In order to exploit the vast body of currently inaccessible chemical information held in Electronic Laboratory Notebooks (ELNs) it is necessary not only to make it available but also to develop protocols for discovery, access and ultimately automatic processing. The ability to draw on the body of accumulated chemical knowledge in order to predict or optimize the outcome of reactions is a key aspect of the Lab of the Future theme. Accordingly we drew up a working group comprising informaticians, software developers and stakeholders from industry and academia to develop protocols and mechanisms to access and process ELN records. The group proposes a tiered metadata system of knowledge, information and processing where each in turn addresses a) discovery, indexing and citation b) context and access to additional information and c) content access and manipulation.
The first output of the group is a compact set of metadata terms, called the elnItemManifest, which caters for the knowledge layer of this model. The elnItemManifest has been encoded as an XML schema. An example derived from an actual ELN record is also provided and documentation to support exporting a record according to this scheme from the LabTrove software is available here. This rationale and outputs of this work is fully described, along with some example use cases, in a recently published article in J. Cheminformatics [doi:10.1186/1758-2946-5-520].
