The Automatic Quality Control Tools Development Of Clinical Metabonomic Data

Metabonomics is a science of recognizing and identifying metabolites.The mainly research object of metabonomics is the small molecule metabolites which are substrates and products of various metabolic pathways.Due to the variety of sample processing methods,detection platforms and analytical techniques,the high reproducibility and precision required by clinical and medical research institutes cannot be met,Therefore,quality control for metabonomic data between different platforms and different laboratories has become a key technical issue in metabonomics research.In view of this,this dissertation focus on the quality control of metabonomic data and the development of automatic quality control tools.The main contributions of this dissertation are as follows:(1)This dissertation completes the requirement analysis and design of the quality control tools.The functional requirements and non-functional requirements of the tool are introduced based on the survey of metabolomics analysts and the research on the current status of metabolomics quality control.Then this dissertation determines the architecture and the functional modules of the tool,and carrys out the visualization design and process design.(2)A screening method of metabolites based on genetic algorithm is put forward.According to the characteristics of metabonomic data,this dissertation proposes a screening method of metabolites based on genetic algorithm and a feature evaluation function based on DBSCAN.This algorithm takes the complete set of detection results of the Standard Reference Materia as input,genetic algorithm is applied to search the feature subset,feature evaluation function is used to evaluate the subset,finally the algorithm obtains the optimal subset and outputs the target metabolites.Experimental results show that the data consistency is quite good compared to the raw data,and the screening metabolites can be used as a basis cross-platform data comparison standard.(3)This dissertation constructs a complete set of comprehensive evaluation index system of metabonomic data quality under the premise of the study of evaluation of metabonomic data quality and the characteristics of metabonomic data at home and abroad.The mathematical model of metabonomic data evaluation is established,and the weight value of each index in the evaluation index system is determined by the analytic hierarchy process.(4)This dissertation implements an automatic quality control tools for metabonomic data.This tool can automatically evaluate the quality of metabonomic data,and display the visualized results for each index in evaluation index system of metabonomic data.For metabolites which are abnormal during the quality control,this tool proposes a method to display the metabolic pathway.