implemented in ICAT (https://www.esrf.eu/ ICAT), an open-source metadata management system designed for large facilities and provided by PaNdata (consortium of all photon and neutron sources in Europe, dedicated to sharing good practices of data management). ICAT enables the collection, storage and searching of generic metadata of experiments along with corresponding raw data, therefore enabling their reuse at a later stage. Since beamline data and metadata are stored in ICAT, implementing the sample tracking module in ICAT paves the way for user-friendly features linking users samples, experiments and data.
ICAT at the ESRF has been extended with a component to allow users to create parcels and shipments linked to an experiment session, and to declare the samples and equipment that will be sent or brought to the ESRF in these parcels and shipments. Significant preparation work and ESRF User Portal developments were needed as a prerequisite to the implementation of sample tracking in ICAT. Notions of shipment , parcel , item and address have been created. Each shipment and parcel of the sample tracking system has a unique identifier linking it to the proposal and experiment session that it relates to. The shipment entity groups all the parcels that will be sent to the ESRF for the same experiment session. Each parcel within the shipment may contain one or more items, and items are defined as a sample , other or a group of items.
The ICAT sample tracking system is directly accessible from the ESRF Data Portal, a central hub where users can interact with samples, shipments, parcels, datasets and the electronic logbook in the same application. The Data Portal is synchronised every 30 minutes with the ESRF User Portal (SMIS), the ESRF s main user and proposal database, to obtain information on proposals, samples declared and experiment sessions. The user has to 1) create the shipment and register the postal addresses; 2) create the parcel, specifying the storage conditions; 3) register the items that are contained in the parcel, indicating if the parcel contains dangerous goods, and 4) mark the parcel as ready.
Once ready, safety approval for the parcel is required. The safety evaluation is based on the full contents of the parcel (including ancillary equipment and tools) and on whether the user team will be onsite to handle and manipulate their samples. Once approved, a label with a QR code is produced within ICAT. The user must print out this label and affix it to the sample packaging. The QR code is scanned (using a standard smartphone app or dedicated barcode reader) on arrival at the ESRF Stores and each time the parcel is moved to a new place or the status is changed (beamline, stores, destroyed, sent back to user). Notifications are sent to the users and to the relevant ESRF personnel at each stage. These workflows are summarised in Figure 155.
Fig. 155: Workflow for creation, validation and sending of samples in parcels and shipments to the ESRF.