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.

Guidelines

General

• All developers of informatics tools commit to these guidelines; there should be no reason to depart from them without warning and discussion.
• Organisations should be prepared, where appropriate, to enter the standards creation process in a constructive manner.
• Chemical information exchanged in the public arena should follow these guidelines.
• All documentation required to interpret the syntax and semantics of the information in a document should be publicly accessible.
• Documents should be validatable against this documentation.
• Where possible, developers should make code available for reading and writing documents in a given format.
• Where possible, distributors of information should use the chemical/* MIME approach described below.
• New technology opens new ways of managing information, some of which may challenge or undermine the guidelines here. All developers should try to anticipate this by raising such issues with the community, and not pre-empt the communal view by inappropriate use of technology.

Chemical/* MIME

• The number of types should be strictly limited. (Usually each type requires specific software to read it, thus placing a burden on readers).
• MIME types should not be used or developed as a means of gaining a market monopoly; it is required that the description of a document's format be made public and reading/writing software is encouraged.
• New versions of exisiting types must not be introduced without prior discusssion and acceptance. This includes clear versioning procedures and detailed documentation of revisions.
• New subtypes will be discouraged if there is already a subtype which is capable of carrying that information. chemical/* should not be seen as simply a means of authenticating current legacy systems.
• The use of chemical/* should not be used as a means of adding apparent authority to an organisation's project or system if this has not already been discussed. The use of chemical/* in the public arena in ways not sanctioned is deprecated.
• Developers are urged to use markup languages where possible (e.g. CIF, ASN.1, CML) and to define the semantics of use (e.g. through glossaries of terms). These definitions should be public, and if possible equivalences to other definitions should be given.