To be published in Trends in a Analytical Chemistry, 1995.

The Future of Electronic Journals in Chemistry

Henry S. Rzepa

Department of Chemistry, Imperial College, London, SW7 2AY

Although some 50,000 peer-reviewed technical and scientific journals are currently published in conventional printed form, in a market worth approximately $4 billion per annum, the future is widely thought to reside in electronic formats.[1] In the last five years or so, two different paradigms for electronic publishing have evolved. Some sections of the scientific community have come to rely extensively on the use of electronic mail, bulletin boards, electronic preprint mechanisms and other evanescent publications of sometimes variable quality. Traditional publishers of books and journals on the other hand have focused more on replicating their existing products in electronic form, with an estimated 150 science journals now available in "on-line" form.[1]

I would like to suggest that technology now offers a chance to re-evaluate the very foundations on which the dissemination of scientific chemical information is based, including the peer review mechanism itself and how the access to and archival of these new media will be managed. Some of these issues have already been discussed in mainstream chemistry publications.[2] Some recent models for electronic chemistry journals that have appeared in the last year are discussed in the present article, along with one scenario for how journals may evolve in the future.

Bulletin Board and Preprint Forums.

The best known example of a preprint publishing forum was introduced by Ginsparg in 1991[3]. This offers authors an opportunity to expose their latest results to public glare, prior to crystallising their arguments elswwhere in more conventional peer-reviewed printed journals. Mainstream chemistry has been represented on this forum since 1994 by Chemical Physics, but it has been largely avoided by other areas such as organic, inorganic or even computational chemistry. It also seems to be generally accepted that such preprints alone do not constitute formal publications which would "count" as promoting the career structures of their authors, principally because they are not regarded as having been through the traditional anonymous peer review process. A rather more grey area is in judging whether such publications are accepted as establishing a priority claim for their authors. One rather suspects that if a potentially Nobel prize-winning discovery is claimed by authors, they might not choose such a forum to announce it.

A rather different use for electronic mail discussion lists and on-line preprints has been the discussion of proposed international standards. Chemistry has a long tradition of standards bodies, exemplified by the IUPAC organisation. It became apparent to us that with the very rapid evolution of the use of the Internet for the dissemination of chemical information, that specific standards in this area would become essential. The body through which Internet standards are first discussed and ultimately ratified is the IETF, or Internet Engineering Task force. Proposed standards are first published electronically via the IETF, and then thoroughly discussed and refined by e-mail. If and when a consensus is reached, the final draft standards are then published electronically as so called "Standard-track RFCs", the final process involving formal ratification at physically convened IETF meetings. An example of such an attempt to propose and discuss a standard for labelling the content of data files for transmission on the Internet known as "chemical MIME" is currently in progress.[4] Not the least valuable aspect is that arranging international standards can be made into a low cost but nevertheless a widely discussed process. It remains to be seen whether the final process will require formal publication in a conventional chemistry journal before it becomes widely accepted by the community.

Parallel Printed and Electronic Chemistry Journals.

The major thrust from commercial publishers has been in the area of developing electronic parallels to printed journals. The established printed version clearly will have an associated reputation and readership, with a conventional peer review mechanism in place, and hence the final dual product should clearly qualify as an accepted scholarly publication in the eyes of most. Thus the text and more recently page images from American Chemical Society (CJACS) and the Royal Society of Chemistry (CJRSC) journals has been available on-line for some years now via STN, although often at a premium price borne by individual users rather than by libraries. The ACS journals also offer on-line supplementary information free of charge, although only as bit-mapped scanned images of the original deposited data. The journal Protein Science set a new standard by including vital structural information in a separate on-line form to allow readers to acquire protein molecular coordinates for local use by readers.

Table 1: URLs of Some Electronic Chemistry Journals and Publications
Project or JournalUniform Resource Locator
ACS Electronic Editions
RSC Publications
Red Sage
The CORE Project
The CLIC Project
Chem. Physics Reprints
Protein Science
J. Mol. Mod.
J. Comp. Aided Mol. Design
J. Biological Chemistry
Bull. Chem. Soc. Japan
Trends Anal. Chem.
Elec. Conf. Trends. Organic Chem.

