DEVELOPMENT OF BIOINFORMATICS FOR GLYCOMICS

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. During 2010, we published a software tool "Manatee" for integrating LC/MS peaks in a targeted fashion (1). This tool is used for rapid analysis of glycan LC/MS datasets using a desktop computer. In further work, we have adapted the Decon2LS program, developed by Smith and co-workers at the Pacific Northwest National Laboratory, for deconvolution of LC/MS datasets. Decon2LS accepts native ThermoFisher Scientific mass spectrometer file format. We are testing an alpha version of "DeconTools", a version of this software that accepts native Agilent mass spectrometer file formats. A program called "Compound Reader" was written to assign peaks from the Decon2LS deconvoluted output file to glycan compositions. A team of first year bioinformatics students in the BU Bioinformatics program is now working to build compound scoring functions into the "Compound Reader" in order to facilitate interpretation of complex LC/MS data sets. 1. Dreyfuss, J., Jacobs, C., Gindin, Y., Benson, G., Staples, G., and Zaia, J. (2011) Targeted analysis of glycomics liquid chromatography/mass spectrometry data, Anal Bioanal Chem 399, 727-735.