ポスター発表
第1日 6月10日（月） P会場（多目的ホール・大会議室101＋102）P1会場（多目的ホール）・P2会場（会議室101＋102）
- 1P-39
フラグメンテーション反応の全経路探索によるマススペクトルの自動解釈に向けた基礎的検討
(鹿児島大院)
o高梨啓和・ 山田奈瑠実・ 中島常憲
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.