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 CML Elements 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.
%0 Journal Article
%1 Kuhn2007
%A Kuhn, Stefan
%A Helmus, Tobias
%A Lancashire, Robert J.
%A Murray-Rust, Peter
%A Rzepa, Henry S.
%A Steinbeck, Christoph
%A Willighagen, Egon L.
%D 2007
%I American Chemical Society
%J Journal of Chemical Information and Modeling
%K CML
%N 6
%P 2015-2034
%R doi:10.1021/ci600531a
%T Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data
%V 47
%X 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 CML Elements 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.
@article{Kuhn2007,
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 CML Elements 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.},
added-at = {2011-12-21T01:05:11.000+0100},
author = {Kuhn, Stefan and Helmus, Tobias and Lancashire, Robert J. and Murray-Rust, Peter and Rzepa, Henry S. and Steinbeck, Christoph and Willighagen, Egon L.},
biburl = {https://www.bibsonomy.org/bibtex/26460c9442651f55fa4cee958873d545e/fairybasslet},
doi = {doi:10.1021/ci600531a},
interhash = {6065fcf1b2e8fca8a9859835685e148d},
intrahash = {6460c9442651f55fa4cee958873d545e},
journal = {Journal of Chemical Information and Modeling},
keywords = {CML},
number = 6,
pages = {2015-2034},
publisher = {American Chemical Society},
timestamp = {2019-03-11T21:06:37.000+0100},
title = {Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data},
volume = 47,
year = 2007
}