Polymer Informatics

Chapter
Part of the Advances in Polymer Science book series (POLYMER, volume 225)

Abstract

Polymers are arguably the most important set of materials in common use. The increasing adoption of both combinatorial as well as high-throughput approaches, coupled with an increasing amount of interdisciplinarity, has wrought tremendous change in the field of polymer science. Yet the informatics tools required to support and further enhance these changes are almost completely absent. In the first part of the chapter, a critical analysis of the challenges facing modern polymer informatics is provided. It is argued, that most of the problems facing the field today are rooted in the current scholarly communication process and the way in which chemists and polymer scientists handle and publish data. Furthermore, the chapter reviews existing modes of representing and communicating polymer information and discusses the impact, which the emergence of semantic technologies will have on the way in which scientific and polymer data is published and transmitted. In the second part, a review of the use of informatics tools for the prediction of polymer properties and in silico design of polymers is offered.

Keywords

Information systems Machine learning Ontology Polymer markup language Polymer informatics QSPR RDF Semantic web 

Abbreviations

ACS

American Chemical Society

ANN

Artificial neural network

BPAC

Bisphenol A Polycarbonate

CAS

Chemical Abstracts Service

FTIR

Fourier Transform Infrared Spectroscopy

GREMAS

Genealogical Retrieval by Magnetic Tape Storage

HIM

Hamiltonian Interaction Modeling

HTE

High Throughput Experimentation

IUPAC

International Union of Pure and Applied Chemistry

LCST

Lower Critical Solution Temperature

LDPE

Low Density Polyethylene

LLDPE

Linear Low Density Polyethylene

OWL

Web Ontology Language

PCA

Principal Component Analysis

PCR

Principal Component Regression

PDF

Portable document format

PDI

Polydispersity Index

PET

Poly(ethylene terephthalate)

POLIDCASYR

Polymer Documentation System of IDC with Inclusion of Analytical and Synthetic Concept Relations

PVA

Poly(vinyl alcohol)

QSPR

Quantitative Structure Property Relationship

R2

Correlation coefficient

Rcv2

Cross-validated correlation coefficient

RBF

Radial Basis Function

RDF

Resource Description Framework

RMS

Root Mean Square Error

STM

Scientific, technical, medical

Tg

Glass transition temperature

ToF-SIMS

Time-of-Flight Secondary Ion Mass Spectrometry

TOSAR

Topological Representation of Synthetic and Analytical Relations of Concepts

UCST

Upper Critical Solution Temperature

UV

Ultraviolet

WWW

World Wide Web

XML

eXtensible Markup Language

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© Springer 2010

Authors and Affiliations

  1. 1.Unilever Centre for Molecular Science InformaticsUniversity Chemical Laboratory, University of CambridgeCambridgeUK

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