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Chemical markup, XML, and the World Wide Web. 4. CML schema
Peter Murray-Rust1, Henry S Rzepa
1Unilever Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, England.
Journal of Chemical Information and Computer Sciences
|May 28, 2003
Summary
A revised Chemical Markup Language (CML) uses XML Schema for better data control. This modular approach enhances chemical data management for substances, reactions, and computational chemistry.
Area of Science:
- Chemistry
- Computer Science
- Data Science
Background:
- Chemical Markup Language (CML) is a standard for representing chemical information.
- Existing CML versions may have limitations in data typing, validation, and structure.
- The need for a more robust and extensible chemical data representation is evident.
Purpose of the Study:
- To present a revised version of Chemical Markup Language (CML) compliant with XML Schema.
- To modularize CML into nonchemical and chemical components for improved organization.
- To extend CML's functionality for advanced chemical data handling and queries.
Main Methods:
- Developed a new CML version as an XML Schema compliant form.
- Modularized the schema into nonchemical (STMML) and chemical (CMLCore) components.
- Proposed extensions for chemical queries, reactions, spectra, and computational chemistry using namespaces.
Main Results:
- The revised CML is now XML Schema compliant, enabling greater control over datatyping, document validation, and structure.
- STMML provides generic concepts for numeric data and scientific units.
- CMLCore retains original chemical functionality and adds handlers for chemical substances, extended bonding, and names.
Conclusions:
- The proposed XML Schema compliant CML offers enhanced data integrity and validation.
- Modularization and namespace extensions facilitate broader applications in chemical informatics.
- This revision supports more sophisticated chemical data representation and interoperability.