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）

Japanese Patent JP6813833

B2

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

Akio Suzuki
Keita Katano
Ryuzo Tanaka
Shogo Teraya
Shinya Sato
Masato Morimoto

JP2017068737A

January 13, 2021

March 30, 2017

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Japan Petroleum Energy Technology Center
eneos corporation
IDEMITSU KOSAN CO.,LTD.
Cosmo Oil Co., Ltd.
JGC Corporation
National Institute of Advanced Industrial Science and Technology

G01N27/62

JP2014503816A
JP2014500506A
JP2016503884A
JP2009525461A
JP2011028926A

US20120156798
CN103269776A

Heiwa International Patent Office

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