| Near-infrared spectroscopy (for short NIR) is the electromagnetic wave between the utraviolet-visible region and mid-infrared region, which is in the range780-2526 nm (12820-3959cm-1). The overtones and combinations of vibrational modes involving C-H, N-H, O-H and S-H chemical bonds was comprised the absorption of near-infrared spectroscopy. As most of organics have these chemical bonds, the NIRS can be used in many fields. Fast, no pre-processing, simultaneous determination, unpolluted, non-destructive are the advantages of NIRS, that’s why NIRS can be used in Agriculture, Petrochemical, Pharmaceutical, Environment, Food Processing and so on.Herbal medicines and Chinese patent medicines are the tradition medicines in China. Because the drug effect component is rather complexity and multiplicity, meanwhile the appearance is hard to identify, it’s very difficulty to control the quality. However, near-infrared spectroscopy combined with chemometrics provide a wonderful technology for the quality control of Chinese medicine.Under the support of Chongqing Science and Technology Commission program (CSTC2010AC5170), this thesis mainly study on quality control of herbal medicines and Chinese patent medicines by Near Infrared Spectroscopy.1. Determinated simultaneously the content of Gastrodin and Paeoniflorin of tongtian oral liquid by near-infrared spectroscopy. Both of the models were excellent, and they can be used in practice.This method conquered the defect that the common method can’t determinated the couple matter simultaneously.2.The quantitative analysis model for the rapid determinantion of stachydrine hydrochloride of motherwort granules was based by the near infrared spectroscopy combining with the partial least square method. The clustering analysis model of motherwort granules from 9 manufacturers was established, and the samples from the different manufacturers can be primely classified.3.The total alkaloids’quantitative and qualitative analysis of Menispermi Capsule using near infrared spectroscopy were developed, without the fibre-optics probe.4. The total flavonoids’quantitative and qualitative analysis of Ginkgo Biloba Leaf using near infrared spectroscopy were developed, and it was valueable for productive practice.5. Qualitative analysis of pattern recognition for the plantain based on the Near-infrared Spectroscopy.1. Simultaneously Determination content of Gastrodin and Paeoniflorin of tongtian oral liquid by near-infrared spectroscopyA new, rapid analytical method for the analysis of Gastrodin and Paeoniflorin in tongtian oral liquid based on near infrared spectroscopy combined the partial least square method was developed. The content of Gastrodin and Paeoniflorin of the tongtian oral liquid samples was determined by HPLC, then randomly chose 60 samples for calibration set, while other 20 samples were used for validation set. The associated models of the near infrared spectroscopy in calibration set and the corresponding content of Gastrodin and Paeoniflorin were established by the chemometrics. The coefficient of determination of calibration models were 96.28%,94.55%; and the root mean squared error of corss-validation were 0.0336,0.00908, respectively. The coefficient of determination of the prediction models were 94.23%,92.86%; and the root mean squared error of prediction were 0.0453,0.00839, respectively. In the present paper, some precision experiment had been done. The method was accurate, rapid and simple. It maybe applied for the rapid determination of large numbers of samples.2. Quantitative and Qualitative Analysis of motherwort granules by Near Infrared Diffuse Reflectance SpectroscopyThe quantitative analysis model for the rapid determinantion of stachydrine hydrochloride of motherwort granules was based by the near infrared spectroscopy combining with the partial least square method. The coefficient of determination of calibration model was 0.9622, and the root mean squared error of corss-validation was 0.0576. Ten prediction samples were used to validate the performance of the calibration model. The coefficient of determination of the prediction model was 0.9495, and the root mean squared error of prediction was 0.0547. The relative prediction deviation was 4.45. It indicated that this method can be applied to the production and practice. Ultimately, the 3999.6～6502.8 cm-1 wave band of the near infrared spectroscopy was chosen to establish the clustering analysis model of motherwort granules from 9 manufacturers, and the samples from the different manufacturers can be primely classified. Then the clustering analysis model was validated by the prediction set and it indicated that this method was surely much more rapid and accuracy.3. Quantitative Identification and Qualitative Detection of Menispermi Capsule Based on Near- Infrared SpectroscopyThe total alkaloids’quantitative and qualitative analysis of Menispermi Capsule using near infrared spectroscopy were developed.85 batchs samples with three manufacturers were collected. The near-infrared spectroscopy correlated the relevant values to establish the quantitative model. The coefficient of determination of the model, the root mean squared error of corss-validation and the root mean squared error of prediction were 99.63%,1.04,4.49, respectively. The relative prediction deviation was 3.81. It indicated that this method can be applied to the production and practice. Clustering analysis combined with K-nearest neighbour method to distinguish the samples of different manufacturers, and recognition rate were 97%,100%, respectively. From this experiment, some samples can’t be distinguished in first-degree spectroscopy storeroom, and put them into the second-degree, then them can be distinguished by anther condition.4. Establishment and Application of Ginkgo biloba leaf’s quatitative and qualitative analysis Model for NIR SpectroscopyThe total flavonoids’quantitative and qualitative analysis of Ginkgo Biloba Leaf using near infrared spectroscopy were developed. Chose the spectroscopy range from 7501.7 to 4246.5 cm-1 to establish the quantitative model. The coefficient of determination of the model, and the root mean squared error of corss-validation were 98.62%,0.103. The relative prediction deviation was 3.05, and the relative standard deviation of the repeatability experiment for five samples were all below 2%. Therefore, this method can be applied to the production and practice. Two kinds of qualitative analysis were used here, and both of recognition rate were 100%.5. Qualitative analysis of pattern recognition for the plantain based on the Near-infrared Spectroscopy To distinguish the product area of plantain, the near-infrared spectroscopy combined chemometrics can be used. Chose the spectroscopy range from 8003 to 4000cm-1 to establish the cluster analysis quanlitative model. Both the classific rate and prediction rate are 100%. The classific rate of qualitative discriminant analysis was 100%. This method is quick, accurate, and can be applied to the production and practice. The point of view form this experiment is that, the pretreatment method, spectroscopy range of model and appropriate method of quantitative identification is quite exent to the qulity of model. |
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