Oligosaccharides fragmentation pattern analysis system and oligosaccharides fragmentation pattern analysis method

An oligosaccharides fragmentation pattern analysis method for analyzing a fragmentation pattern of an oligosaccharide ionized to obtain mass spectra for oligosaccharides, by calculation based on the molecular structure, the method comprising steps of:

• geometry optimization for calculating the optimized structure of the oligosaccharide ionized by addition of a cation;
• binding parameter extraction for extracting multiple kinds of binding parameters which relate to bond strengths for multiple candidate bonds, respectively, which are to be the candidate of cleavage site within the oligosaccharide, on the basis of results of calculation in the geometry optimization step;
• parameter conversion for converting respective multiple kinds of binding parameters extracted at the binding parameter extraction step into binding scores such that the binding score correlates to magnitude relationship of the same kind of binding parameter in the multiple candidate bonds;
• weight information reading for reading the weight information which represents contribution to respective bond strengths of multiple kinds of the binding scores correlating to the multiple kinds of binding parameters, from the weight information storing part;
• and
• total score calculation for determining total score of the multiple kinds of binding scores in each candidate bond as the information representing the fragmentation pattern of the oligosaccharide such that the multiple kinds of binding parameters are weighed according to the weight information read in the weight information reading step.

A program for analyzing a fragmentation pattern of an oligosaccharide ionized to obtain mass spectra for oligosaccharides, by calculation based on the molecular structure, the program allowing a computer to execute steps of:

• geometry optimization for calculating the optimized structure of the oligosaccharide ionized by addition of a cation;
• binding parameter extraction for extracting multiple kinds of binding parameters which relate to bond strengths for multiple candidate bonds, respectively, which are to be the candidate of cleavage site within the oligosaccharide, on the basis of results of calculation in the geometry optimization step;
• parameter conversion for converting respective multiple kinds of binding parameters extracted at the binding parameter extraction step into binding scores such that the binding score correlates to magnitude relationship of the same kind of binding parameter in the multiple candidate bonds;
• weight information reading for reading the weight information which represents contribution to respective bond strengths of multiple kinds of the binding scores correlating to the multiple kinds of binding parameters, from the weight information storing part;
• and
• total score calculation for determining total score of the multiple kinds of binding scores in each candidate bond as the information representing the fragmentation pattern of the oligosaccharide such that the multiple kinds of binding parameters are weighed according to the weight information read in the weight information reading step.