TOHOKU UNIVERSITY Researchers - Takatoshi Matsumoto

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Takatoshi Matsumoto

Section

Institute of Multidisciplinary Research for Advanced Materials

Job title

Assistant Professor

Degree

博士（薬学） (Nagoya City University)

researchmap

https://researchmap.jp/takatoshi_matsumoto

J-GLOBAL ID

200901059222830837

Education 2

Nagoya City University　Graduate School, Division of Pharmaceutical Sciences　薬品合成化学専攻

- 1996/09/30
Nagoya City University　Faculty of Pharmaceutical Science　製薬学科

- 1991/03/25

Professional Memberships 4

Society of Computer Chemistry, Japan
電気化学会
日本薬学会
日本化学会

Research Interests 3

Reaction Analysis
Battery
Computational Chemistry

Research Areas 1

Informatics / Information theory / Physical Chemistry

Papers 117

Potential energy curve for singlet-oxygen quenching reaction by vitamin E Peer-reviewed

Tomohiko Tasaka, Takatoshi Matsumoto, Umpei Nagashima, Shin-ichi Nagaoka

Journal of Photochemistry and Photobiology A: Chemistry　114749-114749　2023/04
Publisher: Elsevier BV
DOI： 10.1016/j.jphotochem.2023.114749 　

ISSN： 1010-6030
Solvent effect on activities of aryloxyl-radical scavenging and singlet-oxygen quenching reactions by vitamin E: Addition of water to ethanol solution International-journal Peer-reviewed

Shin-ichi Nagaoka, Nanaho Nomoto, Tomohiko Tasaka, Umpei Nagashima, Takatoshi Matsumoto, Keishi Ohara

International Journal of Chemical Kinetics　54　(10)　570-576　2022/10
Publisher: Wiley
DOI： 10.1002/kin.21596 　

ISSN： 0538-8066

eISSN： 1097-4601
Distribution and Structures of Cobaltous Aqua and Chloro Complexes Determined Through Thermodynamic Model Analysis and Validated by ab-initio Calculation Peer-reviewed

Masahito UCHIKOSHI, Kozo SHINODA, Takatoshi MATSUMOTO

Adv. X-Ray. Chem. Anal., Japan　53　97-117　2022/01/24
Theoretical and Experimental Evaluation of the Reduction Potential of Straight-Chain Alcohols for the Designed Synthesis of Bimetallic Nanostructures Peer-reviewed

Masanao Ishijima, Takatoshi Matsumoto, Jhon L. Cuya Huaman, Kozo Shinoda, Masahito Uchikoshi, Kohei Matsuo, Kazumasa Suzuki, Hiroshi Miyamura, Jeyadevan Balachandran

Inorganic Chemistry　60　(13)　9432-9441　2021/07/05
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.inorgchem.1c00476 　

ISSN： 0020-1669

eISSN： 1520-510X
Selection Criteria for Metal Precursors and Solvents for Targeted Synthesis of Metallic Nanostructures Via Kinetic Control in the Polyol Process Peer-reviewed

Hisashi Kaneko, Takatoshi Matsumoto, Jhon L. Cuya Huaman, Masanao Ishijima, Kazumasa Suzuki, Hiroshi Miyamura, Jeyadevan Balachandran

Inorganic Chemistry　60　(5)　3025-3036　2021/03/01
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acs.inorgchem.0c03266 　

ISSN： 0020-1669

eISSN： 1520-510X
Pt distribution-controlled Ni–Pt nanocrystals via an alcohol reduction technique for the oxygen reduction reaction Peer-reviewed

Kaneyuki Taniguchi, Jhon L. Cuya Huaman, Daichi Iwata, Shun Yokoyama, Takatoshi Matsumoto, Kazumasa Suzuki, Hiroshi Miyamura, Jeyadevan Balachandran

New Journal of Chemistry　45　(25)　11183-11191　2021
Publisher: Royal Society of Chemistry (RSC)
DOI： 10.1039/d1nj01360b 　

ISSN： 1144-0546

eISSN： 1369-9261

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The catalytic performance and durability of Ni–Pt alloy nanoparticles synthesized using an alcohol reduction technique were enhanced by controlling the metallic Pt distribution.
Magneto-Plasmonic Co@Pt@Au Nanocrystals for Biosensing and Therapeutics Peer-reviewed

Mayu Katagiri, Jhon L. Cuya Huaman, Takatoshi Matsumoto, Kazumasa Suzuki, Hiroshi Miyamura, Jeyadevan Balachandran

ACS Applied Nano Materials　3　(1)　418-427　2020/01/24
Publisher: American Chemical Society (ACS)
DOI： 10.1021/acsanm.9b02040 　

ISSN： 2574-0970

eISSN： 2574-0970
UV-visible spectral analysis for the characterization of the titanium(iv)–4-(2-pyridylazo)resorcinol complex as a reagent for determining hydrogen peroxide Peer-reviewed

Kiyoko Takamura, Takatoshi Matsumoto

Dalton Transactions　49　(3)　690-696　2020
Publisher: Royal Society of Chemistry (RSC)
DOI： 10.1039/c9dt04078a 　

ISSN： 1477-9226

eISSN： 1477-9234

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Titanium(<sc>iv</sc>)–4-(2-pyridylazo)resorcinol (Ti–PAR) has been effectively used for the determination of hydrogen peroxide.
Separation of halogenated benzenes enabled by investigation of halogen–π interactions with carbon materials Peer-reviewed

Eisuke Kanao, Takuya Morinaga, Takuya Kubo, Toyohiro Naito, Takatoshi Matsumoto, Tomoharu Sano, Hideshi Maki, Mingdi Yan, Koji Otsuka

Chemical Science　11　(2)　409-418　2020
Publisher: Royal Society of Chemistry (RSC)
DOI： 10.1039/c9sc04906a 　

ISSN： 2041-6520

eISSN： 2041-6539

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We report the existence of bimodal interactions, the π–π and halogen–π interactions, between the halogenated benzenes and aromatic materials.
Differentiating pi Interactions by Constructing Concave/Convex Surfaces Using a Bucky Bowl Molecule, Corannulene in Liquid Chromatography Peer-reviewed

Eisuke Kanao, Takuya Kubo, Toyohiro Naito, Takatoshi Matsumoto, Tomoharu Sano, Mingdi Yan, Koji Otsuka

ANALYTICAL CHEMISTRY　91　(3)　2439-2446　2019/02

DOI： 10.1021/acs.analchem.8b05260 　

ISSN： 0003-2700

eISSN： 1520-6882
Designed synthesis of highly catalytic Ni-Pt nanoparticles for fuel cell applications Peer-reviewed

Kaneyuki Taniguchi, Kozo Shinoda, Jhon L. Cuya Huaman, Shun Yokoyama, Masahito Uchikoshi, Takatoshi Matsumoto, Kazumasa Suzuki, Hiroshi Miyamura, Balachandran Jeyadevan

SN Applied Sciences　1　(1)　124-1-124-12　2019
Publisher: Springer Science and Business Media LLC
DOI： 10.1007/s42452-018-0133-5 　

ISSN： 2523-3963

eISSN： 2523-3971
Isotope Effects on Hydrogen Bonding and CH/CD-pi Interaction Peer-reviewed

Eisuke Kanao, Takuya Kubo, Toyohiro Naito, Takatoshi Matsumoto, Tomoharu Sano, Mingdi Yan, Koji Otsuka

JOURNAL OF PHYSICAL CHEMISTRY C　122　(26)　15026-15032　2018/07

DOI： 10.1021/acs.jpcc.8b04144 　

ISSN： 1932-7447
Design of monoalcohol – Copolymer system for high quality silver nanowires Peer-reviewed

Author linkShintaro Sugiyama, Shun Yokoyama, Jhon, L.Cuya Huaman, Shohei Ida, Takatoshi Matsumoto, Daisuke Kodama, Kimitaka Sato, Hiroshi Miyamura, Yoshitsugu Hirokawa, Jeyadevan Balachandrans open overlay panelShintaroSugiyamaaShunYokoyamabJhon, L.Cuya HuamanaShoheiIdaaTakatoshiMatsumotocDaisukeKodamadKimitakaSatodHiroshiMiyamuraaYoshitsuguHirokawaaJeyadevanBalachandran

J. Colloid Interface Sci.　527　315-327　2018
A Practical Synthesis of 5-Substituted 1H-Tetrazoles from Aldoximes employing Azide Anion from Diphenyl Phosphorazidate Peer-reviewed

Kotaro Ishihara, Mayumi Kawashima, Takatoshi Matsumoto, Takayuki Shioiri, Masato Matsugi

SYNTHESIS　50　1293-1300　2018
Specific Intermolecular Interactions by the Localized pi-Electrons in C-70-fullerene Peer-reviewed

Takuya Kubo, Eisuke Kanao, Takatoshi Matsumoto, Toyohiro Naito, Tomoharu Sano, Mingdi Yan, Koji Otsuka

CHEMISTRYSELECT　1　(18)　5900-5904　2016/11

DOI： 10.1002/slct.201601470 　

ISSN： 2365-6549
Towards a designed synthesis of metallic nanoparticles in polyols - elucidation of the redox scheme in a cobalt-ethylene glycol system Peer-reviewed

Kazuma Takahashi, Shun Yokoyama, Takatoshi Matsumoto, Jhon L. Cuya Huaman, Hisashi Kaneko, Jean-Yves Piquemal, Hiroshi Miyamura, Jeyadevan Balachandran

NEW JOURNAL OF CHEMISTRY　40　(10)　8632-8642　2016

DOI： 10.1039/c6nj01738j 　

ISSN： 1144-0546

eISSN： 1369-9261
Refined Structure of Hipposudoric and Norhipposudoric Acids, Pigments of the Red Sweat of the Hippopotamus Peer-reviewed

