基于太赫兹时域光谱的生物小分子检测与分析

发布时间：2018-02-02 01:15

本文关键词： 太赫兹时域光谱(THz-TDS) 太赫兹吸收光谱学生物分子量子化学计算集体骨架振动　出处：《电子科技大学》2015年硕士论文　论文类型：学位论文

【摘要】：太赫兹电磁波处于微波和红外波范围之间,频域范围通常在100 GHz~10 THz之间,该波段因具有许多独特的性质而被认为是现今交叉学科研究的一个重要课题。太赫兹技术之所以受到人们的重视,是因为它在无损检测、医疗诊断、超高速电信及对生物分子及系统的特性研究等领域都有很大的应用前景。许多化合物分子内振动模式的频率对应于太赫兹电磁波范围,比如氢键作用力、范德瓦尔斯力、偶极-偶极作用力、晶格振动和一些分子内集体骨架振动等。许多生物分子在太赫兹波段都会有特征光谱的存在,并且太赫兹辐射不会损伤生物分子内部结构,对水、生物分子和非极性的化合物具有特殊作用形式,这使得太赫兹检测技术在生物医学和制药领域拥有很大的发展空间。实验室中测量太赫兹吸收光谱的仪器为Teraview公司所推出的TPS 3000时域光谱仪,这台仪器的太赫兹发射和接收装置都基于光电导天线原理设计而成。本论文中采用THz-TDS原理对两种硫脲样品(4-甲基均二苯硫脲和1-(2-羟乙基)-1-甲基-3-苯基硫脲)和四种对位苯胺样品(对氯苯胺、对甲苯胺、对硝基苯胺和对甲氧基苯胺)进行太赫兹特征吸收谱测量。结果显示这六种生物分子样品在0.06-3THz波段都出现了指纹特征吸收谱线。根据对这六种药物中间体模型GAUSSIAN09量子化学仿真结果表明,太赫兹频段内的吸收特性与分子整体骨架运动相关。通过剑桥晶体数据库(CCDC)中的晶体文件可以更加直观的观察到弱相互作用的所在的晶体位置以及种类,并推导出分子中非键作用力对太赫兹吸收谱的影响。指纹谱的形成归根于分子构造和整体结构的差异,因此太赫兹吸收光谱能有效地鉴别这些药物中间体样品。本文还尝试对单分子计算模型进行改进,创建硫脲样品双分子模型并进行仿真优化计算,得到更加精确的仿真结果数据,所得理论光谱与实验数据相比一致性较好,具有相同的变换趋势,对生物小分子仿真与实验结合具有非常重要的意义。除此之外,在实际数据处理过程中为了便于THz-TDS光学参数提取和数据比对,本文中设计了一款MATLAB人机交互图形化用户界面(GUI),可以使数据处理及对比更加快捷、有效,极大地方便了后续课题的拓展和延伸。
[Abstract]:Terahertz electromagnetic wave is between microwave and infrared wave range, and frequency domain is usually between 100 GHz~10 THz. Because of its many unique properties, this band is considered to be an important subject of cross-disciplinary research. Terahertz technology has been paid attention to because of its nondestructive testing, medical diagnosis. Ultra-high speed telecommunications and the study of the characteristics of biomolecules and systems have great application prospects. The frequencies of intramolecular vibration modes of many compounds correspond to terahertz electromagnetic wave range such as hydrogen bond force. Van der Waals force, dipole-dipole force, lattice vibration and some intramolecular collective skeleton vibrations. Many biomolecules have characteristic spectra in terahertz band. And terahertz radiation does not damage the internal structure of biomolecules and has a special form of action on water biomolecules and nonpolar compounds. This allows terahertz detection technology to be developed in biomedical and pharmaceutical fields. The instruments used to measure terahertz absorption spectra in the laboratory are TPS from Teraview. 3000 time domain spectrometer. The terahertz transmitter and receiver of this instrument are designed on the basis of photoconductive antenna principle. In this paper, the THz-TDS principle is used to study two thiourea samples: 4-methyl-p-diphenylthiourea and 1-( 1). 2-hydroxyethyl-1-methyl-3-phenylthiourea) and four para-aniline samples (p-chloroaniline). P-toluidine. P-nitroaniline and p-methoxyaniline). The characteristic absorption spectra of terahertz have been measured. The results show that the characteristic absorption spectra of the six biomolecules have appeared in the range of 0.06-3THz. According to the six drug intermediates model GAUSSI, the characteristic absorption spectra of the six biomolecules have been observed in the range of 0.06-3THz. AN09 quantum chemistry simulation results show that. The absorption characteristics in the terahertz band are related to the movement of the whole molecular skeleton. CCDC via the Cambridge Crystal Database. The crystal file can be more intuitively observed where the weak interaction is located and where the crystal type is. The influence of non-bonding force on THz absorption spectrum is deduced. The formation of fingerprint spectrum is based on the difference of molecular structure and global structure. Therefore, terahertz absorption spectrum can effectively identify these drug intermediates. This paper also tries to improve the single molecule calculation model, create the thiourea sample bimolecular model and carry on the simulation optimization calculation. More accurate simulation results are obtained, the theoretical spectra are consistent with the experimental data, and have the same trend of transformation. In addition, in the process of practical data processing, in order to facilitate the THz-TDS optical parameters extraction and data comparison. In this paper, we design a graphical user interface of MATLAB human-computer interaction, which can make data processing and contrast faster and more effective, and greatly facilitate the extension and extension of the follow-up project.
【学位授予单位】：电子科技大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：Q74;O441.4

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