Abstract：To find a more reasonable index to decide whether the universal quantitative NIR model needs to be updated and to develop a general method to update universal quantitative NIR models, the quantitative models for testing ceftazidime, water and arginine contents in ceftazidime for injection were taken as example. The study was performed by analyzing the similarity between new sample spectra and the training set spectra of the original models. At first, new samples of ceftazidime for injection were divided into five groups by cluster analysis. Then representative samples of each group were selected by sample selection strategy. Spectra of those samples were used to update the original quantitative models. The prediction deviation of the new ceftazidime powder injection samples by the models before and after updating was calculated. Decreasing the prediction deviation was regarded as the standard to decide if the updating was effective. At the same time, the correlation coefficient of new sample spectra and reference sample spectra was defined as the index to study the general method for model updating. (Reference sample refers to training set sample) Finally, the proposed method was validated by updating universal models for testing ceftazidime, water and arginine contents in ceftazidime powder injections. Results show that the correlation coefficient of new sample spectra and training set sample spectra of the original model was calculated within modeling wavelength range. It was proved that when correlation coefficient rT<96.5%, the model needs to be updated. Accordingly, rT=96.5% was set as the threshold. The quantitative models were updated by the method mentioned above. As a result, when testing ceftazidime for injection containing sodium carbonate using newly updated models, the average predicting deviation of ceftazidime contents decreased from 8.1% to 2.3%. And the average predicting deviation of water contents decreased from 2.2% to 0.3%. Meanwhile, with regard to samples containing arginine using the updated models, the average predicting deviation of ceftazidime contents decreased from 7.0% to 1.9%. The average predicting deviation of water contents decreased from 0.6% to 0.3%. And that of arginine contents decreased from 2.3% to 0.4%. Conclusion: The newly updated models can be used for testing ceftazidime, water and arginine contens in ceftazidime for injection samples of domestic market. It is reasonable to set rT as the index to decide whether the model needs updating. Moreover, it is necessary to take PCA scores graph of new sample spectra and training set spectra of the original model into account. The proposed method for updating models can be used as a usual approach. And rT=96.5% can be set as the threshold to determine whether the model needs to be updated.
邹文博，冯艳春，胡昌勤* . 注射用头孢他啶中头孢他啶、水分和精氨酸近红外定量模型的更新 [J]. 光谱学与光谱分析, 2014, 34(10): 2617-2622.
ZOU Wen-bo, FENG Yan-chun, HU Chang-qin* . Update of Near-Infrared Models for Testing Ceftazidime, Water and Arginine in Ceftazidime for Injection. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2014, 34(10): 2617-2622.
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