Takatoshi Matsumoto, Yoko Saikawa, Masaya Nakata, Kimiko Hashimoto

CHEMISTRY LETTERS　44　(12)　1738-1740　2015/12

DOI： 10.1246/cl.150846 　

ISSN： 0366-7022

eISSN： 1348-0715
Formation of Pt decorated Ni-Pt nanocubes through low temperature atomic diffusion - time-resolved elemental analysis of nanoparticle formation Peer-reviewed

A. Nagao, K. Higashimine, J. L. Cuya Huaman, T. Iwamoto, T. Matsumoto, Y. Inoue, S. Maenosono, H. Miyamura, B. Jeyadevan

NANOSCALE　7　(21)　9927-9934　2015

DOI： 10.1039/c5nr01816a 　

ISSN： 2040-3364

eISSN： 2040-3372
Dissolution and reduction of cobalt ions in the polyol process using ethylene glycol: identification of the active species and its role Peer-reviewed

Takatoshi Matsumoto, Kazuma Takahashi, Keisuke Kitagishi, Kozo Shinoda, Jhon L. Cuya Huaman, Jean-Yves Piquemal, Balachandran Jeyadevan

NEW JOURNAL OF CHEMISTRY　39　(6)　5008-5018　2015

DOI： 10.1039/c5nj00669d 　

ISSN： 1144-0546

eISSN： 1369-9261
Large-scale synthesis of ITO nanoparticles in an alcohol system assisted by acids Peer-reviewed

Jhon L. Cuya Huaman, Koji Tanoue, Hiroshi Miyamura, Takatoshi Matsumoto, Balachandran Jeyadevan

NEW JOURNAL OF CHEMISTRY　38　(8)　3421-3428　2014/08

DOI： 10.1039/c4nj00061g 　

ISSN： 1144-0546

eISSN： 1369-9261
Novel nickel-palladium catalysts encased in a platinum nanocage Peer-reviewed

Balachandran Jeyadevan, Jhon L. Cuya, Yoshinori Inoue, Kozo Shinoda, Takashi Ito, Derrick Mott, Koichi Higashimine, Shinya Maenosono, Takatoshi Matsumotob, Hiroshi Miyamuraa

RSC ADVANCES　4　(51)　26667-26672　2014

DOI： 10.1039/c4ra03091e 　

ISSN： 2046-2069
Photo-excitation energy transfer between a titanium(IV)-porphyrin complex and oxygen molecule Peer-reviewed

Takatoshi Matsumoto, Kiyoko Takamura

ANALYTICAL METHODS　4　(12)　4289-4294　2012

DOI： 10.1039/c2ay25683e 　

ISSN： 1759-9660

eISSN： 1759-9679
Effect of photo-oxidation of ascorbic acid on the determination of hydrogen peroxide and 3-hydroxybutyric acid using the titanium(IV)-porphyrin reagent Peer-reviewed

Kiyoko Takamura, Chiyo Matsubara, Takatoshi Matsumoto

ANALYTICAL METHODS　3　(2)　328-333　2011/02

DOI： 10.1039/c0ay00565g 　

ISSN： 1759-9660

eISSN： 1759-9679
Synthesis of copper nanoparticles by polyol/alcohol reduction method Peer-reviewed

Jhon L. Cuya Huaman, Kimitaka Sato, Satoru Kurita, Takatoshi Matsumoto, Hiroshi Miyamura, Jeyadevan Balachandran

Materials Research Society Symposium Proceedings　1400　60-65　2011

DOI： 10.1557/opl.2012.144 　

ISSN： 0272-9172
Copper nanoparticles synthesized by hydroxyl ion assisted alcohol reduction for conducting ink Peer-reviewed

Jhon L. Cuya Huaman, Kimitaka Sato, Satoshi Kurita, Takatoshi Matsumoto, Balachandran Jeyadevan

JOURNAL OF MATERIALS CHEMISTRY　21　(20)　7062-7069　2011

DOI： 10.1039/c0jm04470a 　

ISSN： 0959-9428

eISSN： 1364-5501
Oxidation of unsaturated carboxylic acids under hydrothermal conditions Peer-reviewed

Fangming Jin, Heng Zhong, Jianglin Cao, Jianxun Cao, Kohei Kawasaki, Astushi Kishita, Takatoshi Matsumoto, Kazuyuki Tohji, Heiji Enomoto

BIORESOURCE TECHNOLOGY　101　(19)　7624-7634　2010/10

DOI： 10.1016/j.biortech.2010.04.056 　

ISSN： 0960-8524
(R)-2-Benzyl-4-methylpentyl (R)-2-methoxy-2-(1-naphthyl)propionate Peer-reviewed

Yoshinori Inoue, Takatoshi Matsumoto, Masataka Watanabe, Hiroshi Katagiri, Tsutomu Kumagai

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE　66　O1665-U233　2010/07

DOI： 10.1107/S160053681002101X 　

ISSN： 1600-5368
Conformation and absolute configuration of (1S,2S)-2-(phenylselanyl)cyclohexyl (R)-2-methoxy-2-(1-naphthyl)propionate Peer-reviewed

Satoshi Murakami, Akane Kato, Hiroshi Katagiri, Takatoshi Matsumoto, Tatsuro Kijima

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE　66　O1677-U346　2010/07

DOI： 10.1107/S1600536810022233 　

ISSN： 1600-5368
Synthesis and magnetic properties of platelet Fe-Co particles Peer-reviewed

Hisanori Hiyama, Daisuke Kodama, Takatoshi Matsumoto, Kozo Shinoda, Ryo Kasuya, Jeyadevan Balachandran

Journal of Applied Physics　107　(9)　09A329　2010/03

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Computational analysis of reaction specificity and characterization of a titanium(iv)-porphyrin reagent for determining hydrogen peroxide

Kiyoko Takamura, Takatoshi Matsumoto

Computational Optimization: New Research Developments　63-96　2010/01/01
Publisher: Nova Science Publishers, Inc.
Ultraviolet-Visible Spectral Analysis for the Reaction of Hydrogen Peroxide with a Titanium(IV)-Porphyrin Reagent Peer-reviewed

Kiyoko Takamura, Takatoshi Matsumoto

APPLIED SPECTROSCOPY　63　(5)　579-584　2009/05

DOI： 10.1366/000370209788346968 　

ISSN： 0003-7028
Esters of 2,5-multisubstituted-1,3-dioxane-2-carboxylic acid: their conformational analysis and selective hydrolysis Peer-reviewed

Tetsuji Harabe, Takatoshi Matsumoto, Takayuki Shioiri

TETRAHEDRON　65　(20)　4044-4052　2009/05

DOI： 10.1016/j.tet.2009.02.076 　

ISSN： 0040-4020
応用例から見たニューラルネットワークの構築と解析 Invited

松本高利

CICSJ Bulletin　27　(4)　78-86　2009

DOI： 10.11546/cicsj.27.78 　

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5776
STUDY OF SYNTHETIC ROUTES FOR THE SPIROKETAL FRAGMENT IN CALYCULIN A BASED ON CONFORMATIONAL ANALYSIS Peer-reviewed

Takatoshi Matsumoto, Mototsugu Kabeya, Eiichi Morishita, Takayuki Shioiri

HETEROCYCLES　76　(1)　321-328　2008/09

ISSN： 0385-5414
Characterization of a titanium(IV)-porphyrin complex as a highly sensitive and selective reagent for the determination of hydrogen peroxide: a computational chemistry approach and a critical review Peer-reviewed

Kiyoko Takamura, Takatoshi Matsumoto

ANALYTICAL AND BIOANALYTICAL CHEMISTRY　391　(3)　951-961　2008/06

DOI： 10.1007/s00216-008-1942-y 　

ISSN： 1618-2642
Reaction specificity of a titanium(IV)-porphyirin complex to hydrogen peroxide in view of an ab initio study Peer-reviewed

Kiyoko Takamura, Chiyo Matsubara, Takatoshi Matsumoto

ANALYTICAL SCIENCES　24　(3)　401-404　2008/03

DOI： 10.2116/analsci.24.401 　

ISSN： 0910-6340
Identification of nano-sized holes by TEM in the graphene layer of graphite and the high rate discharge capability of Li-ion battery anodes Peer-reviewed

Tsutomu Takamura, Koji Endo, Lijun Fu, Yuping Wu, Kyeong Jik Lee, Takatoshi Matsumoto

ELECTROCHIMICA ACTA　53　(3)　1055-1061　2007/12

DOI： 10.1016/j.electacta.2007.03.052 　

ISSN： 0013-4686
Identification of nano-sized holes by TEM in the graphene layer of graphite and the high rate discharge capability of Li-ion battery anodes Peer-reviewed

Tsutomu Takamura, Koji Endo, Lijun Fu, Yuping Wu, Kyeong Jik Lee, Takatoshi Matsumoto

ELECTROCHIMICA ACTA　53　(3)　1055-1061　2007/12

DOI： 10.1016/j.electacta.2007.03.052 　

ISSN： 0013-4686
Evaluation of polyol reduction for wet synthesis of metal nanoparticles Peer-reviewed

Takatoshi Matsumoto, Kiyoshi Urakawa, R. Justin Joseyphus, Kazuyuki Tohji, Balachandran Jeyadevan

ELECTROCHEMISTRY　75　(12)　969-975　2007/12

DOI： 10.5796/electrochemistry.75.969 　

ISSN： 1344-3542
Designed synthesis of cobalt and its alloys by polyol process Peer-reviewed

R. J. Joseyphus, T. Matsumoto, H. Takahashi, D. Kodama, K. Tohji, B. Jeyadevan

JOURNAL OF SOLID STATE CHEMISTRY　180　(11)　3008-3018　2007/11

DOI： 10.1016/j.jssc.2007.07.024 　

ISSN： 0022-4596

eISSN： 1095-726X
Simple and effective 3D recognition of domoic acid using a molecularly imprinted polymer Peer-reviewed

Koji Nemoto, Takuya Kubo, Makoto Nomachi, Tomoharu Sano, Takatoshi Matsumoto, Ken Hosoya, Tetsutaro Hattori, Kunimitsu Kaya

