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

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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.