Supporting Preservation of
Research Data in the Chemical
Sciences.
Dr. Simon Coles
School of Chemistry, University of Southampton
2nd June 2009

Representation Information for
Crystallography Data
• Representation Information (RI), from the OAIS Model, is any information
required to render, process, interpret, use and understand data.
• Registry/repository for RI (RRoRI) by the DCC and the CASPAR Project
• Crystallography domain and the workflow of the NCS are examined to identify
significant RI
• RI networks relating to the CIF file format are formulated and ingested into
the RRoRI
• Use case scenario describes how the RI stored in RRoRI may be used in order
to gain access to the information content of a CIF instance by someone
unfamiliar with that file format.

Preservation Planning for
Crystallography Data
• Original plan was to apply a DRAMBORA assessement to
each of the repositories in the
federation as a means of raising awareness
of curation and preseravtion issues.
• Now covers the notion of trust and trustworthiness
with a brief look at several preservation planning
tools including: the DCC Curation Lifecycle Model; the OAIS
Reference Model; audit and certification instruments
(TRAC, NESTOR, DRAMBORA, Data Seal of Approval); PLATO
and PLATTER (from the PLANETS Project); and cost models
(PrestoSpace, LIFE2 projects).
• Raises curation and preservation issues that are likely to be
relevant in the context of a crystallography community and
the eCrystals federation.

Preservation Metadata for
Crystallography Data
• The original aim was to augment the eBank-
UK application profile with preservation
metadata specifically for crystallography data
• Superceded by the development of the
crystallography Data Commons initiative
• Proposed the following…

Resources
• Data Set/Collection,
• Raw Data,
• Derived Data,
• Result Data,
• Transient Data,
• Workflow?

Publication/Dissemination
Persistent Identifier
Preservation Policy/strategy
Rights management: binding intellectual property rights that may limit the ability to
preserve and disseminate the digital object over time e.g. use and reuse
Technical environment: describing the technical requirements needed to render and use
the digital object e.g. File format, software, instrumentation
Provenance: the custodial history of the object
Context: contextual information indicating how the object was created and under what
circumstances
Authenticity: validating that the digital object is in fact what purports to be, and has not
been altered in an undocumented way e.g. checksum

Management
• Embargo e.g. policy
• Representation Information: any information
required to render, process, use, reuse, interpret
and understand the object e.g. Specifications;
File formats; Software; Hardware; Semantics
• Preservation activity: actions taken to preserve
the digital object, and any consequences of these
actions that impact its look, feel, or functionality