Literature DB >> 17887743

Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral data.

Stefan Kuhn1, Tobias Helmus, Robert J Lancashire, Peter Murray-Rust, Henry S Rzepa, Christoph Steinbeck, Egon L Willighagen.   

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.

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Year:  2007        PMID： 17887743     DOI： 10.1021/ci600531a

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


  9 in total

1.  CDK-Taverna: an open workflow environment for cheminformatics.

Authors:  Thomas Kuhn; Egon L Willighagen; Achim Zielesny; Christoph Steinbeck
Journal:  BMC Bioinformatics       Date:  2010-03-29       Impact factor: 3.169

2.  Chemistry publication - making the revolution.

Authors:  Steven M Bachrach
Journal:  J Cheminform       Date:  2009-03-17       Impact factor: 5.514

3.  XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services.

Authors:  Johannes Wagener; Ola Spjuth; Egon L Willighagen; Jarl E S Wikberg
Journal:  BMC Bioinformatics       Date:  2009-09-04       Impact factor: 3.169

4.  The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

Authors:  Weerapong Phadungsukanan; Markus Kraft; Joe A Townsend; Peter Murray-Rust
Journal:  J Cheminform       Date:  2012-08-07       Impact factor: 5.514

5.  The semantics of Chemical Markup Language (CML): dictionaries and conventions.

Authors:  Peter Murray-Rust; Joe A Townsend; Sam E Adams; Weerapong Phadungsukanan; Jens Thomas
Journal:  J Cheminform       Date:  2011-10-14       Impact factor: 5.514

6.  CMLLite: a design philosophy for CML.

Authors:  Joe A Townsend; Peter Murray-Rust
Journal:  J Cheminform       Date:  2011-10-14       Impact factor: 5.514

7.  How large is the metabolome? A critical analysis of data exchange practices in chemistry.

Authors:  Tobias Kind; Martin Scholz; Oliver Fiehn
Journal:  PLoS One       Date:  2009-05-05       Impact factor: 3.240

8.  The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files.

Authors:  Robert J Lancashire
Journal:  Chem Cent J       Date:  2007-12-07       Impact factor: 4.215

9.  KNIME-CDK: Workflow-driven cheminformatics.

Authors:  Stephan Beisken; Thorsten Meinl; Bernd Wiswedel; Luis F de Figueiredo; Michael Berthold; Christoph Steinbeck
Journal:  BMC Bioinformatics       Date:  2013-08-22       Impact factor: 3.169
  9 in total

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