MASS SPECTROMETRY DATA ANALYSIS SYSTEM, MASS SPECTROMETRY DATA ANALYSIS PROGRAM, AND COMPOUND ANALYSIS SYSTEM

摘要

PROBLEM TO BE SOLVED: To provide a mass spectrometry data analysis system, a mass spectrometry data analysis program, and a compound analysis system for precisely identifying a parent ion or estimating the structure of the parent ion by utilizing multistage dissociation mass spectrometry data (MSn(n≥3) data), where no data are present on a database, when performing mass spectrometry by performing the multistage dissociation of the parent ion. SOLUTION: A molecular orbital analysis, and molecular dynamic calculation are performed for the structure of a preestimated parent ion and a precursor ion at each dissociation stage, thus precisely deriving/displaying the structure of the parent ion and the structure of the precursor ion at each dissociation stage. COPYRIGHT: (C)2004,JPO&NCIPI