Electronic Publishing begins with an electronic Lab

Electronic Publishing [see also a discussion about the subject in the WWW, especially the new article in Chemical in Engeneering News!] begins with an electronic Lab-Journal

While it is common for chemists working in industry, that they either use electronic lab-journals or have other means of registering their reactions and products in company databases, academic labs rarely use these systems at the present time. In addition, existing software, e.g. MDL’s ISIS/LabJournal or CHEMEXPER is targeted towards the industrial environment.

The advantages of keeping electronic lab-journals are obvious for

Building in-house structure-databases of substances and reactions
Being able to find products and similar reactions: even with relative small numbers of reactions performed in a group it is a typical situation, that information is hard to find in hand-written labjournals, reports or card index files
Any information that is in a computer readable file can be easily bublished electronically

We are beginning to experiment with electronic lab-journals for our research and the publication of this article should serve as an entry point for the smooth change towards a work flow that starts with an electronic lab-journal and ends with electronic publication.

In an ideal scenario for electronic publishing, it should be possible to prepare the experimental part of a publication via an export function of a appropiate database program. The advantages and features of such an approach include the following:

Substances are published as connection tables (e.g. mol-files) thus eliminating the manual registration of structures for abstracting and indexing
Nomenclature becomes almost oblivious and can be generated automatically – if needed - from the structure via programs like AutoNom from Beilstein or IUPAC or CAS name generation from ACD.
Analytical data can be incorporated easily: full electronic publishing would allow to store more original information (e.g. the FT-file of an NMR or IR) in addition to the interpretation. This could be important, as future developments of interpretive software could use such data for the verification or correction of structural interpretations.
References can be incorporated from reference databases like Reference Manager or ProCite without retyping.

First Experiences with MDL’s ISIS/LabJournal

MDL’s ISIS/LabJournal comprises four ISIS databases that are interconnected with a PL-program. The database structure of the reaction database that is used for most of the data input is given in Fig. ?? and reflects the needs of the data associated with preparative work in an industrial environment, but most of these fields are also relevant in academia. The forms however could be optimized for the individual needs. The following examples show the various forms that are used for the registration process.