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Committee on Printed and Electronic Publications


Number: 2002-022-1-024

Title: Standard XML data dictionaries for chemistry

Task Group
Steve Stein

Members: Kirill Degtyarenko, Jeremy Frey, Francois Gilardoni, Jiri Jirat, Bedrich Kosata, Robert Lancashire, Alan McNaught, Peter Murray-Rust, Miloslav Nic, and Henry Rzepa

Completion Date: 2007 - project completed


  • To translate existing IUPAC standard terminologies and related information to data dictionaries in eXtensible Markup Language (XML) format.
  • To establish a strategy for future IUPAC involvement in applications of XML for chemistry.
  • To enable IUPAC to serve as the principal, authoritative source of basic chemical terminology for electronic communications.


Read about it ... In Chem. Int.
> XML in Chemistry, Jul '02

This project is intended to enable IUPAC to maintain its leadership in the development of standard terminology in chemistry by providing this information electronically in XML form. This need was first discussed formally at a meeting held during the 2001 General Assembly in Brisbane and further developed in an IUPAC sponsored meeting in Cambridge in January, 2002.

The proposed project will begin by examining all current and archival IUPAC projects that provide standard terminology, data and data descriptions along with relevant programs under development elsewhere. On the basis of this examination, practical methods will be developed to express results of relevant IUPAC projects in a format that will enable this information to have its broadest possible impact. All necessary processing of existing information will be done, which will include the generation of appropriate XML data dictionaries for Internet distribution. Examples of possible targets for initial implementation are the contents of the IUPAC 'Gold' and 'Green' Books.

This project will also initiate discussions with representatives of various disciplines represented within IUPAC to assess the desirability of establishing recommended 'namespaces' within these specialist areas. Such namespaces are required for reliable electronic communication of chemical information by XML.

This program will also provide guidelines for distributing terminology arising from future IUPAC projects as well as for maintaining a reliable reference location for legacy terminologies under the iupac.org domain.

The project was presented at the CAS/IUPAC Conference on Chemical Identifiers and XML for Chemistry be held in Columbus Ohio on 1 July 2002.
> See conference program
> > download pdf file of this presentation (pdf file - 553KB)

A combined meeting for two related IUPAC projects, this XML Data Dictionary Project (#2002-022-1-024) and the IUPAC
Chemical Identifier (IChI) Project (#2000-025-1-800)
, will be held at the National Institute of Standards and Technology (NIST, Gaithersburg, Maryland, US) on November 12-14, 2003 (Wed - Fri). A detailed agenda is being developed, although it is planned that XML project will take place during the first two days (Nov 12-13) and the IChI discussion will take place over the last two days (Nov 13-14); for a report on this meeting, see Chem. Int. July-Aug 2004.

> goldbook.iupac.org - XML version 1.0.0. (release 29 Sep 2006) of the IUPAC Compendium of Chemical Terminology (the Gold Book)

project completed

Last update: 12 March 2007

<project announcement published in Chem. Int. 25(1) 2003>


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Page last modified 13 March 2007.
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