面向材料基因组的材料信息学技术研究

发布时间：2018-04-16 00:39

本文选题：材料信息学 + 基础理论　；参考：《电子科技大学》2017年硕士论文

【摘要】：信息学是21世纪兴起的热门学科,信息技术在传统学科的应用,变革了传统学科的研究模式,加速了传统学科的发展,并产生了诸多新兴学科如生物信息学和化学信息学等。随着材料基因组计划的实施、材料计算科学的发展以及高通量技术的不断普及,材料基础数据量急剧增加,对材料数据进行系统化管理的需求日趋紧迫。工业的飞速发展对所需的材料性能要求逐渐变高,在传统材料研究模式周期较长且急需转变材料研发模式的现状下,将先进的信息技术应用到新材料的研发中,通过对材料基础数据进行分析、挖掘、并建立预测模型,将进一步加速新材料的研究进程,材料信息学应运而生。作为一门新的交叉学科,材料信息学的发展面临着前所未有的机遇和挑战。结合材料信息学的研究现状可知,材料信息学尚未有完整的理论架构体系。为了实现对材料信息学学科基础理论系统的建立,促进材料信息学理论架构的实现,本文的主要研究内容如下:1、研究了材料信息学学科的基础理论。主要分析了材料基因组技术和人类基因组技术的相似之处,借鉴生物信息学对材料信息学进行研究,提出了学科的定义、分析了学科的内涵、介绍了学科的主要研究内容,最后对材料信息学的发展趋势进行了分析。2、提出了材料信息学的理论架构。结合对材料信息学的研究理解,分析其工作流程,即数据生产、数据采集、数据存储、数据处理、数据呈现,揭示了工作流程和材料领域的知识体系之间的关系。研究了材料信息学的基本功能架构,包括数字化材料设计和材料数据库的基本功能。提出了较为完整的材料信息学理论架构,包括设备层、数据层、存储层、网络层、功能层、应用层、用户层,并对此七个层次进行了详细的研究和介绍。3、研究了材料信息学理论架构的实现载体即材料基因协同创新网络的架构。首先,对材料基因协同创新网络的内涵和数据流程进行了分析。其次,研究了材料基因协同创新网络的架构体系即云-网-端架构,分析每一部分的重要组成。最后,对材料基因协同创新网络的发展规律和网络实现所需的关键技术做以介绍。材料基因协同创新网络遵循网络发展的规律“梅特卡夫定律”,其发展符合网络价值随着网络用户数量的增长呈指数级增长的发展规律。4、实现了材料数据的信息化采集工具即实验宝软件。首先,介绍了实验宝的总体设计架构;其次,对实验宝前端和后台服务器的交互进行了研究,包含API接口介绍和数据传输格式JSON格式介绍;最后,针对实验宝的主要功能模块的设计和实现流程进行了详细介绍。
[Abstract]:Informatics is a hot subject rising in the 21st century. The application of information technology in traditional disciplines has changed the research mode of traditional disciplines, accelerated the development of traditional disciplines, and produced many new disciplines such as bioinformatics and chemical informatics.With the implementation of the material genome project, the development of material computing science and the popularization of high-throughput technology, the amount of material basic data increases rapidly, and the need for systematic management of material data becomes more and more urgent.With the rapid development of industry, the requirement of material performance becomes higher and higher gradually. Under the condition of long period of traditional material research mode and urgent need to change the material research mode, advanced information technology is applied to the research and development of new materials.By analyzing, mining and building prediction model of material basic data, the research process of new materials will be further accelerated, and material informatics will emerge as the times require.As a new interdisciplinary subject, the development of material informatics is facing unprecedented opportunities and challenges.According to the current situation of material informatics, there is no complete theoretical framework of material informatics.In order to establish the basic theory system of material informatics and promote the realization of material informatics, the main contents of this paper are as follows: 1. The basic theory of material informatics is studied.This paper mainly analyzes the similarities between material genome technology and human genome technology, uses bioinformatics for reference to study material informatics, puts forward the definition of subject, analyzes the connotation of subject, and introduces the main research contents of subject.Finally, the development trend of material informatics is analyzed, and the theoretical framework of material informatics is put forward.Based on the research and understanding of material informatics, this paper analyzes the relationship between the workflow and the knowledge system in the field of materials, that is, data production, data collection, data storage, data processing and data presentation.The basic functional framework of material informatics, including the design of digital materials and the basic functions of material database, is studied.A complete theoretical framework of material informatics is proposed, including device layer, data layer, storage layer, network layer, function layer, application layer, user layer.At the same time, the seven levels are studied and introduced in detail, and the framework of material gene collaborative innovation network (MGCIAN) is studied in detail, which is the realization of the theoretical framework of material informatics.Firstly, the connotation and data flow of material gene collaborative innovation network are analyzed.Secondly, the architecture of material gene collaborative innovation network, namely cloud-net-end architecture, is studied, and the important components of each part are analyzed.Finally, the development rule of material gene collaborative innovation network and the key technologies needed to realize the network are introduced.Material gene collaborative innovation network follows the law of network development, "Metcalfe's law".Its development accords with the law that the value of network increases exponentially with the increase of the number of network users. It realizes the information-based acquisition tool of material data, that is, the experimental treasure software.First of all, it introduces the overall design framework of experimental treasure. Secondly, the interaction between the front end of experimental treasure and background server is studied, including the introduction of API interface and JSON format of data transmission format.The design and implementation flow of main function modules of experimental treasure are introduced in detail.
【学位授予单位】：电子科技大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TB30;TP311.52

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