DETERMINATION OF CHEMISTRY EXPERIMENTAL FORMULA ON UNKNOWN CHEMICAL COMPOUND USING ACCURATE ION MASS MEASUREMENTS OF ALL ISOTOPES

摘要

PROBLEM TO BE SOLVED: To provide a method for determining experimental formula of an analyte from measured mass spectrum including main peak (A) and one ore more isotope peaks (A+1, A+2, ... A+n).;SOLUTION: This method comprises a process to compare relative isotope intensity of the measured isotope peaks (A+1, A+2, ... A+n) with calculated relative isotope intensity of the isotope ion proposed in the experimental formula, and a process to compare relative mass defect of the measured isotope peaks with calculated relative mass defect of the isotope ion proposed in the experimental formula. Based on these comparison results, the experimental formula scheme to be a major candidate of analyte ion will be determined.;COPYRIGHT: (C)2007,JPO&INPIT