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2017 Fiscal Year Final Research Report

Development of Quantitative Method to Analyze Conformational Diversity of Organic Ions Basing on thier Mobility Distribution

Research Project

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Project/Area Number 15K13730
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Analytical chemistry
Research InstitutionKagoshima University

Principal Investigator

UEDA Takehiko  鹿児島大学, 理工学域工学系, 准教授 (80293893)

Co-Investigator(Kenkyū-buntansha) 高梨 啓和  鹿児島大学, 理工学域工学系, 准教授 (40274740)
Project Period (FY) 2015-04-01 – 2018-03-31
Keywordsイオンモビリティ / コンフォメーション / 衝突断面積 / 農薬 / 代謝産物 / 環境変化体 / CCS / PTPWs
Outline of Final Research Achievements

By rationally accounting the conformational diversity of organic ions of interest, we have proved that distinguishing chemical isomers of identical mass with same sets of functional groups is successfully achieved through the ion-mobility analysis even the amount of the target ions is very low and almost trace. A systematic conformer generation algorithm was employed for elucidation of conformational divergence during flying through the drift tube of the analyzer, and semi-empirical quantum energy determination followed by the calculation of collision cross sections of the conformers were performed for each cases in the analysis of pesticides after degradation in natural environments. There are a lot of possible isomers of identical m/e ratio but with different mobility distributions based on their conformational diversity. Our theoretical prediction successfully distinguished those isomers in most cases.

Free Research Field

計算物理化学

Academic Significance and Societal Importance of the Research Achievements

空気中を漂うウイルスや食品に含まれる残留農薬など、私たちの身の回りには様々なリスク要因があり、その存在や含有量を素早く的確に分析して明らかにする技術は大変重要です。検出したい分子だけを識別するために、その分子の重さや大きさ、あるいは性質を利用して分子を識別することに加えて、本研究では新しいデータ解析技術を導入することで、分子の形の微妙な差異を利用して、よく似た物質の中からリスクのあるものだけを検出することに成功しました。さらにこの方法は、生体内で見られるありのままの分子の動きについての情報を引き出すことができ、薬剤の作用の仕方や病原体の感染の仕方などを調べるために役立てられます。

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Published: 2019-03-29   Modified: 2020-07-01  

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