The technical challenge of converting the graphical and tabular content of a printed journal to electronic form is substantial. Several major projects already under way (Table 1) include the Tulip consortium[5] with a focus on journals relating to materials science, the Red Sage library system[6] which has a focus on medicine and biology and the Core Project[7] involving the American Chemical Society. The intent with these particular projects is to preserve to the maximum extent the congruence between the printed and the electronic versions, adopting much sophisticated proprietary software technology to ensure that the on-screen version preserves the "page integrity", "readability" and "browsability" of the original printed form. These experiments also tacitly acknowledge the pre-eminence of the printed version of the journal, with availability of the electronic version often lagging some months behind the former. Smaller scale projects directly relating to chemistry are on-line versions of the Journal of Computer Aided Molecular Design, the Journal of Biological Chemistry, and the Bulletin of the Chemical Society of Japan which appear more or less concurrently with the printed versions, whilst offering essentially the same content if not the same appearance (Table 1) This article itself appears in both a printed version and a freely available on-line form, although this latter mode currently represents only a small proportion of the articles in the journal.

The requirement for page integrity, which is often promoted more by publishers and perhaps librarians than by authors, nevertheless raises some important and profound issues. I would like argue that the "page" should be regarded as a legacy from the days of using paper and does not represent a "future-proof" means of delivering information. The "page" does not necessarily always serve the very best interests of science and of chemistry in particular, and does nothing to extend the concept of a journal into something more akin to a piece of experimental apparatus, to be used alongside other laboratory equipment. To explore such concepts, one must look at journals that are uniquely electronic.

Purely Electronic Chemistry Journals

The journal of Molecular Modelling [8] was launched at the beginning of 1995 as a fully peer reviewed and scholarly publication which initially at least would exist exclusively in electronic form. Abstracts are available to anyone with appropriate on-line access, but the full version of each paper is offered to individual registered subscribers only, and permanent archival of the journal is envisaged on CD-ROM. Such two tier access mechanisms bring their own problems of integration into multi-user library, teaching and research environments and the difficulty of reaching a wide audience for the full paper versions. It is nevertheless a model that may see several more examples introduced during during 1995, if only because the cost recovery mechanism for the publisher is relatively easy to implement. Teaching and general student access for such types of journal remain a major problem.

If one accepts that paper can be subservient to electronic materials, i.e. that it may not be possible to "print" 100% of the content of an electronic journal, then a range of exciting and innovative possibilities open up. At its simplest, one can include dynamic materials such as video clips and audio, an approach being extensively investigated for electronic "multimedia" books and courseware. Such material is clearly oriented towards presenting the author's point of view, and does not always allow much interactivity by the reader. Of greater fundamental importance is the concept of linking supplemental materials into the written word or image which can be directly used (interacted with) and re-applied by the reader. In this category, I would include 3D molecular coordinates as an integral component of the journal, rather than being regarded merely as supplemental information available from a separate and often inconvenient source. With a simply mouse press, the reader can acquire for example a semantically correct and potentially rotatable image of a molecule. In turn, this data could be used to initiate a molecular modelling session, a database search or other "value added" component. These concepts were demonstrated in the recent on-line ECTOC conference,[9] part of the "CLIC Consortium" initiative to produce an electronic version of the Royal Society of Chemistry journal Chemical Communications.[10]

Other applications which have been demonstrated include live "mathematical notebooks" to allow symbolic equations to be instantly useable and if needed verified, spectroscopic data and interpretations, reaction search queries, and a diverse set of three dimensional models described in a new symbolism called virtual reality modelling language[11]. Not only can symbolic data be made available as part of the electronic journal, but access to remote network resources can be included, including on-line instrumentation and other shared resources. Up to date usage and access statistics for the article can be calculated on-the-fly, hyperglossaries of structured information [12] can be interrogated, and even wavefunctions could be supplied for user defined molecules. Such extensive integration of chemical resources into electronic journals will bring with it an urgent need to define standards for structuring and defining elements of chemical content within documents using descriptive markup languages such as SGML (Standard Generalised Markup Language) [13] to enable sensible indexing, searching and ultimately the long term archiving of such content. Once the semantic content is present in a properly structured manner, the problem of long term archival is no longer associated with questions such as "how long does the CD-ROM medium last" but of whether the content can be translated from the present to future generations of the languages used to encode the content. Such issues are amongst the greatest challenges facing electronic chemistry journals over the next decade.

