Nanoinformatics:NanoinformaticsCommunity

The Nanoinformatics Community

An Integrative View of Nanotechnology

The nanotechnology community is diverse. Nanotechnology is an inherently integrative field, useful across many commercial sectors and rooted in multiple fields of science and engineering. Real-world applications of nanotechnology have the potential to revolutionize the medical and pharmaceutical industries, address critical issues in the energy and utilities sector, create materials and devices with new functionalities, improve food, paper, electronics and textile products, and make important contributions to national security and defense.

Nanotechnology draws participants from disciplines ranging from materials science, chemistry, and physics to biology, engineering, and environmental health and safety. It is a field that relies heavily on experimentation, computation, simulation, and networked communication. Yet it is also a field where, despite large amounts of data being generated for research in academic and industry laboratories, there is a lack of reliable, discoverable data that is standardized, verified, and capable of being shared effectively.

This deficiency can be addressed through coordinated development of nanoinformatics tools and methods, allowing community members to validate and leverage data produced by others in ongoing nanotechnology R&D programs. Leveraged, validated data can guide the design of new products, the integration of nanotechnology into large-scale manufacturing, and the analysis of environmental, health, and safety impacts of engineered nanomaterials. One aspect of this strategy for analyzing available information is to provide the highest quality information and data to all stakeholders, including government regulators, industry, and the public. Impacts will include enhanced public understanding and greater success in commercialization. As such, this dimension of nanoinformatics address one of the key goals set forth by the NNI—supporting the responsible development of nanotechnology. To facilitate this goal, effective and open channels of communication between relevant stakeholders must be established.

In the March 2010 assessment of the NNI, the Presidential Council of Advisors on Science and Technology (PCAST) provided one key recommendation impacting nanoinformatics: “Support wide distribution and availability of new non-proprietary information about the properties of nanomaterials.” A long term nanoinformatics roadmap must address the challenge of developing mechanisms that allow broad access to EHS-relevant data by state and local regulatory and enforcement agencies as well as the public, while understanding and respecting issues associated with confidential business information that may impact industry. Mechanisms must also be developed for rapidly disseminating information generated within the federal and state governments and agencies. To identify and address nanotechnology EHS issues in a timely manner, the period between information gathering, stakeholder input, and information dissemination must be shortened significantly. To address these aspects of information aggregation and sharing, new approaches to database development, analysis, and accessibility must be explored and established. The tools and expertise from the field of information science, which has been actively addressing the issues of data management across domains, will be a helpful guide as nanoinformatics progresses.

Grassroots

A number of nanoinformatics projects are already underway, and have begun to collect, curate, disseminate, and analyze nanotechnology information. These efforts are supported through a variety of federal, state, and industrial sources. For example, there are ongoing efforts to collect and provide access to difficult-to-obtain information on nanomaterial properties and safe handling data, such as the Nanoparticle Information Library, the Nanomaterial – Biological Interactions Database, the ICON GoodNano Guide, and the Nanomaterials Registry. InterNano provides information important to the nanomanufacturing community, including process techniques, reports, and taxonomy of terms. The NanoHUB curates computational tools for data analysis, simulation, and education. In addition, there are a handful of cross-institutional efforts to harmonize nanomaterials data and facilitate the interoperability of data projects, such as the caBIG Nanotechnology Working Group, or to establish standard terminology metadata within a major domain cluster, such as the Nano Particle Ontology for nanotechnology cancer research.

These existing initiatives have developed independently or ad hoc within specific communities of practice, including for example EHS, cancer research, modeling and simulation, and manufacturing. These initiatives emanate from multiple institutions and operate on varying levels of financial and administrative support. While coordination and cross-fertilization among these projects would mitigate redundancy and build on their complementarity, there has been no overarching plan to coordinate these diverse efforts to date. There has been no organized effort to project realistic, community-wide goals for a functional nanotechnology informatics infrastructure that would benefit the nanotechnology community at large, nor is there dedicated funding or agency support for such a comprehensive approach.

Synopsis of Current Projects

Despite the lack of formal coordination, the nascent efforts in nanoinformatics are making considerable progress independently and have begun the process of reaching out to one another for collaborative advancement. The organizations and projects listed below represent the notable nanoinformatics efforts to date; all have come into being in the last decade.

