Chemical markup, XML, and the world wide web. 7. CMLSpect, an XML vocabulary for spectral data

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

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review


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.

Original languageEnglish
Pages (from-to)2015-2034
Number of pages20
JournalJournal of Chemical Information and Modeling
Issue number6
Publication statusPublished - 2007
Externally publishedYes



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