红外光谱法结合化学计量学在儿科中成药分析中的应用研究
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摘要
中成药是以中医药理论为指导,以中药材为原料,按规定的处方和工艺加工成一定剂型的、供临床使用的药物,具有使用安全、体积小、服用方便等优点,中成药中含有多种化学成分,其疗效是多种成分共同作用的综合体现。红外光谱反映的是中成药的宏观指纹特性,利用红外光谱能全面地了解、控制中成药产品的质量,为中成药的质量控制提供科学的依据。本论文采用红外光谱法结合化学计量学手段对20种儿科中成药进行了分析研究,建立了20种中成药的红外指纹图谱,全文共分为六章。
第一章:绪论。对近年来红外光谱法结合化学计量学手段在中药方面的应用研究以及儿科中成药的研究现状进行了综述,并对本论文的研究目的和意义进行了阐述。共引用文献35篇。
第二章:最佳实验条件的选择及方法学考察。对红外光谱的实验条件进行了优化选择,最终确定的最佳实验条件为:过320目筛,与KBr混合比例为6:100,压片质量100 mg,压片压力为70 KN,压片时间为20 s。在最佳实验条件下进行了方法学实验,结果表明红外光谱法具有良好的精密度、稳定性和重复性。
第三章:小儿感冒类药物红外指纹图谱的研究。对同属小儿感冒类药物的8种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率(相似度)对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿感冒类药物的8种药物进行分类鉴别,结果表明:利用人工神经网络可以对8种小儿感冒类药物进行分类鉴别。采用平均值法建立了8种小儿感冒类药物的红外指纹图谱。
第四章:小儿咳喘类药物红外指纹图谱的研究。对同属小儿咳喘类药物的3种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿咳喘类药物的3种药物进行分类鉴别,结果表明:利用人工神经网络可以对3种小儿咳喘类药物进行分类鉴别。采用平均值法建立了3种小儿咳喘类药物的红外指纹图谱。
第五章:小儿厌食类药物红外指纹图谱的研究。对同属小儿厌食类药物的7种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿厌食类药物的7种药物进行分类鉴别,结果表明:利用人工神经网络可以对7种小儿厌食类药物进行分类鉴别。采用平均值法建立了7种小儿厌食类药物的红外指纹图谱。
第六章:小儿口疮类药物红外指纹图谱的研究。对同属小儿口疮类药物的2种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿口疮类药物的2种药物进行分类鉴别,结果表明:利用人工神经网络可以对2种小儿口疮类药物进行分类鉴别。采用平均值法建立了2种小儿口疮类药物的红外指纹图谱。
Chinese Patent Medicine(CPM) is one kind of drug with different dosage forms, which is processed for the clinical application according to the specified prescription and craft using Chinese Herb Medicines as raw materials with the guidance of Traditional Chinese Medicine theory, and it has the advantages of safe using, small volume, easy admistration and so on. CPM contains many kinds of chemical compositions and its curative effect is the comprehensive embodiment of role of many kinds of ingredients. The infrared spectrogram can reflect the macro fingerprint characteristics of CPM. It can be used for the understanding and control of the quality of CPM, and can provide the scientific basis for the quality control of CPM. Twenty kinds of CPMs were studied in this thesis by infrared spectroscopy combined with chemometrics methods, and infrared fingerprints of twenty kinds of CPMs were established. This dissertation consists of 6 chapters.
Chapter one: Introduction. The research progresses of infrared spectroscopy combined with chemonetrics in CPMs in recent years were summarized with 35 references. The objective and significance of this dissertation were described in brief.
Chapter two: The optimization of experimental conditions and the methodological experiment. The experimental conditions of infrared spectroscopy for the analysis of CPM were optimized and the optimum experimental conditions were as follows, particle size of 320 mesh, mixing ratio with KBr of 6:100, quality of 100 milligram, tablet pressing time of 20s, tablet pressing pressure of 70KN. The methodological experiments were carried out under the optimum conditions and the advantage aspects of infrared spectroscopy were found to be good precision, stability and reproducibility.
Chapter three: Study on the infrared fingerprints of pediatric cold medicines. The infrared spectrograms of 8 kinds of CPMs belong to pediatric cold medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and artificial neural network(ANN) were applied to classify the 8 kinds of pediatric cold medicines, and the results show that the identification of 8 kinds of CPMs can be achieved by ANN. The infrared fingerprints of 8 kinds of pediatric cold medicines were established by average method.
Chapter four: Study on the infrared fingerprints of pediatric cough and asthma medicines. The infrared spectrograms of 3 kinds of CPMs belong to pediatric cough and asthma medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degrees, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degree and ANN were applied to classify the 3 kinds of pediatric cough and asthma medicines, and the results show that 3 kinds of CPMs can be classified by ANN. The infrared fingerprints of 3 kinds of pediatric cough and asthma medicines were established by average method.
Chapter five: Study on the infrared fingerprints of pediatric anorexia medicines. The infrared spectrograms of 7 kinds of CPMs belong to pediatric anorexia medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and ANN were applied to classify the 7 kinds of pediatric anorexia medicines, and the results show that 7 kinds of CPMs can be classified by ANN. The infrared fingerprints of 7 kinds of pediatric anorexia medicines were established by average method.
Chapter six: Study on the infrared fingerprints of pediatric canker medicines. The infrared spectrograms of 2 kinds of CPMs belong to pediatric canker medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and ANN were applied to classify the 2 kinds of pediatric canker medicines, and the results show that 2 kinds of CPMs can be classified by ANN. The infrared fingerprints of 2 kinds of pediatric canker medicines were established by average method.
