In 2005, we started two, initially separate, projects. The first involved deployment of an instance of the Dspace 2 data repository system, which following its first release in 2002 had become reasonably mature software technology. This was chosen as our solution for a data curation project funded by a UK library initiative. Such repositories were starting to become a necessary part of the UK university national research assessment framework and were being used for managing research objects such as (p)reprints and PhD dissertations. The existing instance for this purpose at Imperial College was known as Spiral. Our focus was instead on the capture of primary research data in chemistry, on which the articles deposited into Spiral had been based. This project was called SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data). The initial targets included experimental data relating to NMR, IR and UV-vis spectroscopies, together with computational data describing molecules and their properties and reactions. We also realised we had to develop procedures for deriving metadata describing the essential properties of the deposited data, which would in turn allow the data to be Found by formulating suitable searches of the repository. The innovations included workflows designed to generate this metadata as automatically as possible and to identify crucial chemical metadata describing the molecular object the data related to. One example of this was to use a user-submitted molecular connection table (as a Molfile or ChemDraw file) to generate an InChI identifier as metadata and incorporating this into a workflow associated with each deposition using the OpenBabel toolkit. In thinking how we might produce similar workflows for computational chemistry outputs, we soon realised that this task could be combined with another aim of making access to centralised high-performance computing (HPC) resources as user-friendly as possible. Rather than expecting users of this resource to master the complex command-line instructions which HPC services then required, we chose to develop a bespoke web-based solution HPC portal to interface both with the batch control system of the HPC service and to the SPECTRa data repository. The portal would also serve to act as an electronic laboratory notebook (ELN) by preserving both the submitted input files and the generated output files for the user, allowing searches of the submissions made over time and providing an identifier for each computational experiment generated by submission to the data repository. The portal would also use defined workflows to generate suitable computational metadata for the repository. This coupling of three concepts, that of a portal to HPC resources, an ELN for managing day to day activity and a publication data repository for use in citing the resulting data was quite unusual at the time in the chemical sciences (Figure ). As the project developed, we realised that simply generating a locally unique identifier which would be used to identify experiments in both the portal ELN, and repository was very limiting. We decided to ensure that the identifier was what is now called "persistent" (a PID) by using the Handle registration authority 8 to issue a globally unique PID for each deposition. The Handle authority would also register some of the metadata captured using our automated workflows, thus enabling the entire system to move from a local to potentially a globally Findable resource. This particular design decision involving generating a PID has turned out to perhaps be the most far-sighted we made at the time.