Title:
多成分混合物の分子構造を近似的に特定する方法及びプログラム（ＣＳＡ１ｓ）
Document Type and Number:
Japanese Patent JP6813833
Kind Code:
B6
Abstract:
To specify a molecular structure of each component forming a multicomponent mixture.SOLUTION: A method includes; a step 1 of performing a mass spectrometry for a multicomponent mixture, specifying a molecular formula of a molecule belonging to each peak, and specifying an abundance of the molecule corresponding to the molecular formula; a step 2 of performing a collision-induced dissociation for the multicomponent mixture; a step 3 of performing the mass spectrometry on each fragment iron generated by the collision-induced dissociation and specifying a structure and the abundance of a core of each fragment ion; a step 4 of dividing the molecule belonging to each peak of step 1 into the "class" based on "the type and the number of hetero atoms and the DBE value" and estimating a state and the abundance for the molecule belonging to each "class"; a step 5 of determining the structure of the core, determining and allocating a side chain and a cross-link for each molecule whose state is estimated in step 4; and step 6 of optimizing the abundance of each molecule estimated in step 1 using the analysis information with the whole original multicomponent mixture as a target.SELECTED DRAWING: Figure 1
Inventors:
鈴木 昭雄
片野 恵太
田中 隆三
寺谷 彰悟
佐藤 信也
森本 正人
片野 恵太
田中 隆三
寺谷 彰悟
佐藤 信也
森本 正人
Application Number:
JP2017068737A
Publication Date:
February 10, 2021
Filing Date:
March 30, 2017
Export Citation:
Assignee:
一般財団法人石油エネルギー技術センター
ＥＮＥＯＳ株式会社
出光興産株式会社
コスモ石油株式会社
日揮株式会社
国立研究開発法人産業技術総合研究所
ＥＮＥＯＳ株式会社
出光興産株式会社
コスモ石油株式会社
日揮株式会社
国立研究開発法人産業技術総合研究所
International Classes:
G01N27/62