beijing 100102, China ; Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing 100102, China.
authors.forename: Zhisheng
authors.identifier: 0000-0002-4004-9728
authors.initials: Z
authors.lastname: Wu
authors.affiliation: World Federation of Chinese Medicine Societies, Beijing 100101, China.
authors.forename: Min
authors.initials: M
authors.lastname: Du
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100102, China ; Key Laboratory of TCM-Information Engineering of State Administration of TCM, Beijing 100102, China ; Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing 100102, China.
authors.forename: Xinyuan
authors.initials: X
authors.lastname: Shi
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100102, China ; Key Laboratory of TCM-Information Engineering of State Administration of TCM, Beijing 100102, China ; Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing 100102, China.
authors.forename: Bing
authors.initials: B
authors.lastname: Xu
authors.affiliation: Beijing University of Chinese Medicine, Beijing 100102, China ; Key Laboratory of TCM-Information Engineering of State Administration of TCM, Beijing 100102, China ; Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing 100102, China.
authors.forename: Yanjiang
authors.initials: Y
authors.lastname: Qiao
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