• Host: Network for Computational Nanotechnology
• Domain: Simulation, Education
• Established: 2002
• Funded by: NSF
• URL: http://www.nanohub.org

Established in 2002 by the National Science Foundation, the Network for Computational Nanotechnology (NCN) has a mission to create a national resource for theory, modeling and simulation in nanotechnology, to connect users in research, education, design and manufacturing. That mission is embodied in their web site at nanoHUB.org, which serves more than 140,000 users each year.

• Host: Iowa State University
• Domain: Materials, Combinatorial Science
• Established: 2002
• Funded by: NSF, DARPA, Department of Homeland Security, Army Research Office, Office of Naval Research
• URL: http://cosmic.mse.iastate.edu/

CoSMIC is an international collaborative research program focused on data driven discovery in materials science. Its central research theme is to develop new computational and experimental ways of accelerated mechanistic based discovery and design of materials using informatics methods. The nanoinformatics aspect of the program explores how informatics can be used to elucidate nanoscale mechanisms in materials, develop a rational design strategy for new nanomaterials and enhance the quantitative analysis of spectral and imaging data at the nanoscale. Applications of the research include, discovering new nanocluster chemistries of materials, extracting pico-scale information from high resolution imaging and other characterization techniques and integrating nanomaterial data curation with informatics.

The Nano EHS Virtual Journal;

• Host: International Council for Nanotechnology (ICON)
• Domain: Environmental Health and Safety
• Established: 2004; 2009
• Funded by: NSF
• URL: http://icon.rice.edu/

International Council on Nanotechnology is a multi-stakeholder organization established in 2004 at Rice University through the Center for Biological and Environmental Nanotechnology. ICON’s goal is to develop and communicate information regarding the potential environmental and health risks of nanomaterials to decision makers in industry, government, academia, and civil society. ICON’s free resources include a comprehensive news service, the NanoEHS Virtual Journal—a repository of citations of published research on nanomaterial health, environmental and occupational impacts (http://icon.rice.edu/virtualjournal.cfm)—and the more recent GoodNano Guide, an online, community-based resource for collecting and sharing information and good practices for safe and responsible handling of nanomaterials. (http://goodnanoguide.org)

• Host: Oregon State University and NIOSH
• Domain: Occupational Health
• Established: 2004
• Funded by: NIOSH
• URL: http://nanoparticlelibrary.net

The Nanoparticle Information Library (NIL) was also established in 2004 as part of the NIOSH Nanotechnology Research Program (www.cdc.gov/niosh/topics/nanotech). The NIL is a searchable database of nanomaterials property information and associated health and safety information designed to help occupational health professionals, industrial users, worker groups, and researchers organize and share information on nanomaterials. The NIL provides real-life examples of nanomaterials and their associated origins, properties, and applications and can be used to support the development of a number of needed environmental health and safety tools, training aides, guidelines and standards. In addition, the NIOSH Field Teams conduct visits to nanomaterial producers and users to characterize exposures, evaluate controls, and develop best practices.

; caNanoLab; caBIG Nanotechnology Working Group

• Host: National Cancer Institute
• Domain: Cancer Research, Nanomedicine
• Established: 2005; 2009
• Funded by: NIH
• URL: https://cananolab.nci.nih.gov/

The Nanotechnology Characterization Laboratory (NCL) was established in 2005 to conduct and standardize the characterization of nanomaterials intended for cancer therapeutics (http://ncl.cancer.gov/). The NCL's charter is to serve as a national characterization facility for nanomaterials submitted from academia, industry, and other government laboratories. Among the NCL's objectives is the goal of establishing and standardizing analytical cascade for nanomaterial characterization for use by multiple stakeholders.

caNanoLab is an information portal to facilitate data sharing and standards development within the cancer research community. It builds upon the National Cancer Institute’s cancer BioInformatics Grid (caBIG), an established component of the infrastructure supporting cancer research and translation to the clinic (https://cabig.nci.nih.gov/). caNanoLab has been developed in collaboration with the NCI Center for Biomedical Informatics and Information Technology, the NCL, and the NCI Cancer Centers of Nanotechnology Excellence.

In addition, the National Cancer Institute (NCI) Cancer Biomedical Informatics Grid (caBIG®) established a Nanotechnology Working Group in 2009 for researchers with a specific interest in informatics and computational approaches to nanotechnology, with a particular emphasis on nanomedicine. The goal of this working group is to demonstrate the scientific potential of federating nanotechnology databases through pilot projects aimed at integrated semantic search and retrieval of nanomedicine and nanotoxicology data sets that are applicable across nanoscience. The caBIG® Nanotechnology Working Group (caBIG® Nano WG) comprises over 20 active participants from academia, government and industry with diverse interests.

