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MyCompoundID MS/MS Search and DnsID through Web-based Applications

  • Author / Creator
    tang, chenqu
  • The MS/MS spectrum of a compound can be manually interpreted to understand its structure. However, given the fact that manual interpretation of fragmentation spectra is time-intensive and often impractical, libraries containing spectra information have been developed to provide reliable source of metabolite identification. In this work, by applying in silico fragmentation approach, a predicted MS/MS spectrum of a compound was created by compiling a list of fragment ions generated based on chemical bond cleavage of the compound structure. We develop a MS/MS search program which allows a user to search an experimental MS/MS data against our MyCompoundID database which contains 383,000 simulated MS/MS compounds for spectral match. A search program, DnsID, has been developed in MyCompoundID for automated identification of dansyl labeled metabolites. These methods allow user to narrow down the candidate-list which generated from MS search into one or a few unique structures.

  • Subjects / Keywords
  • Graduation date
    2015-11
  • Type of Item
    Thesis
  • Degree
    Master of Science
  • DOI
    https://doi.org/10.7939/R36Q1SV1J
  • License
    This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.
  • Language
    English
  • Institution
    University of Alberta
  • Degree level
    Master's
  • Department
    • Department of Computing Science
  • Supervisor / co-supervisor and their department(s)
    • Lin, Guohui (Computing Science)/Li, Liang (Chemistry)
  • Examining committee members and their departments
    • Kong, Linglong (Mathematical and Statistical Sciences )
    • Li, Liang (Chemistry)
    • Lin, Guohui (Computing Science)