The SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data) project has investigated the practices of chemists in archiving and disseminating primary chemical data from academic research laboratories. To redress the loss of the large amount of data never archived or disseminated, we have developed software for data publication into departmental and institutional Open Access digital repositories (DSpace). Data adhering to standard formats in selected disciplines (crystallography, NMR, computational chemistry) is transformed to XML (CML, Chemical Markup Language) which provides added validation. Context-specific chemical metadata and persistent Handle identifiers are added to enable long-term data reuse. It was found essential to provide an embargo mechanism, and policies for operating this and other processes are presented.

The design and implementation of two interactive Internet-based applications for the storage, retrieval, and display of molecular structures, spectra, and physicochemical properties is described. The first, suitable for small-scale laboratory or teaching applications, uses a JavaScript-controlled structure to load data from discrete files located on a server or a CD-ROM into a local Web browser. The second, developed for scaling to larger commercial-sized applications, uses a Java-based Distributed Object Computing architecture to allow a local client applet to have persistent access to a remote object database, in which information for the different chemical classes has been stored. Both browser applications have a dynamically created page structure and use readily available Plugins and Java applets for the active display of three-dimensional molecular structures and their experimental spectra.

The SPECTRa-T project has developed text-mining tools to extract named chemical entities (NCEs), such as chemical names and terms, and chemical objects (COs), e.g., experimental spectral assignments and physical chemistry properties, from electronic theses (e-theses). Although NCEs were readily identified within the two major document formats studied, only the use of structured documents enabled identification of chemical objects and their association with the relevant chemical entity (e.g., systematic chemical name). A corpus of theses was analyzed and it is shown that a high degree of semantic information can be extracted from structured documents. This integrated information has been deposited in a persistent Resource Description Framework (RDF) triple-store that allows users to conduct semantic searches. The strength and weaknesses of several document formats are reviewed.