title: SweetSEQer, simple de novo filtering and annotation of glycoconjugate mass spectra.
abstract: The past 15 years have seen significant progress in LC-MS/MS peptide sequencing, including the advent of successful de novo and database search methods; however, analysis of glycopeptide and, more generally, glycoconjugate spectra remains a much more open problem, and much annotation is still performed manually. This is partly because glycans, unlike peptides, need not be linear chains and are instead described by trees. In this study, we introduce SweetSEQer, an extremely simple open source tool for identifying potential glycopeptide MS/MS spectra. We evaluate SweetSEQer on manually curated glycoconjugate spectra and on negative controls, and we demonstrate high quality filtering that can be easily improved for specific applications. We also demonstrate a high overlap between peaks annotated by experts and peaks annotated by SweetSEQer, as well as demonstrate inferred glycan graphs consistent with canonical glycan tree motifs. This study presents a novel tool for annotating spectra and producing glycan graphs from LC-MS/MS spectra. The tool is evaluated and shown to perform similarly to an expert on manually curated data.
authors: Departments of Neurobiology, Harvard Medical School, Boston, Massachusetts 02119, USA. Oliver.Serang@Childrens.Harvard.edu
authors: Oliver
authors: O
authors: Serang
authors: John W
authors: JW
authors: Froehlich
authors: Jan
authors: J
authors: Muntel
authors: Gary
authors: G
authors: McDowell
authors: Hanno
authors: H
authors: Steen
authors: Richard S
authors: RS
authors: Lee
authors: Judith A
authors: JA
authors: Steen
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D006023:Glycoproteins / Q000302:isolation & purification* / Q000652:urine; D006801:Humans; D007223:Infant; D058977:Molecular Sequence Annotation / Q000379:methods* / Q000592:standards; D011134:Polysaccharides / Q000302:isolation & purification* / Q000652:urine; D020539:Sequence Analysis, Protein; D012984:Software; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D006023:Glycoproteins; D011134:Polysaccharides