Antony N. Davies ¹, Stephen R. Heller ², and John W. Jost ³

¹ISAS, Institut für Spektrochemie, Postfach 10 13 52, 44013 Dortmund, Germany
²NIST/SRD, Mail Stop 820/113, 100 Bureau Drive, Gaithersburg, MD 20899-2310 USA
³IUPAC Secretariat, PO Box 13757, Research Triangle Park, NC 27709-3757, USA

*Membership of the Working Party during the preparation of these guidelines (1997-1999) was as follows:
J.W. Jost (Chairman), A.N. Davies, S.R. Heller, H.V. Kehiaian, A.D. McNaught.

Antony N. Davies¹, Stephen R. Heller², and John W. Jost³

1. ABSTRACT

The rapid development of the Internet as a major communication tool between scientists has led to the need for a co-ordinated IUPAC presence. Many diverse groups have already initiated distribution of IUPAC related material via their Web sites. These guidelines will provide the structure on which the official IUPAC Internet site maintained through the Secretariat will be based and rules governing the interaction between this central site and various sites operated by other IUPAC bodies. Rules will also be published here for the operation of sites maintained by other bodies which contain IUPAC related information. The need for special care when making provisional recommendations widely available on the Internet will be emphasized.

2. INTRODUCTION

The meeting of the Committee on Printed and Electronic Publications, 24-25 August 1997 in Geneva recognised the need for a set of guidelines for IUPAC bodies wishing to extend their activities onto the Internet.

It was also clear that certain strategic decisions needed to be taken regarding the use and maintenance of the main IUPAC web site. The Internet provides an excellent tool for increasing the profile of the Union.

The main product of the Union is the publications and recommendations of the different commissions. It was felt that in order to maintain the high quality of information emanating from the Union urgent steps needed to be taken to ensure that the rapid introduction of the Internet into scientific life did not result in a lowering of the quality of information linked to the IUPAC name. By their nature the membership of Commissions changes regularly and a mechanism needed to be found to ensure all work invested into developing electronic information had a lifetime well beyond the limited tenure of particular individuals in the commissions.

A further concern was the lack of guidance for commission members on how to implement use of the World Wide Web to improve efficiency within the commissions.

3. WWW.IUPAC.ORG

4. Internet Homepage Design - Some Do’s and Don’ts

• Make sure you know exactly what information you wish to deliver, and how it will be delivered. If in doubt – ask.
• Keep the information content up-to-date. There is nothing worse than a web site full of links leading nowhere.
• Don’ put information onto the web site before it is complete. The use of such signs and phrases as ‘Web site under construction’ should be avoided If the page isn’t ready....don’t link to it!
• If you have to alter the structure of your Web site, ensure that all previously accessible http: addresses remain accessible....even if this requires extra messages such as "this document has been superseded please now refer to http://www.ournewdomain.country\new_file_structure.html."
• Although many commercial web sites have a substantial amount of graphical gimmickry as standard, this often distracts from the main aim of the web site and is often used to hide a lack of significant content. Ensure that the primary aim of the site – information delivery– is achieved before starting to‘pretty up’ the presentation.
• When you are preparing complex file structures kee the simplest naming rules (8 letters per filename plus extension), and use only lower case letters to avoid problems which occur when moving between operating systems. A typical example of the problems that can occur is when web pages designed on a PC to be mounted later on a UNIX based server.

5. Recommendation to use Chemical Multipurpose Internet Mail Extensions (MIME) on IUPAC Internet Web Sites.
   

A CPEP working party is finalising a publication defining MIME types for chemistry and these should be implemented wherever possible on IUPAC Internet Web Sites. A brief overview of the current status and a table of the data file extensions covered is given below but please refer to the web site at the following URL: http://www.ch.ic.ac.uk/chemime/ for the latest information.

Multipurpose Internet Mail Extensions

In order to identify different types of data the Internet Engineering Task Force (IETF) has approved protocols called Multipurpose Internet Mail Extensions (MIME). MIME types are used to identify content of files or parts of files on the internet. MIME types consist of a primary and sub-type. The primary type defines the general type of data in the file, while the sub-type defines the exact file format. Examples of primary file types include text, image, audio and video. A couple of examples of MIME types are video/quicktime for QuickTime movies and audio/x-wav for wave audio files.

Chemical MIME

A proposal to include common scientific file formats in chemistry as a primary MIME type Chemical has been pioneered by Henry Rzepa (rzepa@ic.ac.uk) of Imperial College, London, UK and his colleagues and adopted as a topic for a IUPAC working party. A draft table of some of the chemical MIME types is given in Table 1 below.

 

Table 1. Table of MIME Types

Primary/sub-type	Suggested qualifier(s)
chemical/x-cxf	cxf
chemical/x-mif	mif
chemical/x-pdb	pdb
chemical/x-cif	cif
chemical/x-mdl-molfile	mol
chemical/x-mdl-sdf	sdf
chemical/x-mdl-rdf	rdf
chemical/x-mdl-rxn	rxn
chemical/x-embl-dl-nucleotide	emb, embl
chemical/x-genbank	gen
chemical/x-ncbi-asn1	asn
chemical/x-gcg8-sequence	gcg
chemical/x-daylight-smiles	smi
chemical/x-rosdal	ros
chemical/x-macromodel-input	mmd, mmod
chemical/x-mopac-input	mop
chemical/x-gaussian-input	gau
chemical/x-jcamp-dx	dx, jdx
chemical/x-kinemage	kin

What this basically means is that an internet aware software should recognise a file called mydata.gau as a gaussian input file. And a file called myspectrum.dx should be recognized as a JCAMP-DX spectrum and treated as such. The ‘x-‘ refers to the MIME type as being experimental This will be dropped when adopted by the IETF.

6. Chemical Markup Language

It has been suggested that a short description of the Chemical Markup Language (CML) would also be appropriate here although it’s implementation on IUPAC internte sites cannot currently be recommended due to a lack of available software support. This is a developing field which may have relevance in the future for reporting chemistry on the internet and IUPAC bodies should be aware of it’s existence, especially in case of an yoverlap with current or future projects.

CML is an application of the extensible markup language (XML) being developed to contain chemical information within electronic documents. Currently work is concentrated on chemical structure information but IUPAC bodies should watch the web site at: http://www.xml-cml.org/ for developments. There is also a large amount of background information to this project available here.

Many large mainstream development projects on the Internet involve the use of XML owing to the need for and value in electronic commerce. It is therefore only a matter of time before XML, and it's chemical child, CML, will find widespread use see:http://www.xml.org/

7. Glossary