Another important aspect of electronic journals is the degree to which "look-and-feel" can be incorporated. For example, Adobe Acrobat allows the author's and the publisher's style to dominate over what the reader might wish to impose. Formalisms such as HTML (Hypertext Markup Language), itself a particular implementation of SGML , allow an opposing point of view that much of the style should be imposed at the point of reading rather than of writing. Perhaps the real solution is that both should be enabled. Much progress is being made in defining international standard style-sheets[14] which could be downloaded as part of the so called header component of an HTML document. The reader could then choose which aspects of the original style, and which aspects of their own preferences, to impose upon the document. Of course, this brings with it new problems. If the style in which a document is presented influences the interpretation the reader makes of the content, then which is the definitive version? Nonetheless, such new aspects as variable style represent a radical departure from conventional journals, and it remains to be seen whether such flexibility helps or merely confuses the readers, and whether publishers are prepared to allow readers to redefine the carefully nurtured "look and feel" of their journals.

Beyond the Electronic Journal

It is becoming obvious that the e-journal may quite rapidly evolve into an information environment, within which entire experiments could be conducted if necessary. However, a very conspicuous omission from the above discussion is any reference to "collaboration". Research, teaching and experimentation is rarely conducted by individuals in isolation. Yet, the model of a journal described above is largely the "client-server" one, where an individual peruses the content held on one or more remote locations. The tools to enable collaborative working do exist. This includes not only techniques such as videoconferencing, but whiteboard areas for sharing images, text, and 3D models, audio channels, and most importantly for chemists, methods of probing and discussing 3D molecular models in a concurrent fashion. Such so called " molecular collaboratories" [15] are still very much in their infancy, but may yet prove to be the ultimate form toward which journals, conferences, talks and presentations and other forms of communication are ultimately heading.
Acknowledgements: I thank Omer Casher, Jonathan Goodman, Christopher Leach, Peter Murray-Rust and Benjamin Whitaker for numerous valuable discussions and contributions to the various projects outlined above.

References and Hypertext links

  1. J. O'C. Hamilton and H. Dawley, Business Week, 1995, June 26, p44.
  2. S. Heller, Tr. Analyt. Chem., 1995, in press; H. S. Rzepa, B. J. Whitaker and M. J. Winter, J. Chem. Soc., Chem. Commun., 1994, 1907 and also as; O. Casher, G. Chandramohan, M. Hargreaves, C. Leach, P. Murray-Rust, R. Sayle, H. S. Rzepa and B. J. Whitaker, J. Chem. Soc., Perkin Trans 2, 1995, 7 and also as
  3. P. Ginsparg; See also P. Ginsparg, Physics Today, 1992, 45, 13. For the site of Chemical Physics, see
  4. H. S. Rzepa, P. Nurray-Rust and B. J. Whitaker,
  5. The Elsevier University Licensing Project;
  6. The Red-Sage Electronic Library Project;
  7. S. Weibel, E. Miller and J. Godby, The Core Project;
  8. Journal of Molecular Modelling (ed T. Clark);
  9. Electronic Conference on Trends in Organic Chemistry (ed. H. S. Rzepa and J. M. Goodman);
  10. The CLIC Project;
  11. O. Casher and H. S. Rzepa;
  12. P. Murray-Rust and A. Mills (editors), Principles of Protein Structure: An On-line Course,; C. Leach and H. S. Rzepa;
  13. C. Goldfarb, The SGML Handbook (ISO 8879), OUP, 1990. See
  14. H. W Lie;
  15. O. Casher and H. S. Rzepa, J. Mol. Graphics, 1995, in press.