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　129　(44)　13626-13632　2007/11

DOI： 10.1021/ja0741426 　

ISSN： 0002-7863
Investigation of macrocyclization sites for the synthesis of dendroamide A - an approach from a conformational search Peer-reviewed

Takatoshi Matsumoto, Eiichi Morishita, Takayuki Shioiri

TETRAHEDRON　63　(35)　8571-8575　2007/08

DOI： 10.1016/j.tet.2007.04.096 　

ISSN： 0040-4020
Investigation of macrocyclization sites for the synthesis of dendroamide A - an approach from a conformational search Peer-reviewed

Takatoshi Matsumoto, Eiichi Morishita, Takayuki Shioiri

TETRAHEDRON　63　(35)　8571-8575　2007/08

DOI： 10.1016/j.tet.2007.04.096 　

ISSN： 0040-4020
Crystalline-state conformational analysis of M alpha NP esters, powerful resolution and chiral H-1 NMR anisotropy tools Peer-reviewed

Shunsuke Kuwahara, Junpei Naito, Yoko Yamamoto, Yusuke Kasai, Takuma Fujita, Kazutoshi Noro, Kumiko Shimanuki, Megumi Akagi, Miwa Watanabe, Takatoshi Matsumoto, Masataka Watanabe, Akio Ichikawa, Nobuyuki Harada

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY　11　(11)　1827-1840　2007/04

DOI： 10.1002/ejoe.200601088 　

ISSN： 1434-193X
Conformational analysis of M alpha NP esters, powerful chiral resolution and H-1 NMR anisotropy tools - Aromatic geometry and solvent effects on Delta delta values Peer-reviewed

Yusuke Kasai, Akinori Sugio, Satoshi Sekiguchi, Shunsuke Kuwahara, Takatoshi Matsumoto, Masataka Watanabe, Akio Ichikawa, Nobuyuki Harada

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY　11　(11)　1811-1826　2007/04

DOI： 10.1002/ejoe.200600856 　

ISSN： 1434-193X
Crystalline-state conformational analysis of M alpha NP esters, powerful resolution and chiral H-1 NMR anisotropy tools Peer-reviewed

Shunsuke Kuwahara, Junpei Naito, Yoko Yamamoto, Yusuke Kasai, Takuma Fujita, Kazutoshi Noro, Kumiko Shimanuki, Megumi Akagi, Miwa Watanabe, Takatoshi Matsumoto, Masataka Watanabe, Akio Ichikawa, Nobuyuki Harada

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY　11　(11)　1827-1840　2007/04

DOI： 10.1002/ejoe.200601088 　

ISSN： 1434-193X
Conformational analysis of M alpha NP esters, powerful chiral resolution and H-1 NMR anisotropy tools - Aromatic geometry and solvent effects on Delta delta values Peer-reviewed

Yusuke Kasai, Akinori Sugio, Satoshi Sekiguchi, Shunsuke Kuwahara, Takatoshi Matsumoto, Masataka Watanabe, Akio Ichikawa, Nobuyuki Harada

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY　11　(11)　1811-1826　2007/04

DOI： 10.1002/ejoe.200600856 　

ISSN： 1434-193X
Role of polyol in the synthesis of Fe particles Peer-reviewed

R. Justin Joseyphus, D. Kodama, T. Matsumoto, Y. Sato, B. Jeyadevan, K. Tohji

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS　310　(2)　2393-2395　2007/03

DOI： 10.1016/j.jmmm.2006.10.1132 　

ISSN： 0304-8853
Role of polyol in the synthesis of Fe particles Peer-reviewed

R. Justin Joseyphus, D. Kodama, T. Matsumoto, Y. Sato, B. Jeyadevan, K. Tohji

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS　310　(2)　2393-2395　2007/03

DOI： 10.1016/j.jmmm.2006.10.1132 　

ISSN： 0304-8853
Conformational analysis and selective hydrolysis of 2,5-disubstituted-1,3-dioxane-2-carboxylic acid esters Peer-reviewed

Tetsuji Harabe, Takatoshi Matsumoto, Takayuki Shioiri

TETRAHEDRON LETTERS　48　(8)　1443-1446　2007/02

DOI： 10.1016/j.tetlet.2006.12.117 　

ISSN： 0040-4039
ストラティファイド光触媒による硫化水素からの水素製造 Peer-reviewed

田路和幸, 高橋英志, 松本高利

まてりあ　46　(3)　162-165　2007
Publisher: The Japan Institute of Metals and Materials
DOI： 10.2320/materia.46.162 　

ISSN： 1340-2625
Conformational analysis of methyl 2-methyl-2(1-naphthyl)propionate Peer-reviewed

Takatoshi Matsumoto, Yoshio Kinoshita, Yusuke Kasai, Shunsuke Kuwahara, Masataka Watanabe

TETRAHEDRON　63　(3)　615-624　2007/01

DOI： 10.1016/j.tet.2006.11.017 　

ISSN： 0040-4020
Chemical synthesis of sub-micrometer- to nanometer-sized magnetic FeCo dice Peer-reviewed

Daisuke Kodama, Kozo Shinoda, Kimitaka Sato, Yoshihiro Konno, Raphael J. Joseyphus, Kenichi Motomiya, Hideyuki Takahashi, Takatoshi Matsumoto, Yoshinori Sato, Kazuyuki Tohji, Balachandran Jeyadevan

ADVANCED MATERIALS　18　(23)　3154-+　2006/12

DOI： 10.1002/adma.200601292 　

ISSN： 0935-9648
Polyol process for Fe-based hard(fct-FePt) and soft(FeCo) magnetic nanoparticles Peer-reviewed

B. Jeyadevan, K. Shinoda, R. J. Justin, T. Matsumot, K. Sato, H. Takahashi, Y. Sato, K. Tohji

IEEE TRANSACTIONS ON MAGNETICS　42　(10)　3030-3035　2006/10

DOI： 10.1109/TMAG.2006.880149 　

ISSN： 0018-9464
化学物質の毒性情報と構造活性相関予測

田辺和俊, 大森紀人, 小野修一郎, 松本高利, 長嶋雲兵, 上坂博享, 鈴木孝弘

情報知識学会誌　16　(3)　63-84　2006/04
Publisher: Japan Society of Information and Knowledge
DOI： 10.2964/jsik.16.3_63 　

ISSN： 0917-1436

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Recently, it is globally necessary to collect data on toxicities of numerous chemical substances available in market. But safety tests using animals take huge cost and period, and it is impossible to get toxicity data on all unascertained chemical substances by animal test. Also there are many problems in existing databases which collect toxicity data on chemical substances. As a screening method for animal tests, a toxicity prediction on a basis of quantitative structure-activity relationship (QSAR) is meaningful. Several toxicity prediction systems with QSAR have been developed, but the performances of most existing systems are highly questionable. In order to develop a toxicity prediction system for numerous chemical substances showing a higher performance than those of existing systems, we are applying a neural network technique. Several problems on toxicity information and its QSAR prediction of chemical substances are discussed.
The role of water for photodecomposition of aqueous hydrogen sulfide using stratified photocatalyst - Experimental part Peer-reviewed

Takeo Arai, Takatoshi Matsumoto, Shuhei Sakima, Kozo Shinoda, Umpei Nagashima, Kazuyuki Tohji

WATER DYNAMICS　833　104-+　2006

ISSN： 0094-243X
Conclusive determination of the absolute configuration of chiral C 60-fullerene cis-3 bisadducts by X-ray crystallography and circular dichroism Peer-reviewed

Shunsuke Kuwahara, Kazuhiro Obata, Kazuhiro Yoshida, Takatoshi Matsumoto, Nobuyuki Harada, Nobuhiro Yasuda, Yoshiki Ozawa, Koshiro Toriumi

Angewandte Chemie - International Edition　44　(15)　2262-2265　2005/04/08

DOI： 10.1002/anie.200462811 　

ISSN： 1433-7851
Development of the Chemical Safety Database System CAESAR Peer-reviewed

Kazutoshi Tanabe, Norihito Ohmori, Shuichiro Ono, Takatoshi Matsumoto, Takahiro Suzuki

Journal of Ecotechnology Research　11　(3)　111-116　2005/04
Publisher: International Association of Ecotechnology Research
DOI： 10.11190/jer.11.111 　

ISSN： 1881-9982

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A chemical safety database system named CAESAR (Computer-Aided Evaluation of Chemical Safety with QSAR) has been developed to assess the toxicity for diverse organic compounds. The system contains experimental toxicity data critically reviewed on selected chemical substances, and toxicity data predicted with QSAR models for numerous, diverse chemicals in commerce. As a first step, the carcinogenicity database has been constructed, where experimental carcinogenicity data on about 400 compounds were collected from various sources such as IARC, NTP and others, and their reliabilities were ranked into nine categories. To construct a predictive model of the carcinogenicity for diverse chemicals, 70 kinds of molecular descriptors were calculated from their 3D structures for these compounds, and the relationship between experimental carcinogenicity data and 25 parameters summarized from those descriptors with the principal component analysis was analyzed with an artificial neural network. The performance of the proposed model was assessed by applying the leave-one-out cross validation test. It was found that this method can predict the relative carcinogenicity of diverse chemicals with reasonable accuracy.
化学物質の地球温暖化リスク評価：第一原理計算による赤外線吸収強度の予測

田辺和俊, 松本高利, 小野修一郎

千葉工業大学研究報告－理工編－　52　75　2005/04
ニューラルネットワークによる多種類の有機化合物の発ガン性の予測 Peer-reviewed

田辺和俊, 大森紀人, 小野修一郎, 鈴木孝弘, 松本高利, 長嶋雲兵, 上坂博享

Journal of Computer Chemistry, Japan　4　(3)　89-100　2005/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.4.89 　

