SimGlycan® predicts structure of glycans from the MS/MS and multi-stage mass spectrometry (MSn) data. Furthermore, comprehensive support for resolving glycopeptides using LC-MS/MS glycopeptide data facilitates glycosylation studies. SimGlycan® accepts experimental MS/MS data, matches them with its own database and finally generate a list of ranked candidate structures. Rank of each candidate indicates the proximity between the candidate structure and the experimental glycan. The rank is calculated based on a robust scoring mechanism that considers structure specific diagnostic ions observed in the experimental MS/MS spectra as well as the intensity of those observed peaks. SimGlycan® also supports multistage mass spectrometry (MSn) data analysis for isomers differentiation.
SimGlycan® accepts the experimental MS/MS and Multi Stage/Sequential mass spectrometry (MSn, n>2) data, matches them with its own database of theoretical fragments and generates a list of probable candidate structures. Each structure is scored to reflect how closely it matches your experimental data. Apart from the structural information, other biological information for the probable molecular structures such as the glycan class (N-Linked, O-Linked heparin, lipopolysaccharide etc.), reaction, pathway and enzyme are also made available for easy reference in case of structural elucidation of glycans while in the case of glycopeptide qualitative analysis, information such as Protein ID, Protein Name, Source, Classification, Class, peptide sequence, peptide mass etc. are made available for identified glycopeptides.
Protein Glycosylation, which is a key post-translational modification, is the result of addition of a glycan to a peptide sequence. Glycopeptides are known to exhibit multiple biological functions. In order to identify distinct functional properties for defined structural features, detailed information on the respective glycan moieties is essential. In order to understand all these phenomena, glycosylation analysis is an area of growing interest. Glycans have also been found to participate in many biological processes including embryonic development, inter and intracellular activities, coordination of immune functions, pathogens homing on their host tissues, cell division processes and protein regulations and interactions.