Strategy Round Table
Representations of Molecular Structure: Nomenclature and Its Alternatives
10-11, 2000, Washington
and Executive Committee Actions
- the following report was also published in Chem. Int. 22(4),
102 (2000) > View
Chemical nomenclature has been a major core activity of IUPAC since
its inception. In order to help develop a strategy for the Union's future
work in nomenclature, including advances in computer-based aspects of
nomenclature, IUPAC held a Round Table discussion on "Representations
of Molecular Structure: Nomenclature and Its Alternatives" in Washington,
DC on March 10-11, 2000. The meeting brought together 41 participants
from 10 countries and included experts in organic, inorganic, biochemical,
and macromolecular nomenclature; users of nomenclature in academia,
industry, the patent, international trade, health and safety communities;
journal editors and publishers; database providers; and software vendors.
A detailed report of the conference, including 14 recommendations for
IUPAC action, is now available.
> Download conference report (pdf file
- 81 KB)
The IUPAC Executive Committee has already implemented three recommendations
1. An ad hoc
Committee on Chemical Identity and Nomenclature Systems has
been established, with Dr.
Alan D. McNaught as Chairman. The CCINS will be responsible for
developing systems for conventional and computer-based chemical nomenclature;
cooperating with the four current nomenclature Commissions; coordinating
interdisciplinary activities in the nomenclature field; and recommending
to the Bureau long-range strategy on chemical nomenclature. It is expected
that this body will provide the long-term central planning, management
and coordination of chemical nomenclature that would otherwise be lost
when the Commissions are discontinued at the end of 2001.
2. A feasibility study of the Chemical
project, to be managed by the CCINS, has been initiated. A "chemical
identifier" is intended to be a meaningful alphanumeric text string
that can uniquely identify a chemical compound and facilitate its handling
in computer databases. This code would be the equivalent of an IUPAC
systematic name but would be designed to be easily used by computers.
The Identifier could also include other information about the specific
substance in question. Since there are several issues to be resolved,
the participants in the Nomenclature Round Table recommended that the
feasibility of the project and resolution of these issues be carried
out as soon as possible by representatives of a wide range of interested
parties. Drs. Stephen R. Heller and Steve Stein (NIST) were asked to
recommend a list of individuals and groups that should be consulted
initially and to propose a framework for addressing the issues.
3. IUPAC has agreed to play a lead role in representing the international
chemistry communities in the development of Chemical Markup Language
(CML), which is an application of XML (Extensible Markup Language) with
special ability to handle chemical information. XML is a new standard
being adopted by web publishers worldwide. It is expected to replace
the current standard HTML in many applications over the next few years.