Effect of Algorithms for Calibration Set Selection on Quantitatively Determining Asiaticoside Content in Centella Total Glucosides by Near Infrared Spectroscopy
Abstract：The appropriate algorithm for calibration set selection was one of the key technologies for a good NIR quantitative model. There are different algorithms for calibration set selection, such as Random Sampling (RS) algorithm, Conventional Selection (CS) algorithm, Kennard-Stone(KS) algorithm and Sample set Portioning based on joint x-y distance (SPXY) algorithm, et al. However, there lack systematic comparisons between two algorithms of the above algorithms. The NIR quantitative models to determine the asiaticoside content in centella total glucosides were established in the present paper，of which 7 indexes were classified and selected, and the effects of CS algorithm，KS algorithm and SPXY algorithm for calibration set selection on the accuracy and robustness of NIR quantitative models were investigated. The accuracy indexes of NIR quantitative models with calibration set selected by SPXY algorithm were significantly different from that with calibration set selected by CS algorithm or KS algorithm, while the robustness indexes, such as RMSECV and |RMSEP-RMSEC|, were not significantly different. Therefore，SPXY algorithm for calibration set selection could improve the predicative accuracy of NIR quantitative models to determine asiaticoside content in centella total glucosides, and have no significant effect on the robustness of the models, which provides a reference to determine the appropriate algorithm for calibration set selection when NIR quantitative models are established for the solid system of traditional Chinese medcine.
Key words：Near infrared spectroscopy;Calibration set selection;Partial least square regression;Diffuse reflectance
詹雪艳，赵 娜，林兆洲，吴志生，袁瑞娟，乔延江*. 校正集选择方法对于积雪草总苷中积雪草苷NIR定量模型的影响 [J]. 光谱学与光谱分析, 2014, 34(12): 3267-3272.
ZHAN Xue-yan, ZHAO Na, LIN Zhao-zhou, WU Zhi-sheng, YUAN Rui-juan, QIAO Yan-jiang*. Effect of Algorithms for Calibration Set Selection on Quantitatively Determining Asiaticoside Content in Centella Total Glucosides by Near Infrared Spectroscopy. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2014, 34(12): 3267-3272.
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