Structures Derived from Mass Spectrometric Peptide Fragmentation Pathways Explored by Combined Experimental and Theoretical Approaches

质谱（MS）近年来已成为生物科学中使用的主要分析工具之一，并构成蛋白质组学的最重要组成部分之一。质谱的发展包括引入适用于大型生物分子的电离技术，提高质谱仪的质量范围和分辨率，以及开发处理产生的大量数据的新算法。串联质谱（MS/MS）是应用于蛋白质和多肽的最重要的质谱技术之一，它涉及到离子的产生和解离，本课题是通过实验和计算的方法来确定多肽离子和片段的结构，研究组合化学技术合成的肽库实体的MS/MS谱。这些研究将涵盖在日常实践中出现的最重要的肽类（例如色氨酸肽）。我们的研究将导致对肽离子结构和反应的详细了解，并将提供“测序规则”，这将改进基于ms的蛋白质组学中使用的可用蛋白质鉴定算法。

Mass spectrometry (MS) has recently become one of the major analytical tools used in biosciences and constitutes one of the most important ingredients of proteomics. The evolution of MS has involved the introduction of ionization techniques applicable to large bio-molecules, improving the mass range and resolution of mass spectrometers, and development of new algorithms for handling the extensive data produced. Tandem mass spectrometry (MS/MS) is one of the most important MS techniques applied to proteins and peptides which involves creation and dissociation of ions of the present proposal are determination of the structure of peptidce ions and fragments by using experimental and computational approach to investigate the MS/MS spectra of intities of peptice libraries synthesized by using combinatorial chemistry techniques. These investigations will cover the most important peptide classes (for example tryptic peptides) occurring in everyday practice. Our studies will lead to detailed understanding of the structure and reactions of peptide ions and will provide 'sequencing rules' which will improve the available protein identification algorithms used in MS-based proteomics.