ISSN： 1347-1767

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A three-layered neural network model to predict the hazards of a variety of compounds based on a quantitative structure-activity relationship was developed. The inputs were 10 principal components from 37 kinds of molecular descriptors calculated with MO programs. For the output the data used in the Predictive Toxicology Challenge (PTC) 2000-2001 contest were employed, containing 454 compounds with the carcinogenic activity of male rats. The total database of 454 compounds was split into training (144 compounds), validation (143) and test (167) sets. To solve the problems such as over-training, over-fitting and local minimum in training the neural network with the error-back-propagation algorithm, various conditions of the network such as the training cycles and neuron numbers of the intermediate layer were optimized. The optimum model showed a correct classification rate close to 74 %, higher than any of the PTC contestants.
コンピュータによる赤外スペクトルからの構造推定 Peer-reviewed

田辺和俊, 松本高利, 伊藤祥司, 上坂博享, 都築誠二, 田村禎夫, 佐伯慎之助, 小野修一郎

Journal of Computer Chemistry, Japan　4　(1)　1-24　2005/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.4.1 　

ISSN： 1347-1767

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Various computer-aided methods are used to estimate chemical structures from infrared spectra: an inductive method using a spectral database, an empirical method using a knowledge base, and a theoretical method using computational chemistry. With an aim to increase an ability for estimating structures from infrared spectra, various computer methods were intensively investigated. At first an inductive method using a spectral database was studied, and several problems were pointed out. Next a linear learning machine and a neural network were applied to estimating functional groups from infrared spectra as an empirical method, and several problems were also mentioned. Third a non-empirical molecular orbital calculation as a theoretical method was applied to examine the agreement between calculated and experimental vibrational frequencies and infrared intensities, and several problems were also underlined. It was concluded that there are many difficulties in estimating chemical structures from infrared spectra with the power of existing computers.
Conclusive Determination of the Absolute Stereochemistry of Chiral C₆₀ Fullerene Bis-Adducts of Cis-3 Type Peer-reviewed

Shunsuke Kuwahara, Kazuhiro Obata, Kazuhiro Yoshida, Takatoshi Matsumoto, Nobuyuki Harada, Nobuhiro Yasuda, Yoshiki Ozawa, Koshiro Toriumi

Angewandte Chemie, International Edition　44　(15)　2262-2265　2005/03
Computer Estimation of Chemical Structures from Infrared Spectra Peer-reviewed

田辺和俊, 松本高利, 伊藤祥司, 上坂博享, 都築誠二, 田村禎夫, 佐伯慎之助, 小野修一郎

ournal of Computer Chemistry, Japan　4　(1)　1-24　2005/01/23
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.4.1 　

ISSN： 1347-1767

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Various computer-aided methods are used to estimate chemical structures from infrared spectra: an inductive method using a spectral database, an empirical method using a knowledge base, and a theoretical method using computational chemistry. With an aim to increase an ability for estimating structures from infrared spectra, various computer methods were intensively investigated. At first an inductive method using a spectral database was studied, and several problems were pointed out. Next a linear learning machine and a neural network were applied to estimating functional groups from infrared spectra as an empirical method, and several problems were also mentioned. Third a non-empirical molecular orbital calculation as a theoretical method was applied to examine the agreement between calculated and experimental vibrational frequencies and infrared intensities, and several problems were also underlined. It was concluded that there are many difficulties in estimating chemical structures from infrared spectra with the power of existing computers.
Neural Network Prediction of Carcinogenicity of Diverse Organic Compounds Peer-reviewed

Kazutoshi Tanabe, Norihito Ohmori, Shuichiro Ono, talahiro Suzuki, Takatoshi matsumoto, Umpei Nagashima, Hiroyuki Uesaka

Journal of Ecotechnology Research　10　188　2004/04
Categorical Modeling of the Carcinogenicity of Organic Compounds Using Neural Network Peer-reviewed

Kazutoshi Tanabe, Norihito Ohmori, Shuichiro Ono, Takahiro Suzuki, Takatoshi Matsumoto, Hiroyuki Uesaka

Journal of Pharmacy and Pharmacology　56　S65　2004/04
構造活性相関(QSAR)による化学物質のリスク評価

田辺和俊, 松本高利, 小野修一郎

千葉工業大学研究報告(理工編)　51　181　2004/04
構造活性相関(QSAR)による化学物質のリスク評価

田辺和俊, 大森紀人, 小野修一郎, 鈴木孝弘, 松本高利, 長嶋雲兵, 上坂博享

千葉工業大学プロジェクト研究年報 2004年度　144　2004/04
光触媒を用いた硫黄循環による水素の製造 Peer-reviewed

荒井武男, 松本高利, 松本博道, 田路和幸

Journal of the Society of Inorganic Materials, Japan　11　(313)　466-473　2004/04
Publisher: The Society of Inorganic Materials, Japan
DOI： 10.11451/mukimate2000.11.466 　

ISSN： 2185-4378
The Role of Water for Photodecomoposition of Aqueous Hydrogen Sulfide using Stratified Photocatalyst -Theoretical Part- Peer-reviewed

T. Matsumoto, T. Arai, K. Shinoda, U. Nagashima, K. Tohji

1st Int. Workshop on WATER DYNAMICS　59-61　2004/03
Production of Hydrogen by Sulfur Circulation with a Light Catalyst Invited Peer-reviewed

荒井武男, 松本高利, 松本博道, 田路和幸

Journal of the Sciety of Inorganic Materials, Japan　11　(313)　466-473　2004/01/23
Publisher: The Society of Inorganic Materials, Japan
DOI： 10.11451/mukimate2000.11.466 　

ISSN： 2185-4378
Material Design of Lithium Ion Rechargeable Battery by Quantum Chemical Calclation - Search of Specific Carbon Structure Models - Peer-reviewed

Takatoshi Matsumoto, Umpei Nagashima, Kazutoshi Tanabe, Shuichiro Ono

J. Comput Chem. Jpn.　2　(2)　63-70　2003/07
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2.63 　

ISSN： 1347-1767

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To develop a higher performance Li-ion rechargeable battery it is necessary to make clear the structures and mechanism of the occlusion / release process of Li/Li-ion to carbon materials as cathode materials. In order to determine the carbon materials that minimize energy loss by electronic movement, HOMO and LUMO energies were calculated for 48 kinds of carbon skeleton using the RHF/3-21G of the ab initio molecular orbital calculation program Q-Chem. It was found that the repeated structures of tetrabenzo[bc, ef, kl, no]coronene(TBC) satisfy the demand for orbital energies of Li/Li(+), and that TBC6 is the smallest skeleton for this purpose.
Neural Network Prediction of Carcinogenicity of Organic Compounds Peer-reviewed

Kazutoshi Tanabe, Norihito Ohmori, Shuichiro Ono, Takahiro Suzuki, Takatoshi Matsumoto, Hiroyuki Uesaka

Journal of Pharmacy and Pharmacology　55　S22　2003/04
Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural network Analysis Peer-reviewed

Kazumitsu Saeki, Kazutoshi Tanabe, Takatoshi Matsumoto, Hiroyuki Uesaka, Toshio Amano, Kimito Funatsu

Journal of Computer Chemistry, Japan　2　(1)　33-39　2003/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2.33 　

ISSN： 1347-1767

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A rapid and intact method has been developed for predicting polyethylene density by near-infrared spectroscopy combined with neural network analysis. Near-infrared spectra in the region of 1.1-2.2 μm wavelength were measured using pellets or powders of twenty-three kinds of polyethylene (PE) with different densities (0.898-0.962 g cm^-3). The spectra were used for training a back-propagation neural network after normalized and second-derivative treatments to predict PE density. Although only a small number of spectral data were used for training, a leave-one-out test of neural network analysis has demonstrated good results. In comparison, principal component regression (PCR) analysis and partial least-squares (PLS) regression analysis were applied. The correlation coefficients (R) were calculated to be 1.000, 0.968 and 0.983 for neural network, PCR and PLS analysis, respectively. The root mean square errors of prediction were found to be 0.00026, 0.0043 and 0.0031 g cm^-3, respectively. It is found that near-infrared spectroscopy combined with neural network analysis is useful for the efficient and accurate determination of PE density.
化学物資リスク評価システムの開発

田辺和俊, 松本高利, 小野修一郎

千葉工業大学研究報告（理工編）　50　115　2003/04
ニューラルネットワークによる化学物質の安全性の予測 Peer-reviewed

田辺和俊, 大森紀人, 小野修一郎, 鈴木孝弘, 松本高利, 上坂博享

エコテクノロジー研究　8　60　2003/04
下水処理場で発生する硫化水素を利用した水素製造 Peer-reviewed

荒井武男, 松本高利, 篠田弘造, 田路和幸

水素エネルギーシステム　28　(2)　8-14　2003/04
Publisher:
ISSN： 1341-6995
計算化学による高性能リチウムイオン2次電池の負極炭素材料設計－特異な炭素骨格構造モデルの探索－ Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊, 小野修一郎

Journal of Computer Chemistry, Japan　2　(2)　63-70　2003/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.2.63 　

ISSN： 1347-1767

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To develop a higher performance Li-ion rechargeable battery it is necessary to make clear the structures and mechanism of the occlusion / release process of Li/Li-ion to carbon materials as cathode materials. In order to determine the carbon materials that minimize energy loss by electronic movement, HOMO and LUMO energies were calculated for 48 kinds of carbon skeleton using the RHF/3-21G of the ab initio molecular orbital calculation program Q-Chem. It was found that the repeated structures of tetrabenzo[bc, ef, kl, no]coronene(TBC) satisfy the demand for orbital energies of Li/Li(+), and that TBC6 is the smallest skeleton for this purpose.
ニューラルネットワークの赤外スペクトル解析および構造－物性#Sc#SR活性相関解析への応用 Peer-reviewed

田辺和俊, 松本高利

化学と教育　51　(5)　280-283　2003/04
Publisher:
DOI： 10.20665/kakyoshi.51.5_280 　

ISSN： 0386-2151
Prediction of Carcinogenicity of Chlorine-containing Organic Compounds by Neural Network Peer-reviewed

