Monday 23 October 2009

In most of the 100 years since Chemical Abstracts and a few other information services began life, events in the world of scientific and technical information moved slowly and incrementally. In the past 10 years, however, change has speeded up, mainly as a result of more cost effective computing power, and the power of networking. In this survey of the past, the present and the future of the industry, two members of the information community for the past 30 years analyse the main forces impacting the information world – users and producers -- and forecast some of the dramatic implications that will make the next 10 years see changes take place “in Internet time”.

Blogs are self indulgent, angst-ridden online diaries. Wikis are a free for all where anyone can post any rubbish. RSS is another technology that no-one uses and which is going nowhere. Wrong! Blogs are increasingly used as a means of informing colleagues, users and clients of new developments, product launches and events. They are even being used to record and document the progress of R&D projects and product development. And many industry gurus use blogs to comment on what is happening in their sector. Wikis, as well as being the technology behind many online encyclopaedias, are ideal for developing documentation and encouraging collaboration. RSS feeds are a superb way of keeping up with key events and providing SDI, whilst helping the user deal with the perennial problem of information overload.

This presentation demonstrates the key features of each of these technologies, how they can be harnessed by users and publishers alike, and why every information professional needs to understand how to use them effectively. Embrace them now, or be left behind.

More than 97 percent of all scientific and technical information is in digital storage now. In the health sciences, we are facing growing challenges which can be addressed with the judicious application of technology:

• The amount of digital information is doubling about every three years.
• Instantaneous global collaboration in clinical medicine will drive the need for high bandwidth applications.
• Medical science will not progress as rapidly without the aid of advanced Internet networks.
• Global collaboration in drug discovery and R&D will depend on the availability of secure, reliable, fast networks.

Ten years ago, 34 universities began an initiative which was designed to take digital communications to the next level; the project was called Internet2. This presentation discusses how the intersection of science and technology will drive forward solutions to some of the problems listed above, and will discuss applications of high bandwidth Internet2 networks in the following applications:

• Distributed computation
• Distributed learning
• Digital libraries
• Digital video
• Virtual laboratories
• Tele-immersion

With the introduction of Espacenet, the largest publicly available patent archive, in 1999, the era of internet-based intellectual property information was born. Subsequently, several patent offices began to expand their information platforms to other intellectual property publications. In 2003, some offices began to offer design databases electronically to the public as an additional -- or even the sole -- way of publication. However, the specific approach of each individual office made the design information retrieval process more difficult. Each design database has a different user interface, looks different, and the search masks are not standardised. In addition, commercial information providers did not offer a full coverage of designs, as they did in the patent or trademark area.

Therefore, for a larger company such as Henkel, it became more and more important to create a design information retrieval system which would allow the search for relevant designs of many offices with a single simple user interface, as well as the information provision for the internal workflow between Henkel's patent attorneys, technical community, and marketing. This was the starting point of the successful DesignFinder project, which will be described. From its origins as a pure programming project, the product DesignFinder has evolved towards a single source of information covering designs of several intellectual property offices and, for those interested, DesignFinder is now available in the marketplace.

The Siemens Corporate Information Research Centre (IRC) provides both technical and business information to Siemens employees worldwide. The following categories of services are offered:

• traditional research requests for individual clients
• alert services by means of which subscribers are kept up-to-date by email whenever some new piece of information is publicised related to an individual’s special interests. The contents offered comprise technical information, market and company news, public tenders, and more.
• reports on current technical and business topics where a 10 to 20 page summary is enriched by original literature
• customised consulting services for Siemens business units who wish to establish an information solution tailored to their special needs
• self-service information research by clients with access to databases licensed by IRC
• library services.

The information IRC offers is acquired externally from hosts, brokers, full-text and reference database providers, research institutes, financial and market analysts, and the Internet. In this presentation, examples for the services mentioned above will be given and the customer structure will be outlined. An idea will we given regarding the challenges of marketing these products and services in the company and it will be explained how these are being dealt with. Finally, the presentation looks at the way the Siemens Information Research Centre might evolve over the next few years.

Synthesis planning has always been a topic of interest in the field of chemical information, aiming to support the synthetic chemist in finding the optimal synthesis route to target molecules. This presentation discusses a new retrosynthetic approach, based on the automatic generation of transform libraries and verification of the results obtained in large reaction databases. The concept developed uses established search modes such as reaction substructure and role searching, enhanced by innovative algorithms such as reaction type and similarity searching. One of the key features of the approach is that reaction classification allows verification of the proposed retrosynthetic steps against databases containing chemical reactions reported in the literature. The classification algorithm categorises reactions automatically according to the chemical transformation they represent. This process provides a unique identifier (Reaction ClassCode) that allows organisation and linking of reaction databases in a chemically intelligent way. Name reaction filtering may also be applied to further refine the suggested synthetic pathways.

In addition to the time-honoured printed catalogues, many different electronic information sources have become available for the procurement of chemicals. Examples are Web catalogues of individual suppliers, specialised search engines such as Chmoogle, and well- established catalogue databases such as ACD (Available Chemicals Directory), ChemSources, or CHEMCATS. This manifold of sources is complicated due to a variety of different interfaces, providers, and database versions. We present an overview of important sources and the corresponding interfaces, their availability, and the meta information provided. Finally, search results are compared for some examples using major sources.

Not long ago, there used to be too many small and focused reaction databases for end-users/chemists. Many vendors offered these reaction databases in different platforms. In order to have a complete and comprehensive search done, end users/chemists had to have access to all the databases. Due to budget restriction and individual need, only a few organizations can afford to have all these resources. In the last five years, the electronic age has created an enormous increase in the production of a few large and comprehensive reaction databases. The introduction of client-server-based reaction databases access systems certainly attracted the greater number of end users/chemists.

The focus, contents, coverage period, abstracting guidelines, and sources of data are a few reasons why there are so many vendors out there with many different products on multiple platforms: Now a fair number of chemists have access to reaction databases through the following electronic resources: Scifinder (CAS), CASREACT, Beilstein, Synthetic Methodology [MDL Discovery Gate/ISIS- Reaction Browser, MDL)], Organic Reactions, Organic Synthesis, e-Encyclopedia of Reagents for Organic Synthesis (e-EROS) (Wiley Intersciences), Accelrys (MOS, BIOCATALYSTS), Science of Synthesis, Integrity Prous Science, Prous (PS) etc.

Many chemists have access to too many databases and they are overloaded with too much data. Some of these databases have redundant information. Now end users have one common question: show me the one-stop shop. Unfortunately, there is no one size fits all. If you are just looking for comprehensive reaction information, SCIFINDER may be the best resource. If you are looking for information on the synthetic point of view, then Beilstein is the best resource. It all depends on individual needs. Indeed the Scifinder and Beilstein databases are complementary to each other. Reaction searching is incomplete if conducted with only one reaction database. For novelty and prior art searches, one has to consult information professionals and explore all the resources available.
The present work will provide insight into the searches conducted on synthetic transformation, and author searches in specialised smaller, focused, and comprehensive reaction databases. The hit answers are compared and overall results indicate that indeed these reaction databases are complementary to each other.