Novel Software for the Assignment of Peaks from Tandem Mass Spectrometry Spectra of Synthetic Polymers

Konstantinos Thalassinos, Anthony T. Jackson, Jonathan P. Williams, Gillian R. Hilton, Susan E. Slade, James Scrivens

    Research output: Contribution to journalArticlepeer-review

    18 Citations (Scopus)

    Abstract

    Novel software has been developed to aid the interpretation of tandem mass spectrometry (MS/MS) data from synthetic polymers. The software is particularly focused toward aiding the end-group determination of these materials by significantly speeding up the interpretation process. This allows information on the initiator and/or chain transfer agents, used to generate the polymer, and the mechanism of termination to be inferred from the data much more rapidly. The software allows the validity of hypothesized structures to be rapidly tested by automatically annotating the data file using previously proposed fragmentation rules for synthetic polymers. Low-energy collision-induced dissociation (CID) data from methacrylate, styrene, and polyether oligomers are used as example data for the software. Exact-mass CID information was used to aid the understanding of the dissociation mechanism of the polymers. The software can use exact-mass data to provide more confidence in the results. The MS/MS results indicate that the fragmentation pathways are those previously proposed for these polymers.

    Original languageEnglish
    Pages (from-to)1324-1331
    Number of pages8
    JournalJournal of the American Society for Mass Spectrometry
    Volume18
    Issue number7
    DOIs
    Publication statusPublished - 1 Jul 2007

    Fingerprint Dive into the research topics of 'Novel Software for the Assignment of Peaks from Tandem Mass Spectrometry Spectra of Synthetic Polymers'. Together they form a unique fingerprint.

    Cite this