田辺和俊, 松本高利

J.Comput. Chem. Jpn.　1　(1)　23-28　2002/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.1.23 　

ISSN： 1347-1767

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A neural network was applied to the prediction of the carcinogenicity of 41 kinds of organic chlorine-containing compounds. Seven kinds of structural and quantum-chemical descriptors: molecular weight, log P, Gibbs free energy, ionization potential, LUMO energy, HOMO-LUMO energy gap, and Connolly volume were determined. These descriptors were entered into the input layer of a three-layered neural network, and carcinogenicity data from the NTP database were entered into the output layer as teaching data. The network was trained with an error-back-propagation method, and a leave-one-out test showed a correct classification rate of 93%.
Extraction of Bonding Parameter Characterizing Infrared Absorption Intensity of FreonAlternatives by Sensitivity Analysis and Differential Coefficient Analysis of Input Data forNeural Network Peer-reviewed

福田朋子, 松本高利, 田辺和俊, 長嶋雲兵, 青山智夫

J.Comput. Chem. Jpn.　1　(1)　1-8　2002/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.1.1 　

ISSN： 1347-1767

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For molecular design of freon alternatives, we attempted to extract bond parameter characterizing the infrared absorption intensity in the 1500-500 cm^-1 region from 44 kinds of fluorine-containing molecules: freon alternatives in gas phase by the analysis of sensitivity and differential coefficients of input parameter for the three layers perceptron type neural network. The analysis of differential coefficients of input parameter for the three layers perceptron type neural network was developed by Aoyama and Ichakawa[3, 4] and was newly equipped into a neural network simulator Neco [2, 5, 8 -13]. The importance of 8 bond types: C-C, C=C, C-O, C=O, C-H, C-F, C-Cl, O-H were examined using a well educated neural network, where the error of leave-one out test is less than 0.007. The error is acceptable because the value corresponds almost 5% error of intensity and 10% error is usually included in the observed values. The numbers of C=O and O-H bonds increase the intensity whereas C-O and C-F have less effect. In Figure 2, the sensitivity analysis suggested that the number of C-C bonds is to be unimportant for the intensity. However, the result of the differential coefficients analysis suggested the importance of the number of C-C bonds as shown in Figure 3. The results of the sensitivity analysis and the differential coefficients suggested that ether type freon alternatives have relatively small infrared absorption intensity in the 1500-500 cm^-1 region.
プラズマ重合分子認識膜を有するQCMガスセンサー Peer-reviewed

真田尚治, 信山健次, 草野英二, 金原粲, 南戸秀仁, 松本高利, 黒沢茂, 田辺和俊, 大藪多可志

Chmeical Sensors　18　(Suppl A)　43-45　2002/04
Publisher:
ニューラルネットワークによる有機塩素化合物の発ガン性の予測 Peer-reviewed

田辺和俊, 松本高利

Journal of Computer Chemistry, Japan　1　(1)　23-28　2002/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.1.23 　

ISSN： 1347-1767

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A neural network was applied to the prediction of the carcinogenicity of 41 kinds of organic chlorine-containing compounds. Seven kinds of structural and quantum-chemical descriptors: molecular weight, log P, Gibbs free energy, ionization potential, LUMO energy, HOMO-LUMO energy gap, and Connolly volume were determined. These descriptors were entered into the input layer of a three-layered neural network, and carcinogenicity data from the NTP database were entered into the output layer as teaching data. The network was trained with an error-back-propagation method, and a leave-one-out test showed a correct classification rate of 93%.
ニューラルネットワーク入力パラメータの感受性解析と偏微分係数解析を用いた赤外線吸収強度に敏感な分子結合パラメータの抽出－フロン類の赤外吸収強度－ Peer-reviewed

福田朋子, 松本高利, 田辺和俊, 長嶋雲兵, 青山智夫

Journal of Computer Chemistry, Japan　1　(1)　1-8　2002/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.1.1 　

ISSN： 1347-1767

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For molecular design of freon alternatives, we attempted to extract bond parameter characterizing the infrared absorption intensity in the 1500-500 cm^-1 region from 44 kinds of fluorine-containing molecules: freon alternatives in gas phase by the analysis of sensitivity and differential coefficients of input parameter for the three layers perceptron type neural network. The analysis of differential coefficients of input parameter for the three layers perceptron type neural network was developed by Aoyama and Ichakawa[3, 4] and was newly equipped into a neural network simulator Neco [2, 5, 8 -13]. The importance of 8 bond types: C-C, C=C, C-O, C=O, C-H, C-F, C-Cl, O-H were examined using a well educated neural network, where the error of leave-one out test is less than 0.007. The error is acceptable because the value corresponds almost 5% error of intensity and 10% error is usually included in the observed values. The numbers of C=O and O-H bonds increase the intensity whereas C-O and C-F have less effect. In Figure 2, the sensitivity analysis suggested that the number of C-C bonds is to be unimportant for the intensity. However, the result of the differential coefficients analysis suggested the importance of the number of C-C bonds as shown in Figure 3. The results of the sensitivity analysis and the differential coefficients suggested that ether type freon alternatives have relatively small infrared absorption intensity in the 1500-500 cm^-1 region.
Prediction of Vibrational Spectra by Computational Chemistry-Ab initio Molecular Orbital Calculation of Vibrational Frequencies and Infrared Intensities of Gas Phase Dichloromethane Molecules CH2Cl2, CHDCl2 and CD2Cl2- Peer-reviewed

田辺和俊, 松本高利, 都築誠二

J. Comput. Chem. Jpn.　1　(2)　47-58　2002/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.2477/jccj.1.47 　

ISSN： 1347-1767

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Vibrational frequencies and infrared intensities of dichloromethane molecules CH₂Cl₂, CHDCl₂, CD₂Cl₂ in the gas phase have been calculated using the ab initio molecular orbital method with many combinations of basis set functions and electron correlation correction methods, and compared with experimental values. The dependence of calculated frequencies and intensities on basis set function and electron correlation correction method was made clear, and as a recommended combination of basis set function and electron correlation correction method, MP2/6-311G(3df, 3pd) was proposed and gave an average error of 0.93% for vibrational frequency calculation, and MP2/D95(3df, 3pd) was proposed to give an average error of 22.9% for infrared intensity calculation. However, there are numerous difficulties in the theoretical analysis of vibrational spectra when using computational chemistry methods.
Odor sensor using plasma-polymerized-film coated QCM for environmental monitoring Peer-reviewed

H Nanto, Y Hamaguchi, S Sanada, K Nobuyama, T Matumoto, K Tanabe, S Kurosawa

ADVANCED ENVIRONMENTAL SENSING TECHNOLOGY II　4576　237-243　2002

DOI： 10.1117/12.456964 　

ISSN： 0277-786X
Molecular orbital calculation for the model compounds of kainoid amino acids, agonists of excitatory amino acid receptors. Does the kainoid C4-substituent directly interact with the receptors? Peer-reviewed

Kimiko Hashimoto, Takatoshi Matsumoto, Kensuke Nakamura, Shu-ichi Ohwada, Tatsuro Ohuchi, Manabu Horikawa, Katsuhiro Konno, Haruhisa Shirahama

Bioorganic and Medicinal Chemistry　10　(5)　1373-1379　2002

DOI： 10.1016/S0968-0896(01)00400-X 　

ISSN： 0968-0896
Identification of chemical structures from infrared spectra by using neural networks Peer-reviewed

Kazutoshi Tanabe, Takatoshi Matsumoto, Tadao Tamura, Jiro Hiraishi, Shinnosuke Saeki, Miwako Arima, Chisato Ono, Shoji Itoh, Hiroyuki Uesaka, Yasuhiro Tatsugi, Kazushige Yatsunami, Tetsuya Inaba, Michiko Mitsuhashi, Shoji Kohara, Hisashi Masago, Fumiko Kaneuchi, Chihiro Jin, Shuichiro Ono

Applied Spectroscopy　55　(10)　1394-1403　2001/10

DOI： 10.1366/0003702011953531 　

ISSN： 0003-7028
プラスチック廃棄物リサイクルのための判別技術の開発 Peer-reviewed

田辺和俊, 松本高利, 佐伯和光, 上坂博亨, 天野敏男

エコテクノロジー研究　7　93-98　2001/04
分子の構造活性相関解析のためのニューラルネットワークシミュレータ：Neko(Neural network simulator for structure-activity Correlation of molecules)の開発(6) －機械構造用Cr-Mo鋼, Ni鋼, Ni-Cr鋼およびNi-Cr-Mo鋼の力学的性質の推定－ Peer-reviewed

福田朋子, 田島澄恵, 松本高利, 長嶋雲兵, 細谷治夫, 青山智夫

The Journal of Chemical Software　7　(4)　179-190　2001/04
Publisher: SOCIETY OF COMPUTER CHEMISTRY, JAPAN
DOI： 10.2477/jchemsoft.7.179 　

ISSN： 0918-0761

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In order to estimate mechanical properties of high tension steels for machine tools: Cr-Mo steel, Ni steel, Ni-Cr steel and Ni-Cr-Mo steel, we applied property prediction by a perceptron type neural network. It was found that six mechanical properties: yield point, tensile strength, diaphragm, impulsive force and hardness are predictable within experimental error, almost 20%, using only the amount of C, Mn, Ni, Cr and Mo in the steels.
ニューラルネットワークによるマススペクトルからの構造推定 Peer-reviewed

松本高利, 田辺和俊, 長嶋雲兵, 上坂博亭, 前田浩五郎

化学とソフトウェア　23　3　2001/04
Rapid discrimination of polyethylene grades by combining a near-infrared spectra measurement and a neural network analysis Peer-reviewed

Kazumitsu Saeki, Takatoshi Matsumoto, Kazutoshi Tanabe, Toshio Amano

Bunseki Kagaku　50　(4)　223-227　2001
Publisher: Japan Society for Analytical Chemistry
DOI： 10.2116/bunsekikagaku.50.223 　

