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

被引:20
作者
Kuhn, Stefan
Helmus, Tobias
Lancashire, Robert J.
Murray-Rust, Peter [1 ]
Rzepa, Henry S.
Steinbeck, Christoph
Willighagen, Egon L.
机构
[1] Cologne Univ Bioinformat Ctr, Cologne, Germany
[2] Univ W Indies, Mona Campus, Jamaica, NY USA
[3] Unilever Ctr Mol Informat, Cambridge, England
[4] Imperial Coll London, Dept Chem, London, England
关键词
D O I
10.1021/ci600531a
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
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.
引用
收藏
页码:2015 / 2034
页数:20
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