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Executive Summary

Nanoinformatics encompasses the acquisition of information relevant to nanotechnology and the development of tools for using that information efficiently. The Nanoinformatics 2020 Roadmap is the first broad-based community effort to articulate the comprehensive needs and goals in nanoinformatics. It is based in part on Nanoinformatics 2010: A Collaborative Roadmapping Workshop, a meeting organized by experts from the community of practice and held November 3-5, 2010. This effort responds to the call for roadmaps in the National Nanotechnology Initiative Strategic Plan.

The Nanoinformatics Roadmap is steered by a coalition of nanotechnology and informatics practitioners who foresee significant benefits emerging from strategic multidisciplinary efforts in nanoinformatics. The Roadmap serves to inform the broader nanotechnology community of the significant value informatics can add to ongoing research and development efforts. It identifies key priorities and new opportunities. It is also intended to stimulate contributions from experts in either nanotechnology or informatics regarding possibilities not foreseen by the initial members of the community of practice.

Nanoinformatics has the potential to introduce transformative new approaches to scientific discovery, fundamental research, product innovation, sustainable manufacturing, and safety to people and the environment. Nanotechnology is widely viewed as a broad-impact technology which can contribute to improved products and manufacturing processes across diverse sectors of commerce including healthcare; water and energy; transportation; defense and security; environmental remediation and environmentally friendly manufacturing; and food safety, production, and packaging. With such broad applicability comes an obligation to conform with regulatory and trade regimens, and to satisfy the expectations of heightened public scrutiny. The community’s ability to meet these obligations and realize the enormous potential impact of nanotechnology depends on the acquisition, processing, and sharing of vast amounts of data. It should not be limited by a lack of suitable nanoinformatics tools; scattered, poorly organized, and uncoordinated data repositories; or barriers to data interoperability and resource pooling. An overarching nanoinformatics strategy can avoid these pitfalls by supporting coordinated nanoinformatics practices that accelerate progress in nanotechnology research, development, and manufacturing. It can support environmental, health, and safety activities (EHS) and make ongoing projects throughout the nanotechnology R&D enterprise more efficient and cost effective.

The Nanoinformatics 2020 Roadmap identifies the current stakeholders, projects, needs, capabilities, and connections that will define a successful nanoinformatics enterprise, and outlines plans for developing them. The implementation plans in the Roadmap incorporate a decade-long vision and pathway, providing a realistic timeframe to establish an effective system of nanoinformatics data, tools, and infrastructure. Such a program will enable the community to improve and “travel” on the road to understanding, development, and beneficial application of nanotechnology.

Representatives of nanoinformatics efforts occurring prior to Nanoinformatics 2010 were vital participants at the workshop. This Roadmap builds on their foundational activities. These include several nanoinformatics projects that emerged within distinct domains of nanotechnology R&D, as well as collaborative, cross-institution, and cross-sector initiatives that developed within the last five years. These pioneering experiences provided a concrete basis for exploring the drivers for and barriers to a stronger, more effective system of nanoinformatics. The discussion, identification, and articulation of key concepts for such a system were arranged around three main themes:

  • data collection and curation;
  • tools for innovation, analysis and simulations; and
  • data accessibility and information sharing.

The workshop participants were able to develop a broader understanding of the gaps that exist in nanoinformatics within the three main workshop themes. They also identified several cross-cutting issues which transcend the original thematic architecture and must be addressed before significant, community-wide adoption of best practices can be achieved:

  • Nanoinformatics is emerging as a vital part of the research and development toolkit;
  • Coordination and incentive are essential for successful nanoinformatics;
  • Standards for data documentation are critical; and
  • Successful informatics is a techno-social issue.

The need for focused efforts to address these issues is a central finding of the workshop, and is discussed in more detail in the section “Cross-Cutting Issues for Nanoinformatics”. The principal outcome of the workshop is this Roadmap. It is intended to become a living document, collectively steered by the nanotechnology community and open to additional input from existing or new community members. It strives to:

  • Articulate the expected outcomes and impacts of a coordinated nanoinformatics effort;
  • Address the drivers for and problems facing nanoinformatics research (such as the diversity of nanomaterials property data, gaps within that data, and differing needs and practices regarding data provenance, source citation, and confidentiality)
  • Identify the technological dimensions of nanoinformatics, as well as the scholarly communication practices and information standards that are required for a nanoinformatics infrastructure to be efficient and to have a broad impact; and
  • Provide a blueprint and serve as a benchmark for community-wide action.

Additionally, the Roadmap identifies short-term actions proposed by the 2010 workshop participants as building blocks for the robust system of nanoinformatics they envision. Specifically, it proposes seven pilot projects addressing objectives articulated at the workshop in the areas of community engagement, metadata and standards, and tool development:

  • Nanomaterials data consortium;
  • Nanomaterials data gaps workshops;
  • Meta-ontology;
  • Minimum information recommendations;
  • Metacrawler;
  • Nano structure-activity relationship education and dissemination; and
  • Simulation challenge.

These fast-moving pilots—to be conducted in one to five years—are designed to offer catalytic solutions to technical and cultural barriers of practice; to execute proof-of-concept projects that will inform more systematic development of tools and standards; and to nurture the spirit of collaboration and cooperation that is evident among the nanoinformatics community of experts. Pilot projects will leverage already-funded cooperative activities to the maximum extent possible. Where no suitable activities are currently underway, new resources will be needed to support pilot activity.

The pilot projects represent a community-driven contribution towards the Nanoinformatics Roadmap goals of stimulating coordinated informatics activities and advocating for the integration of nanoinformatics into routine workflows across research environments. The development and widespread adoption of advanced nanoinformatics capabilities that accelerate responsible research, development, and deployment of nanotechnology–driven by the expertise and momentum of the R&D community and enabled by the agencies that support it—is the ultimate goal of the Nanoinformatics 2020 Roadmap.

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