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

收藏

页码：12 / 23

页数：12

相关论文

共 102 条

[51] MOLECULAR MODELING OF POLYMERS .5. INCLUSION OF INTERMOLECULAR ENERGETICS IN ESTIMATING GLASS AND CRYSTAL-MELT TRANSITION-TEMPERATURES [J].

KOEHLER, MG ;

HOPFINGER, AJ .

POLYMER, 1989, 30 (01) :116-126

[52] A planning module for performing grid search, factorial design, and related combinatorial studies on an automated chemistry workstation [J].

Kuo, PY ;

Du, H ;

Corkan, LA ;

Yang, KX ;

Lindsey, JS .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1999, 48 (02) :219-234

[53] TOWARD HIGH-PERFORMANCE PARALLEL EXPERIMENTATION MACHINES - USE OF A SCHEDULER AS A QUANTITATIVE COMPUTER-AIDED-DESIGN TOOL FOR EVALUATING WORKSTATION PERFORMANCE [J].

LINDSEY, JS ;

CORKAN, LA .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 1993, 21 (2-3) :139-150

[54] Statistical molecular design of building blocks for combinatorial chemistry [J].

Linusson, A ;

Gottfries, J ;

Lindgren, F ;

Wold, S .

JOURNAL OF MEDICINAL CHEMISTRY, 2000, 43 (07) :1320-1328

[55] A density functional study on the origin of the propagation barrier in the homogeneous ethylene polymerization with Kaminsky-type catalysts [J].

Lohrenz, JCW ;

Woo, TK ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (51) :12793-12800

[56]

LUO Q, 1997, POLYM PREPR, V38, P243

[57] Combined quantum mechanics: Interatomic potential function investigation of rac-meso configurational stability and rotational transition in zirconocene-based Ziegler-Natta [J].

Maiti, A ;

Sierka, M ;

Andzelm, J ;

Golab, J ;

Sauer, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (46) :10932-10938

[58] A two-tiered strategy for simplex and multidirectional optimization of reactions with an automated chemistry workstation [J].

Matsumoto, T ;

Du, H ;

Lindsey, JS .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2002, 62 (02) :149-158

[59] A parallel simplex search method for use with an automated chemistry workstation [J].

Matsumoto, T ;

Du, H ;

Lindsey, JS .

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2002, 62 (02) :129-147

[60]

Mattioni BE, 2002, J CHEM INF COMP SCI, V42, P232, DOI 10.1021/6010062o

← 1 2 3 4 5 6 7 8 9 10 →