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Journals ACM SIGBIO Newsletter Volume 15 Issue 3

Identification of volatile and semi-volatile molecules using traditional electron ionization mass spectrometry has been successful. The major contributor to this success is the reproduceability of the mass spectra, which allow identification of components based on comparison of fragmentation patterns within very large databases. However, this approach is not useful for the identification of typical nonvolatile biomolecules. Tandem mass spectrometry with collision induced dissociation (CID) has the potential to provide structure-specific fragmentation from non-volatile biomolecules.The recognition of these molecules based on CID is not an easy task, since the spectra generated for a given molecule are not as reproducible as in traditional electron ionization mass spectrometry. Also, the rules governing the formation of CID produced ions are not completely understood.In this study we investigate the use of the Kohonen Self-Organized Mapping (SOM) neural network to generate and test signatures (fragmentation patterns) for a given set of non-volatile biomolecules using spectra generated by tandem mass spectrometry with CID. The signatures then may be used as a discriminator for identifying unknown non-volatile biomolecules.

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Identifying and testing of signatures for non-volatile biomolecules using tandem mass spectra

Hashemi, Ray R.; Schafer, Theresa M.; Hinson, William G.; Lay Jr., Jackson O.
ACM SIGBIO Newsletter , Volume 15 (3)
Association for Computing Machinery – Dec 1, 1995

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