ISSN： 0525-1931
ニューラルネットワークによる化学物質の生分解性の予測 Peer-reviewed

松本高利, 田辺和俊

化学とソフトウェア　22　55　2000/04
ニューラルネットワークによる化学物質の変異原性の予測 Peer-reviewed

松本高利, 田辺和俊, 久保隆, 浦野紘平

化学とソフトウェア　22　127　2000/04
ニューラルネットワークによる高分子の物性予測 Peer-reviewed

松本高利, 田辺和俊

JCPE Journal　12　(1)　49-56　2000/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.12.49 　

ISSN： 1344-9826

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In the development of new polymers, it is important to predict properties of polymers.But there are problems in existing methods to predict polymer properties. Molecular dynamics simulation takes long time and gives systematic error, and group contribution method requires endless correction terms to get exact values. Neural network has been applied to the prediction of glass transition temperatures of polymers. Network was trained by entering numbers of 12 kinds of bonds in monomer unit structures as input descriptors, and a leave-one-out test revealed that the network can well predict glass transition temperatures ranging above 600K with an average error of 29K.
近赤外分光測定とケモメトリックス解析による生分解性及び非生分解性プラスチックの迅速識別 Peer-reviewed

松本高利, 田辺和俊, 加倉田圭一, 小川俊明, 小野修一郎, 天野敏男

化学とソフトウェア　22　1　2000/04
計算化学による振動スペクトルの予測―ジクロロメタン分子の液相赤外スペクトルの計算― Peer-reviewed

松本高利, 都築誠二, 田辺和俊

JCPE Journal　12　(4)　209-334　2000/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.12.209 　

ISSN： 1344-9826

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Vibrational frequencies and infrared intensities of methane and four fluorinated methane molecules in the gas phase have been calculated with the ab initio molecular orbital method using various combinations of basis set functions and electron correlation correction methods, and compared with corresponding experimental values. The best combination of basis set function and electron correlation correction method is recomended.
計算化学による振動スペクトルの予測―フッ素化メタン分子の気相赤外スペクトルの計算― Peer-reviewed

松本高利, 都築誠二, 水野正城, 田辺和俊

JCPE Journal　12　(4)　327-334　2000/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.12.327 　

ISSN： 1344-9826

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Vibrational frequencies and infrared intensities of methane and four fluorinated methane molecules in the gas phase have been calculated with the ab initio molecular orbital method using various combinations of basis set functions and electron correlation correction methods, and compared with corresponding experimental values. The best combination of basis set function and electron correlation correction method is recomended.
水晶振動子ガスセンサ測定とケモメトリックス解析による揮発ガス分析 Peer-reviewed

松本高利, 田辺和俊, 黒澤茂, 向井達哉, 南戸秀仁

化学とソフトウェア　22　85　2000/04
How to Increase the Reactivity of Hydroxylmethylation of Tea Catechins?-A Theoretical Study of the Introduction of a Galloyl Moiety at C-3 Position- Peer-reviewed

田村克浩, 松本高利, 長嶋雲兵

J.Chem Software　2　(7)　57-64　2000/04
Publisher: SOCIETY OF COMPUTER CHEMISTRY, JAPAN
DOI： 10.2477/jchemsoft.7.57 　

ISSN： 0918-0761

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Tea catechins and related compounds, (-)-Epicatechin gallate and (-)-Epigallocatechin ga llate, which have a galloyl moiety at the C-3 position (see Figure 1), show higher reactivity of hyd roxylmethylation than others. We performed theoretical calculations on 5 tea catechins by the semi-e mpirical molecular orbital method. It is found that introduction of a galloyl moiety makes HOMO localize at the C-6 and C-8 positions. These variations of orbital energies lead to a high reactivi ty. It is suggested that the introduction of functional groups that have a large -electron system in to tea catechins raises the reactivity of hydroxylmethylation.
Development of a Neural Network Simulator for Structure-Activity Correlation of Molecules:Neco (4)- Sweet / Bitter Classification in Perillartine Derivatives - Peer-reviewed

田島澄恵, 松本高利, 長嶋雲兵, 細谷治夫, 青山智夫

J. Chem. Software　6　(3)　115-126　2000/04
Publisher: SOCIETY OF COMPUTER CHEMISTRY, JAPAN
DOI： 10.2477/jchemsoft.6.115 　

ISSN： 0918-0761

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The relationships between molecular structure and taste quality: sweet or bitter, or several perillartine derivatives were examined using a perceptron type neural network simulator for structure-activity correlation of molecules: Neco with reconstruction of weight matrix method. The reconstruction of weight matrix method was used to optimize the number of neurons in hidden layer. In the case of using six parameters: hydroforbic(log P) and the STERIMOL(L, Wl, Wu, Wr, and Wd) parameters as inputs, the number of neurons in hidden layer is minimized to one by the reconstruction learning method. Even in this case, there is no misclassified compound. The prediction rate by leave-one-out procedure was also 100%. The most important three parameters were the same as predicted by Fisher ratio. The number of input parameters was minimized by holding the number of neurons in hidden layer to one. Two parameters, namely Log P and Wr were found to describe the sweet/bitter activity of perillartine derivatives. Instead of STERIMOL parameters, atomic charges of common molecular skeleton, HOMO and LUMO energies, and HOMO-LUMO energy difference were selected as input data. MOPAC93/AM1 was used to evaluate these parameters. The optimum number of neurons in the hidden layer was also one. Atomic charges and LUMO energy are also important for sweet/bitter classification. This suggests that electronic structure around common molecular skeleton and electron elimination reaction are essential to sweet/ bitter activity of perillartine derivatives.
Material Design of Lithium Ion Rechargeable Battery by Quantum Chemical Calculation - Review and Search of Carbon Cluster Models Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊

Trans. Material Research Soc. Jpn　25　1015　2000/04
ニューラルネットワークによる赤外スペクトルからの構造推定 Peer-reviewed

松本高利, 田辺和俊, 上坂博亭

化学とソフトウェア　21　53　1999/04
ニューラルネットワークによる分子設計‐代替フロン探索のための赤外線吸収強度の予測‐ Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊, 吉本昭ニ, 上坂博亭, 山本博志

化学とソフトウェア　21　3　1999/04
ニューラルネットワークによる有機塩素化合物の発ガン性予測 Peer-reviewed

松本高利, 田辺和俊

JCPE Journal　11　(1)　29-34　1999/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.11.29 　

ISSN： 1344-9826

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In order to develop a chemical hazard prediction system showing a higher performance than those of existing systems using linear multi-regression analysis as quantitative structure-activity relationship, neural network was applied to the prediction of carcinogenicity of 41 kinds of organic chlorine-containing compounds. Seven kinds of structural descriptors easily determined from molecular structures were used. A leave-one-out test showed a performance of 83%, higher than those of existing systems, and a possibility to get a higher performance was discussed.
Computational Chemical Prediction for the Position of Hydrogen-Deuterium Exchange in Hydroxyindole Derivatives Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊, 橋本貴美子, 曽川和代, 白濱晴久

J. Chem. Software　5　(2)　49-54　1999/04
Publisher: SOCIETY OF COMPUTER CHEMISTRY, JAPAN
DOI： 10.2477/jchemsoft.5.49 　

ISSN： 0918-0761

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We report an easy computational procedure for qualitative prediction of hydrogen-deuterium exchange position in hydroxyindole derivatives. The efficiency of the procedure was confirmed with experimental results (Fig. 1). Hydrogen-deuterium exchange took place at the carbon atom having the big charge (Fig. 3), namely, that next to the hydroxy function. The predicted positions were in good agreement with the observations though there is an exception when steric hindrance should be considered to explain the results.Atomic charges in basic molecule skeleton obtained by using the molecular orbital calculation enable prediction for the position of hydrogen-deuterium exchange in hydroxy indole derivatives.
化学物質安全性データベースの開発 Peer-reviewed

化学物質安全性データベースの開発

化学とソフトウェア　21　87　1999/04
計算化学による振動スペクトルの予測‐ジクロロメタン分子の気相赤外スペクトルの計算‐ Peer-reviewed

松本高利, 田辺和俊

JCPE Journal　11　(2)　103-110　1999/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.11.103 　

ISSN： 1344-9826

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Vibrational frequencies and infrared intensities of dichloromethane CH₂Cl₂ molecule in the gas phase have been calculated with the ab initio molecular orbital method using many combinations of basis set functions and electron correlation correction methods, and compared with experimental values. Dependence of calculated frequencies and intensities on basis set function and electron correlation correction method was made clear, and a recommended combination of basis set function and electron correlation correction method was proposed.
実験を越える時間空間分解能の実現への挑戦‐量子化学計算によるリチウムイオン電池の材料設計 Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊

シュミレーション　19　3　1999/04
量子化学計算によるリチウムイオン電池の材料設計（第１報）計算プログラムの性能評価と炭素骨格モデルの探索 Peer-reviewed

松本高利, 長嶋雲兵, 田辺和俊

JCPE Journal　11　(3)　171-180　1999/04
Publisher: Society of Computer Chemistry, Japan
DOI： 10.14827/jccj1999.11.171 　

ISSN： 1344-9826

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Recently high performance rechargeable battery for movable communicator and batteries of electric automobiles is in great demand. In order to develop higher performance lithium ion rechargeable battery, it is necessary to reveal structures and mechanism of Li absorption or intercalation into carbon electrode. But it is quite difficult to experimentally reveal those structures and mechanisms, because carbon materials are amorphous clusters. We investigated structures and mechanisms of Li absorption or intercalation into carbon clusters using ab initio molecular orbital calculation, aiming at the materials design of lithium ion rechargeable battery. Using the ab initio molecular orbital calculation program Q-Chem, we examined the result of the previous carbon model using the semi-empirical molecular orbital method by Yamabe et al., and calculated electronic energy levels on our modified carbon cluster model consisting of more than 100 carbon atoms. As a result, we found an optimum structure of carbon cluster, and succeeded in the materials design of carbon electrode of lithium ion rechargeable battery.
Non-destructive discrimination of plastic wastes by combining near-infrared spectra measurement and neural network analysis Peer-reviewed

