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.
Original language | English |
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Pages (from-to) | 2015-2034 |
Number of pages | 20 |
Journal | Journal of Chemical Information and Modeling |
Volume | 47 |
Issue number | 6 |
DOIs | |
Publication status | Published - 2007 |
Externally published | Yes |
Keywords
- NMRSHIFTDB