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Poster Presentations
Day 1, June 10（Mon.） Room P1 (Multipurpose Hall)・Room P2 (Conference Room 101+102)
- 1P-39
A Fundamental Study on Automatic Interpretation of Mass Spectra by Global Route Mapping of Fragmentation Reaction
(Kagoshima Univ.)
oHirokazu Takanashi, Narumi Yamada, Tsunenori Nakajima
Aiming to develop an automated structure elucidation technique of unknown substances by automated interpretation of mass spectra, a basic study was conducted using methane and propane as model substances. The electron ionization method was used for ionization and the Single Component-Artificial Force Induced Reaction (SC-AFIR) method3,4) implemented in the GRRM17 program1, 2) was used for the automatic interpretation. As a result, the observed m/z values of ions with relative intensities of 1% or greater in the mass spectra of methane and propane recorded in NIST20 library were perfectly predicted, while the relative intensities of methane’s fragment ions determined with the quasi-equilibrium theory (QET) did not agree with the measured values.