Takatoshi Matsumoto, Kazutoshi Tanabe, Kazumitsu Saeki, Toshio Amano, Hiroyuki Uesaka

Bunseki Kagaku　48　(5)　483-489　1999
Publisher: Japan Society for Analytical Chemistry
DOI： 10.2116/bunsekikagaku.48.483 　

ISSN： 0525-1931
Theoretical study of the reaction of silylketenes with acyl isocyanates Peer-reviewed

Takatoshi Matsumoto, Kiyo Takaoka, Toyohiko Aoyama, Takayuki Shioiri

Tetrahedron　53　(1)　225-236　1997/01/06

DOI： 10.1016/S0040-4020(96)00965-9 　

ISSN： 0040-4020
Reaction pathway for epimerization of tilivalline Peer-reviewed

Takatoshi Matsumoto, Toyohiko Aoyama, Takayuki Shioiri

Tetrahedron　52　(42)　13521-13524　1996/10/14
Publisher: Elsevier Ltd
DOI： 10.1016/0040-4020(96)00807-1 　

ISSN： 0040-4020
Computational studies of effective asymmetric alkylation utilizing a chiral Schiff base derived from 2-hydroxy-3-pinanone .1. Peer-reviewed

T Matsumoto, T Shioiri, E Osawa

TETRAHEDRON　52　(16)　5961-5970　1996/04

DOI： 10.1016/0040-4020(96)00226-8 　

ISSN： 0040-4020
Computational studies of effective asymmetric alkylation utilizing a chiral Schiff base derived from 2-hydroxy-3-pinanone .2. Peer-reviewed

T Matsumoto, T Shioiri, E Osawa

TETRAHEDRON　52　(16)　5971-5982　1996/04

DOI： 10.1016/0040-4020(96)00226-8 　

ISSN： 0040-4020
Thermal transformation of ring-opened [2+2]C-60 dimer into a wide-bridged C-120 isomer. A computational evaluation of fulvalene-naphthalene rearrangements Peer-reviewed

K Honda, E Osawa, Z Slanina, T Matsumoto

FULLERENE SCIENCE AND TECHNOLOGY　4　(5)　819-834　1996

ISSN： 1064-122X
Effect of zinc halides on the high stereoselectivity of a new mannich type cyclization in the tilivalline synthesis a computational chemical analysis Peer-reviewed

Takatoshi Matsumoto, Toyohiko Aoyama, Takayuki Shioiri, Eiji Osawa

Tetrahedron　50　(32)　9775-9780　1994

DOI： 10.1016/S0040-4020(01)85543-5 　

ISSN： 0040-4020
Epimerization of tilivalline Peer-reviewed

Takatoshi Matsumoto, Nobuyuki Matsunaga, Ayako Kanai, Toyohiko Aoyama, Takayuki Shioiri, Eiji Osawa

Tetrahedron　50　(32)　9781-9788　1994

DOI： 10.1016/S0040-4020(01)85544-7 　

ISSN： 0040-4020

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Misc. 26

栄養素とサプリメントとしての鉄

鈴木茂, 打越雅仁, 松本高利, 篠田弘造, 小林章男

金属　94　(4)　2024

ISSN： 0368-6337
Microscopic Characterization of Low Molecular Weight Organic Acids Containing Ferrous Ions or Ferric Ions

鈴木茂, 打越雅仁, 松本高利, 篠田弘造, 小林章男

材料とプロセス(CD-ROM)　37　(1)　2024

ISSN： 1882-8922
Stability of oxidation state of iron in organic acid complex

打越雅仁, 松本高利, 鈴木茂, 小林章男

材料とプロセス(CD-ROM)　37　(2)　2024

ISSN： 1882-8922
Diphenyl Phosphorazidateを活性化剤かつアジド源として用いたテトラゾールの実用的合成

石原稿太朗, 川島麻友美, 松本高利, 塩入孝之, 松儀真人

日本プロセス化学会サマーシンポジウム講演要旨集　2018　112‐113　2018/07/02
Diphenyl Phosphorazidateを用いたアルドキシムからテトラゾールの効率的合成

石原稿太朗, 川島麻友美, 塩入孝之, 松本高利, 松儀真人

日本農芸化学会大会講演要旨集(Web)　2017　ROMBUNNO.3C12a07 (WEB ONLY)　2017/03/05

ISSN： 2186-7976
Verification of Effectiveness of Electronic Descriptors in SVM Models for Predicting Carcinogenicities of Chemicals

(57)　95-107　2013/03
Publisher: 東洋大学自然科学研究室
ISSN： 1346-8987
Simple and effective 3D recognition of domoic acid using a molecularly imprinted polymer (vol 129, pg 13626, 2007)

Koji Nemoto, Takuya Kubo, Makoto Nomachi, Tomoharu Sano, Takatoshi Matsumoto, Ken Hosoya, Tetsutaro Hattori, Kunimitsu Kaya

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　130　(2)　774-774　2008/01

DOI： 10.1021/ja7106788 　

ISSN： 0002-7863
イオウ循環を利用したストラティファイドCdS光触媒による水素製造

田路和幸, 高橋英志, 松本高利

光触媒　22　82-91　2007
Microcrystal X-ray Analyses using LTV Camera at SPring-8 BL02B1 Beamline

Nobuhiro Yasuda, Yoshiki Ozawa, Koshiro Toriumi, Shunsuke Kuwahara, Kazuhiro Obata, Kazuhiro Yoshida, Takatoshi Matsumoto, Nobuyuki Harada

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES　61　C136-C136　2005

DOI： 10.1107/S0108767305094237 　

ISSN： 2053-2733
Absolute Configuration of a Chiral C60 Fullerene Bis-Adduct as Determined by X-Ray Crystallography at the SPring-8

Obata Kazuhiro, Kuwahara Shunsuke, Yoshida Kazuhiro, Matsumoto Takatoshi, Harada Nobuyuki, Yasuda Nobuhiro, Ozawa Yoshiki, Toriumi Koshiro

Abstracts of Symposium on Physical Organic Chemistry　17　(0)　107-107　2004
Publisher: The Society of Physical Organic Chemistry, Japan
DOI： 10.11494/kisoyuki.17.0.107.0 　
Conformational Analysis of MαNP esters

松本高利, 葛西祐介, 原田宣之

日本化学会講演予稿集　84th　(2)　2004

ISSN： 0285-7626
Calculation of the ¹H NMR chemical shifts of chiral MαNP esters and comparison with observed data

田地宏美, 山本陽子, 葛西祐介, 松本高利, 原田宣之

日本化学会講演予稿集　83rd　(2)　2003

ISSN： 0285-7626
MαNPエステルにおけるsyn配置を取る要因の解析

松本高利, 葛西祐介, 原田宣之

構造有機化学討論会講演予稿集　33rd　2003
MαNPエステルにおけるsyn配置を取る要因の解析

松本高利, 葛西祐介, 原田宣之

化学系学協会連合東北地方大会プログラムおよび講演予稿集　2003　2003
Conformational Analysis of MαNP esters

松本高利, 葛西祐介, 原田宣之

日本化学会講演予稿集　83rd　(2)　2003

ISSN： 0285-7626
分子軌道計算による赤外スペクトルのシミュレーション

田辺和俊, 松本高利, 都築誠二

日本コンピュータ化学会年会講演予稿集　2002　(1)　1P31　2002/07/03
化学物質の安全性データベースの開発

田辺和俊, 松本高利

日本コンピュータ化学会年会講演予稿集　2002　(1)　2P25　2002/07/03
量子化学計算によるリチウムイオン2次電池の炭素材料設計

松本高利, 長嶋雲兵, 田辺和俊

日本コンピュータ化学会年会講演予稿集　2002　(1)　2P08　2002/07/03
MαNPエステルにおけるsyn配置を取る要因の解析

松本高利, 葛西祐介, 原田宣之

基礎有機化学連合討論会予稿集　16th　2002
QCM gas sensors with plasma-polymerized molecular recognition-film prepared using plasma-CVD method

SANADA Shouji, HAMAGUCHI Yuuki, NOBUYAMA Kenji, KUSANO Eiji, KINBARA Akira, NANTO Hidehito, MATSUMOTO Takatoshi, KUROSAWA Shigeru, TANABE Kazutoshi

The Japanese journal of taste and smell research　8　(3)　427-430　2001/12/01
Publisher: The Japanese Association for the Study of Taste and Smell
ISSN： 1340-4806
Discrimination of Plastic Wastes fo Recycling

TANABE Kazutoshi, MATSUMOTO Takatoshi

Chemistry and software　21　(4)　147-156　1999/12/30
Publisher: 化学ソフトウェア学会
ISSN： 0918-0869
生分解性プラスチックの迅速識別

田辺和俊, 松本高利, 天野敏男, 上坂博享

化学ソフトウェア学会年会研究討論会講演要旨集　1999　24-25　1999/09/10

ISSN： 0919-3391
化学物質の毒性予測システムの開発

田辺和俊, 松本高利, 平野弘之, 森口郁生

化学ソフトウェア学会年会研究討論会講演要旨集　1998　52-53　1998/10/01

ISSN： 0919-3391
Development of Computer-Aided Evaluation System(CAESAR) of Chemical Safety by QSAR. (8). Test of Toxicity Prediction System.

田辺和俊, 松本高利, 平野弘之, 森口郁生

日本化学会講演予稿集　75th　1998

ISSN： 0285-7626
Development of Computer-Aided Evaluation System (CAESAR) of Chemical Safety by QSAR. (6). Design of Toxicity Prediction System.

