Prev. Article Next Article Table of Contents

Article

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data

Supporting Info

Stefan Kuhn,^† Tobias Helmus,^† Robert J. Lancashire,^‡ Peter Murray-Rust,*^§ Henry S. Rzepa, Christoph Steinbeck,^† and Egon L. Willighagen^†

Cologne University Bioinformatics Center (CUBIC), Cologne, Germany, University of the West Indies, Mona Campus, Jamaica, Unilever Centre for Molecular Informatics, Cambridge, U.K., and Department of Chemistry, Imperial College London, London, U.K.

J. Chem. Inf. Model., 2007, 47 (6), pp 2015–2034

DOI: 10.1021/ci600531a

Publication Date (Web): September 22, 2007

†

Cologne University Bioinformatics Center (CUBIC).

Present address: Leibniz Institute of Plant Biochemistry, Halle, Germany.

‡

University of the West Indies.

Corresponding author phone: +44 (0) 1223 763069; fax: +44 (0) 1223 763076; e-mail: pm286@cam.ac.uk.

Unilever Centre for Molecular Informatics.

Imperial College London.

Abstract

CMLSpect is an extension of Chemical Markup Language (CML) for managing spectral and other analytical data. It is designed to be flexible enough to contain a wide variety of spectral data. The paper describes the CMLElements used and gives practical examples for common types of spectra. In addition it demonstrates how different views of the data can be expressed and what problems still exist.

View: Full Text HTML | Hi-Res PDF

Tools

SciFinder Links

Get Reference Detail

History

Published In Issue November 26, 2007
Received November 24, 2006

Recommend & Share

Related Content

Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical ReactionsJournal of Chemical Information and Modeling
- Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions
  Gemma L. Holliday, Peter Murray-Rust, and Henry S. Rzepa
  Journal of Chemical Information and Modeling 2006 46 (1), pp 145–157
  Abstract: A set of components (CMLReact) for managing chemical and biochemical reactions has been added to CML. These can be combined to support most of the strategies for the formal representation of reactions. The elements, attributes, and types are formally ...
  Abstract | Full Text HTML | Hi-Res PDF
Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup LanguageJournal of Chemical Information and Modeling
- Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language
  Nico Adams, Jerry Winter, Peter Murray-Rust and Henry S. Rzepa
  Journal of Chemical Information and Modeling 2008 48 (11), pp 2118–2128
  Abstract: Polymers are among the most important classes of materials but are only inadequately supported by modern informatics. The paper discusses the reasons why polymer informatics is considerably more challenging than small molecule informatics and develops a ...
  Abstract | Full Text HTML | PDF w/ Links | Hi-Res PDF
Chemical Markup, XML, and the Worldwide Web. 1. Basic PrinciplesJournal of Chemical Information and Computer Sciences
- Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles
  Peter Murray-Rust and Henry S. Rzepa
  Journal of Chemical Information and Computer Sciences 1999 39 (6), pp 928–942
  Abstract: Chemical markup language (CML) is an application of XML, the extensible markup language, developed for containing chemical information components within documents. Its design supports interoperability with the XML family of tools and protocols. It ...
  Abstract | Full Text HTML | Hi-Res PDF

Article

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data

Abstract

Tools

SciFinder Links

History

Recommend & Share

Related Content

Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions

Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

Other ACS content by these authors:

JOURNALS

BOOKS

MAGAZINE

COMMUNITIES

DIRECTORIES & DATABASES