The evolution of the graphical structure diagram as a means of communication of chemical structure information is traced from its origins through to the mid-20th century. The impact of developments in structural theory on the representation of structures is discussed. A study of how structures were represented in the 19th and early 20th centuries in the Journal of the Chemical Society and its predecessors, the Journal of the American Chemical Society and United States patents was made, making use of electronic journal and patent archives. The problems associated with representing structures graphically are discussed.
Joseph Priestley, discoverer of oxygen, lived in Nantwich, Cheshire, UK, from 1758 to 1761. In 2019, an exhibition featuring his life and achievements, and also celebrating the International Year of the Periodic Table, was developed by the Nantwich Museum. The historical research of Priestley’s life, development of the exhibition, and rationale behind the public-engagement events and activities are described. The integration of chemistry for all age groups throughout the exhibition and during events is discussed. Instructions for experiments and demonstrations are available as Supporting Information for this paper. The benefits of teamwork involving members with diverse subject expertise and the value of contributions from external organizations are emphasized. The exhibition successfully engaged museum visitors with 18th century local history, the story of Joseph Priestley, and chemistry concepts and experiments. Qualitative feedback from participants is presented along with the planned long-term legacy of the exhibition.
Due to the high costs of purchasing, supporting and training users of desktop chemical information systems, it is important to understand users' behavior in order that deficiencies in their search efficiency and effectiveness can be identified and addressed. CrossFire generates comprehensive log files that can be examined to determine the nature of search activity. At GSK (GlaxoSmithKline) a Log File Parser, CrossParse, has been developed in Visual Basic that enables analysis by individual user name, groups of users or the whole user population. Log files can be analyzed for occasions when specific structural features are built, specific types of search are done and how the results are manipulated. CrossParse produces output that can be saved and analyzed within Microsoft Excel. It also allows determination of numbers of active concurrent users on the CrossFire system. CrossParse has been used at GSK (ex-SmithKline Beecham sites) to examine the search behavior of medicinal and synthetic chemists. Additionally, it has been used by MIMAS (Manchester Information and Associated Services) to compare the search behavior of trained and untrained users in the higher education community and to identify any areas where improvements to training can be made. Use of CrossParse in both organizations has allowed identification of areas where users may have difficulties using CrossFire. This will provide valuable feedback to MDL Inc., the authors of the CrossFire application, and guide them in enhancing CrossFire.
Access to desk-top structure and reaction databases through applications such as Chemical Abstracts' SciFinder, MDL's Beilstein CrossFire, and ISIS Reaction Browser has led to changes in information seeking habits of research chemists, the impact of which has implications when database purchasing decisions are made. A semiquantitative assessment is proposed which takes into account key aspects of structure and reaction databases. Assessment criteria are identified which can be weighted according to an organization's information needs. Values are then assigned to criteria for each data source, after which a formula is applied which leads to an indication of the relative value of systems under consideration. The formula takes into account the cost of database products and also the incremental benefit of adding a new system to an existing collection. This work is presented as a generic approach to the evaluation of databases and is not limited in scope to only structure and reactions databases.
Structure connection tables, which are commonly used for the representation of chemical structures in electronic databases, are valuable for substances where specific valence bond structures are known or can be drawn. How-ever there are many classes of substances (for example alloys, catenanes, polymers, or salts) which cannot be fully represented by valence bond structures. There are also issues of definition (such as when a substance is a co-ordination compound, or hydrate, or salt), and of bonding types (resonance, donor complexes, π-complexes). Producers of chemical substance databases may address these issues in different ways and generally need to introduce concepts (for example multicomponent substances) with which chemical scientists may not be familiar. In addition to these aspects of database content, the searcher needs to understand the algorithms behind the structure search engines. For example, the SciFinder search engine has considerable in-built chemical intelligence at the initial search level and then has many tools to mine the data once obtained; the CrossFire search engine also employs several algorithms by default and allows further options to vary them.
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