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Mass Spectral Data-mining for Alcohol and Ether in Mass Database and Application of Matching Algorithms in the Analysis of Complex Chinese Herbal Medicine

Author: ZuoDong
Tutor: LiangYiZeng
School: Central South University
Course: Analytical Chemistry
Keywords: Data Mining Mass spectrometry database Database matching algorithm Traditional Chinese medicine Fingerprinting
CLC: TQ461
Type: Master's thesis
Year: 2004
Downloads: 230
Quote: 1
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Chemistry, instrumentation science and information science makes modern chemistry data accumulated very rapidly, a large number of chemical information and knowledge hidden in these data, effective extract this knowledge, the development of chemical disciplines will have a huge promoting and guiding role of analytical chemistry workers facing a challenge. Starting from the current development status of chemistry, mass database and database retrieval tools to start, trying to establish an effective method to extract chemical information, also described the complex system of traditional Chinese medicine in the mass spectrum of the match at the same time. The paper is divided into three parts: MS library data mining, the retrieval algorithm comparison in the complex system of traditional Chinese medicine and traditional Chinese medicine fingerprints to establish the preliminary exploration. A. Mass spectrometry data mining library (Chapter II): The main purpose of this part of the mass spectrometry database machine learning to achieve some of the structures of unknown compounds or sub-structure prediction. The information in the first section of the sub-structure prediction approach a new attempt, orthogonal block variable using the QSAR / QSPR Institute and the typical the relevant variables ideological used in mass spectrometry classified information extraction, through this special variable selection algorithm greatly improves the the saturated ether substructure classification results provide a reference for the further development of MS classification and discrimination. Section II proposes a new and different ideas of a traditional mass spectrometry categorical variables categorical variables, by mass spectrometry fragmentation information extraction shedding MS fragmentation process to achieve the purpose of classification, saturated ether substructure classification process performance excellent, useful supplement traditional categorical variables. Section III discusses the results of a mass spectrometry library ethers substances Statistics reflect the statistical relationship between the fragment peaks substructure demonstrated the authenticity of some rules, and Bayesian posterior probability calculation. Retrieval algorithms in the hybrid system of traditional Chinese medicine (Chapter 2) Comparative Study: For complex systems such as Chinese medicine, mass spectrometric detection process can often encounter component intermixed. The mass spectrum generated by the hybrid system does not apply to those high purity mass-oriented retrieval algorithm, so the search results are often not credible. The mass spectrometry academics and stoichiometric scholars have put forward a number of algorithms to solve this problem, this chapter some classic The algorithm is applied to the study of the complicated Chinese medicine system, integrated verify the results of the various algorithms match thinking. TCM fingerprint establish preliminary exploration (Chapter IV): Modernization of Traditional Chinese Medicine is heavily dependent on its level of quality control, fingerprint technology is becoming a powerful tool for quality control of natural products in China and the world. This section is commercially available dish in this volatile oil by gas chromatography fingerprint spectra were studied proposed the establishment of the dishes in this volatile chromatographic fingerprints of the experimental conditions, and determining the volatile oil's main ingredient, at the same time containing the characteristic large peak fingerprint spectra, conducted overall and The two-tier local weighted similarity evaluation, has been validated in a dish of the quality control of Radix.

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