SPECTRUM PREDICTION METHOD, SPECTRUM PREDICTION APPARATUS AND PROGRAM

摘要

PROBLEM TO BE SOLVED: To provide a spectrum prediction method, a spectrum prediction apparatus and a program which accurately predicts an MSⁿ spectrum by simple calculation.;SOLUTION: Information about a structure of a sugar molecule is read out (step S502). A simulation of deprotonation of the sugar molecule is performed by using the read information about the structure of the sugar molecule, and a deprotonation probability is calculated (step S504). A fragment species generated by the simulation of deprotonation is predicted by using an empirical fragmentation pattern (step S506). The information of the fragment species of the sugar molecule whose generation is simulated is stored (step S508). An MSⁿ spectrum of the sugar molecule is predicted on the basis of the deprotonation probability and the information of the predicted fragment (step S510).;COPYRIGHT: (C)2015,JPO&INPIT