田辺和俊, 松本高利, 森口郁生, 平野弘之

日本化学会講演予稿集　74th　(1)　1998

ISSN： 0285-7626
構造活性相関による化学物質安全性予測システム CAESAR の開発 (第5報) -システムの全体設計-

田辺和俊, 松本高利

化学ソフトウェア学会年会研究討論会講演要旨集　1997　50-51　1997/11/01

ISSN： 0919-3391

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Books and Other Publications 2

Computational Analysis of Reaction Specificity and Characterization of a Titanium(IV)-Porphyrin Reagent for Determining Hydrogen Peroxide

Kiyoko Takamura, Takatoshi Matsumoto

Computational Optimization: New Research Developments Edited by Richard F. Linton and Thomas B. Carroll Jr., Nova Science Publishers, Inc., NY, USA　2010/04
量子化学計算を用いたリチウムイオン２次電池負極材料の設計と高性能化

松本高利

技術情報協会　2008

Presentations 1

カリクリンAにおけるスピロケタールフラグメントの対称性を利用した合成ルートの研究

森下栄一, 大田一男, 壁谷源嗣, 松本高利, 後藤仁志, 塩入孝之

日本プロセス化学会2005サマーシンポジウム　2005/07/28

Industrial Property Rights 1

炭素材料を負極に含むリチウムイオン２次電池及びその炭素材料の識別方法

3385464

Property Type: Patent

Research Projects 6

消化器毒性に対する低分子有機酸－鉄イオン構造の影響に関する学際的解析

小林章男, 榊原啓之, 高石雅樹, 篠田弘造, 松本高利, 鈴木茂

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 基盤研究(C)

Institution: 国際医療福祉大学

2023/04/01 - 2026/03/31
Development of a chemical synthesis technique to prepare Cu-Co NWs

Cuya Huaman Jhon Lehman

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (C)

Institution: The University of Shiga Prefecture

2016/04/01 - 2020/03/31

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Cu-Co nanotubes (NTs) and nanoparticles (NPs) have been successfully synthesized through alcohol reduction method and a mechanism formation was proposed. Parameters such as solvent, surfactant and metallic sources have been studied experimentally and chemical calculations. Theoretically, alcohols with long alkyl chain can reduced metals with low reduction potential such as Cu and Co. In this regard, 1-heptanol was suitable to produce Cu-Co NTs and NPs. Likewise, although oleylamine and the ratio Cl-/O2 play important role in the formation of NTS, the N2 flow rate and the mixture of metallic acetate/metallic chloride control the ratio Cl-/O2. The Cu-Co NTs exhibit a CO2-to-formate faradaic efficiency was four times higher than that of Cu-Co NPs. The high electrocatalytic properties of NTs was due to the presence of high Co oxide content on Cu-Co NT surface.
Development of highly crystalline nanoparticles synthesis process for energy andenvironmentalapplications

B Jeyadevan

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: The University of Shiga Prefecture

2010 - 2012

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Research plan was founded on the basic research to develop techniques to synthesize highly crystalline nanomaterials for energy and environmental related applications. We synthesized highly pure copper oxides（CuO、Cu2O）nanoparticles for photoelectric conversion and confirmed their semi-conductor properties. We also constructed Cu2O:C60solar cells and evaluated their photo efficiency. We also developed techniques to synthesize Fe-Pt and Ni-Pt nanoparticles as catalytic electrodes for fuel cells. We demonstrated that Fe-Pt nanoparticles with fct crystalline structure on activated carbon could be used as an alternative candidate for Pt in PEFCs. Furthermore, Ni95Pt5and Ni90Pt10performed comparably with Pt particles in hydrogenation reaction, in spite of low Pt concentration. Finally, we also developed techniques to synthesize Fe-Co and Fe-Ni particles as electromagnetic wave absorbers and antenna material, respectively, and measured their high frequency properties. Fe-Co exhibited particle size dependent resonance peak in the range of a few GHz. On the other hand, Fe?Ni alloy nanoparticles, synthesized by hydrazine assisted polyol process, exhibited shape dependent low magnetic lossinthe MHz region.
ポリオールプロセスを用いた多目的用均一粒径ナノ粒子合成技術の確立

B Jeyadevan, 角田匡清, 篠田弘造, 佐藤義倫, 田路和幸, 松本高利

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 基盤研究(A)

Institution: 東北大学

2005 - 2007

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本研究における具体的な研究開発要素は、ポリオールプロセスにおけるナノ粒子の化学合成プロセスの機構解明とそれに基づくナノ粒子の組成・構造の精密制御プロセスの確立し、様々な目的にあったナノ粒子の材料設計ならびに単分散ナノ粒子の製造を行うものである。その目的の達成を目指して次の項目について研究を行った。 1.ポリオールプロセスの反応機構解明-X線吸収微細構造測定および紫外可視光吸収分光法を用い、コバルト粒子生成系を対象として本プロセスの反応機構解明を試みた。 2.反応速度の促進-ポリオールプロセスの反応速度の促進あるいは制御が得られる精製物質の物性、たとえば粒子サイズ、結晶構造などの制御に必要不可欠である。したがって、反応速度に影響及ぼす因子であるポリオール類意、金属塩類、反応促進剤などの有効性について検討した。ポリオール類の還元力の評価において分子軌道法および電気化学手法を用いた評価し、有効性を実験的に確認した。また、金属塩類や反応促進剤についても実験的な検討を行った。 3.金属及び合金ナノ粒子の合成-ポリオールプロセスを用いた合成においてはじめて純粋なFe及びFeCoナノ粒子の合成に成功した。また、導電性ナノ粒子合成においても銀および銅ナノ粒子の合成やそれらの酸化安定性に優れた被覆膜形成技術の開発に成功した。 4.金属および合金応用技術開発-20nm以下のFeCo合金微粒子の合成に成功しそれら高周波特性を評価しFeCo微粒子はGHz帯での周波数応答を示し、電磁波吸収体用材料としてのポテンシャルを確認した。また、電極触媒としてのFePt微粒子の活性評価について-本プロセスにより作成したFePt微粒子の燃料電池用アノード触媒としの活性評価を行った結果、Ptと比較して高い耐CO被覆性が確認され、アノード触媒材料としての有用性が示された。
Study on Nonlinear Methods for Structure Activity Relationship in Assessment of Health Effects of Chemical Substances

TANABE Kazutoshi, NAGASHIMA Umpei, UCHIMARU Tadafumi, TSUZUKI Seiji, MATSUMOTO Takatoshi, NAKATA Munetaka

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (A)

Institution: Chiba Institute of Technology

2002 - 2005

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The purpose of this study is to develop a method for predicting the carcinogenicity of diverse chemical substances only from information of their molecular structures on the basis of quantitative structure-activity relationship (QSAR). A three-layered neural network as a nonlinear QSAR model was constructed. For the 454 compounds used in the Predictive Toxicology Challenge (PTC) 2000-2001 contest, 37 kinds of molecular descriptors calculated with MO programs, and the carcinogenicity data were entered into the input and output layers, respectively. The data of 454 compounds was split into training (144 compounds), validation (143) and test (167) sets. To solve the problems such as over-training, over-fitting and local minimum in training the neural network with the error-back-propagation algorithm, various conditions of the network such as the training cycles and neuron numbers of the intermediate layer were optimized. The optimum model showed a correct classification rate close to 74 %, higher than any of the PTC contestants. In order to develop a method with higher predictability, experimental carcinogenicity data on about 400 compounds were collected from various sources such as IARC, NTP and others, and their reliabilities were ranked into nine categories. 70 kinds of molecular descriptors were calculated from their 3D structures for these compounds, and the relationship between carcinogenicity data and those descriptors was analyzed. The performance of the proposed model was assessed by applying the leave-one-out cross validation test. It was found that this method can predict the relative carcinogenicity of diverse chemicals with higher accuracy than those of existing methods.
New Strategy for Determining the Absolute Stereochemistry of Mono-Functional Natural Products by the CD Exciton Chirality Method

HARADA Nobuyuki, MATSUMOTO Takatoshi, WATANABE Masataka

Offer Organization: Japan Society for the Promotion of Science

System: Grants-in-Aid for Scientific Research

Category: Grant-in-Aid for Scientific Research (B)

Institution: Tohoku University

1999 - 2002

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1. We have developed a new strategy for determining the absolute configuration of mono-fucntional compounds by the CD exciton chirality method. This method is powerful for the absolute configurational studies of chiral compounds including natural products. 2. We have recently developed two "powerful chiral acids" for enantioresolution of various alcohols by HPLC on silica gel and also for determination of their absolute configurations by X-ray crystallography and/or by the 1H NMR anisotropy method. The first is the chiral dichlorophthalic acid (-)-1, which was reacted with racemic alcohol to give a diastereomeric mixture of esters. The mixture of esters obtained was separated by HPLC on silica gel, and two separated esters were crystallized respectively to afford single crystals suitable for X-ray analysis. The absolute configuration of the alcohol part was determined by X-ray crystallography of the esters, and enantiopure alcohols were easily recovered by solvolysis with K_2CO_3 in methanol. 3. The second powerful chiral acid is 2-methoxy-2-(1-naphthyl)propionic acid (MαNP acid, (S)-(+)-2 or R-(-)-2) for determining the absolute configuration of chiral alcohols by the 1H NMR anisotropy method.The enantiopure MαNP acid (S)-(+)-2 was allowed to react with racemic alcohols yielding diastereomeric mixtures of esters, which were easily separated by HPLC on silica gel. The NMR signals of diastereomeric esters obtained were fully assigned by the various two-dimensional methods leading to the calculation of Δδ values (Δδ = δ(R,X)-δ(S,X)). By applying the MαNP sector rule, the absolute configuration X was determined. Separated esters were hydrolyzed with KOH/EtOH to recover enantiopure alcohols. 4. Using MαNP acid, (S)-(+)-2 and its deuterium labeled enantiomer R-(-)-2-d_6, we have developed a new diastereomer method for determining enantiomeric excess (% ee) of chiral alcohols by MS spectrometry.

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