Standards in Chemical Information


Effective information exchange takes place when everyone uses the same tools. There are a number of ways this can happen, varying from careful planning over several years to the adoption of a de facto approach that everyone uses. When organisations try to develop informatics tools without the general knowledge and consent of the community great tensions usually result, and it is our intention to try facilitate progress with as little conflict as possible.

Communities are usually suspicious of organisations that 'go it alone' in developing informatics tools and this often results in competing systems developed under a veils of secrecy; there is a built-in disadvantage to those outside the developer's organisation. This is evidenced by the flame-wars that are common on many public newsgroups and discussion groups at present.

Chemistry has inherited a large number of legacy approaches to information and whilst these are useful for some subsets of the discipline, we feel strongly that the tools of the future will only come through public debate and cooperation. Also, however, we need a variety of ideas and approaches so it is valuable to see which ones 'evolve' as well as being planned. If a subcommunity finds a useful de facto standard, that may well be worthy of recognition as such; but it may also need careful tailoring so that it interfaces well with other areas. This can only come through public activity.

Many tools developed by single organisations in a competitive situation are not future-proof; i.e. they may not be interpretable in a few years' time and the information may be effectively lost. This is particularly likely for binary files, but may also happen when numbers or abbreviations are used. Examples of this are common, and it would be presumptuous to guess which products were still supported in the future.

Terms are often given different semantics or used with default units. It is therefore important to agree with the rest of the community how a term is to be interpreted, and ideally there should be algorithms to convert to related terms.


We propose that those developing informatics standards commit to the following guidelines:


Chemical/* MIME

A proposal for classifying and regulating the types of chemical document has been submitted to the IETF. A number of existing file types were proposed which have met with wide acceptance in the molecular community. Until the IETF or other body ratifies the proposal, the following guidelines for the use of MIME types are proposed:
Peter Murray-Rust
February 27, 1996.