第一章:绪论。对近年来红外光谱法结合化学计量学手段在中药方面的应用研究以及儿科中成药的研究现状进行了综述,并对本论文的研究目的和意义进行了阐述。共引用文献35篇。
第二章:最佳实验条件的选择及方法学考察。对红外光谱的实验条件进行了优化选择,最终确定的最佳实验条件为:过320目筛,与KBr混合比例为6:100,压片质量100 mg,压片压力为70 KN,压片时间为20 s。在最佳实验条件下进行了方法学实验,结果表明红外光谱法具有良好的精密度、稳定性和重复性。
第三章:小儿感冒类药物红外指纹图谱的研究。对同属小儿感冒类药物的8种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率(相似度)对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿感冒类药物的8种药物进行分类鉴别,结果表明:利用人工神经网络可以对8种小儿感冒类药物进行分类鉴别。采用平均值法建立了8种小儿感冒类药物的红外指纹图谱。
第四章:小儿咳喘类药物红外指纹图谱的研究。对同属小儿咳喘类药物的3种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿咳喘类药物的3种药物进行分类鉴别,结果表明:利用人工神经网络可以对3种小儿咳喘类药物进行分类鉴别。采用平均值法建立了3种小儿咳喘类药物的红外指纹图谱。
第五章:小儿厌食类药物红外指纹图谱的研究。对同属小儿厌食类药物的7种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿厌食类药物的7种药物进行分类鉴别,结果表明:利用人工神经网络可以对7种小儿厌食类药物进行分类鉴别。采用平均值法建立了7种小儿厌食类药物的红外指纹图谱。
第六章:小儿口疮类药物红外指纹图谱的研究。对同属小儿口疮类药物的2种儿科中成药的红外图谱进行了测定,采用聚类分析法和特征曲线重合率对同种药物红外光谱的一致性进行了考察,结果表明:同一厂家及不同厂家生产的同种药物的红外图谱之间一致性良好;利用特征曲线重合率和人工神经网络对同属小儿口疮类药物的2种药物进行分类鉴别,结果表明:利用人工神经网络可以对2种小儿口疮类药物进行分类鉴别。采用平均值法建立了2种小儿口疮类药物的红外指纹图谱。
Chinese Patent Medicine(CPM) is one kind of drug with different dosage forms, which is processed for the clinical application according to the specified prescription and craft using Chinese Herb Medicines as raw materials with the guidance of Traditional Chinese Medicine theory, and it has the advantages of safe using, small volume, easy admistration and so on. CPM contains many kinds of chemical compositions and its curative effect is the comprehensive embodiment of role of many kinds of ingredients. The infrared spectrogram can reflect the macro fingerprint characteristics of CPM. It can be used for the understanding and control of the quality of CPM, and can provide the scientific basis for the quality control of CPM. Twenty kinds of CPMs were studied in this thesis by infrared spectroscopy combined with chemometrics methods, and infrared fingerprints of twenty kinds of CPMs were established. This dissertation consists of 6 chapters.
Chapter one: Introduction. The research progresses of infrared spectroscopy combined with chemonetrics in CPMs in recent years were summarized with 35 references. The objective and significance of this dissertation were described in brief.
Chapter two: The optimization of experimental conditions and the methodological experiment. The experimental conditions of infrared spectroscopy for the analysis of CPM were optimized and the optimum experimental conditions were as follows, particle size of 320 mesh, mixing ratio with KBr of 6:100, quality of 100 milligram, tablet pressing time of 20s, tablet pressing pressure of 70KN. The methodological experiments were carried out under the optimum conditions and the advantage aspects of infrared spectroscopy were found to be good precision, stability and reproducibility.
Chapter three: Study on the infrared fingerprints of pediatric cold medicines. The infrared spectrograms of 8 kinds of CPMs belong to pediatric cold medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and artificial neural network(ANN) were applied to classify the 8 kinds of pediatric cold medicines, and the results show that the identification of 8 kinds of CPMs can be achieved by ANN. The infrared fingerprints of 8 kinds of pediatric cold medicines were established by average method.
Chapter four: Study on the infrared fingerprints of pediatric cough and asthma medicines. The infrared spectrograms of 3 kinds of CPMs belong to pediatric cough and asthma medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degrees, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degree and ANN were applied to classify the 3 kinds of pediatric cough and asthma medicines, and the results show that 3 kinds of CPMs can be classified by ANN. The infrared fingerprints of 3 kinds of pediatric cough and asthma medicines were established by average method.
Chapter five: Study on the infrared fingerprints of pediatric anorexia medicines. The infrared spectrograms of 7 kinds of CPMs belong to pediatric anorexia medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and ANN were applied to classify the 7 kinds of pediatric anorexia medicines, and the results show that 7 kinds of CPMs can be classified by ANN. The infrared fingerprints of 7 kinds of pediatric anorexia medicines were established by average method.
Chapter six: Study on the infrared fingerprints of pediatric canker medicines. The infrared spectrograms of 2 kinds of CPMs belong to pediatric canker medicine samples were determined, respectively. The consistency of the infrared spectrograms of the same CPM was investigated by cluster analysis and similarity degree, and the results show that the infrared spectrograms of samples from the same manufacture and different manufactures were in good agreement. The similarity degrees and ANN were applied to classify the 2 kinds of pediatric canker medicines, and the results show that 2 kinds of CPMs can be classified by ANN. The infrared fingerprints of 2 kinds of pediatric canker medicines were established by average method.
引文
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