From data to knowledge: Chemical data management, data mining, and modeling in polymer science

被引：21

作者：

Adams, N

Schubert, US

机构：

[1] Eindhoven Univ Technol, Lab Macromol Chem & Nanosci, NL-5600 MB Eindhoven, Netherlands

[2] DPI, NL-5600 MB Eindhoven, Netherlands

来源：

JOURNAL OF COMBINATORIAL CHEMISTRY | 2004年 / 6卷 / 01期

关键词：

D O I：

10.1021/cc034021b

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Data need to be transformed into knowledge for the greatest possible benefit to be derived from combinatorial and high-throughput experimentation. This review provides an overview of recent applications of data handling and data mining techniques in polymer science and discusses the development of quantitative structure - property relationships.

引用

页码：12 / 23

页数：12

共 102 条

[41] Combinatorial materials research in the polymer industry: Speed versus flexibility [J].

Iden, R ;

Schrof, W ;

Hadeler, J ;

Lehmann, S .

MACROMOLECULAR RAPID COMMUNICATIONS, 2003, 24 (01) :63-72

[42] QSRR correlation of free-radical polymerization chain-transfer constants for styrene [J].

Ignatz-Hoover, F ;

Petrukhin, R ;

Karelson, M ;

Katritzky, AR .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2001, 41 (02) :295-299

[43] COMPUTATION AND MANAGEMENT OF CHEMICAL-PROPERTIES IN CACTVS - AN EXTENSIBLE NETWORKED APPROACH TOWARD MODULARITY AND COMPATIBILITY [J].

IHLENFELDT, WD ;

TAKAHASHI, Y ;

ABE, H ;

SASAKI, S .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (01) :109-116

[44] Enhanced CACTVS browser of the open NCI database [J].

Ihlenfeldt, WD ;

Voigt, JH ;

Bienfait, B ;

Oellien, F ;

Nicklaus, MC .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2002, 42 (01) :46-57

[45] CODESSA version 2.13 for Windows [J].

Ivanciuc, O .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (02) :405-406

[46]

Jandeleit B, 1999, ANGEW CHEM INT EDIT, V38, P2495

[47]

Jandeleit B., 1998, CATTECH, V2, P101

[48] NEURAL-NETWORK PREDICTION OF GLASS-TRANSITION TEMPERATURES FROM MONOMER STRUCTURE [J].

JOYCE, SJ ;

OSGUTHORPE, DJ ;

PADGETT, JA ;

PRICE, GJ .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1995, 91 (16) :2491-2496

[49] Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers [J].

Katritzky, AR ;

Sild, S ;

Lobanov, V ;

Karelson, M .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1998, 38 (02) :300-304

[50] Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment [J].

Katritzky, AR ;

Rachwal, P ;

Law, KW ;

Karelson, M ;

Lobanov, VS .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1996, 36 (04) :879-884

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