WINGS

• Host: Luna Innovations
• Domain: Environmental Health and Safety, Occupational Health
• Established: 2007
• Funded by: US Air Force
• URL: unavailable

WINGS, Web Interface Nanotechnology Guidance System, is an Air Force-funded, centralized online resource for nanotech ESOH information from trusted sources, organized into a searchable database and information network. WINGS uses present guidance framework based on industry- and academia-forged nanotechnology EHS frameworks developed at Luna and UDRI. WINGS is primarily a method by which the Air Force personnel can obtain the latest and most accurate information on nanotechnology ESOH information, but it also facilitates information sharing among branches of the military and other government agencies, academic institutions, and so forth, for nanotechnology ESOH information.

• Host: National Nanomanufacturing Network
• Domain: Nanomanufacturing
• Established: 2008
• Funded by: NSF
• URL: http://www.internano.org

The National Nanomanufacturing Network, established through the Center for Hierarchical Manufacturing, launched its information service, InterNano, in 2008. InterNano supports the information needs of the nanomanufacturing community by bringing together resources about the advances in processes, applications, devices, metrology, and materials that will facilitate the commercial development and/or marketable application of nanotechnology. InterNano includes custom nanomanufacturing process and organization databases and utilizes a unique taxonomy to enhance information discoverability.

• Host: Universidad Politécnica de Madrid
• Domain: Biomedical Informatics, Nanomedicine
• Established: 2008
• Funded by: European Commission
• URL: http://www.action-grid.eu/

ACTION-Grid is a European Commission-funded support action, coordinated by the Universidad Politécnica de Madrid (Spain). Since June 2008, this initiative has aimed to establish links between Biomedical Informatics, Grid computing and the novel field of Nanoinformatics. In this regard, it has been the first initiative in this area at the European level, introducing the nano or atomic dimension into the Virtual Physiological Human framework by supporting the establishment of the basis and foundations for nanoinformatics. It is also aimed at expanding international cooperation in the field. Partners and experts from Europe, the Western Balkans, Africa, Latin America and the USA participated in the project, preparing a White Paper suggesting a Roadmap with recommendations and priorities for Nanoinformatics.

ACTION-Grid finished on May 2010, but members of the project are still addressing scientific and engineering issues related to Nanoinformatics, such as: data and knowledge bases of nanoparticles and biological interactions; creation of nano-ontologies; research on interoperability and integration; data mining from large databases; representations and models for nanoparticles; and connection of databases of toxic effects with computerized medical records.

Nanomaterial Biological Interactions Knowledgebase

• Host: Oregon State University
• Domain: Biology, Environmental Health and Safety
• Established: 2009
• Funded by: ONAMI, NSF, NIH, EPA, AFRL
• URL: http://nbi.oregonstate.edu/

The Nanomaterial-Biological Interactions Knowledgebase is intended to offer industry, academia and regulatory agencies a mechanism to rationally inquire for unbiased interpretation of nanomaterial exposure effects in biological systems. The unique physicochemical properties of nanomaterials and the inherent complexity of biological systems dictate the immediate need for such an expert system for conceptualizing, analyzing, and visualizing data on fundamental nanomaterial-biological interactions. NBI was designed to enhance dissemination of critical data and information on nanomaterial hazards to industry, academia, regulatory agencies and the general public. This expert system is being further developed to predict the toxic potential of unsynthesized nanomaterials, provide the computational and analytic tools to suggest material design or redesign that may minimize hazard, and propose experimental platforms/methods most predictive of nanomaterial-biological interactions. Features of the NBI knowledgebase will allow for unbiased interpretations of nanoparticle-biological interactions, discovery of unique structural characteristics that govern nanomaterial-biology interactions, and determination of critical data required to predict effects from nanomaterial exposure.

Nanomaterial Registry

• Host: Research Triangle Institute, International
• Domain: Nanomaterials
• Established: 2010
• Funded by: NIBIB, NIEHS, NCI
• URL: pending

The Nanomaterial Registry is a recently-awarded project to establish an authoritative web-based nanomaterial registry that will contain and make available curated information on the biological and environmental interactions of well-characterized nanomaterials; that will be interoperable with existing resources; and that will employ a web-based portal to support efficient data searching, querying, and reporting.

Convergence

By year-end 2010, these pioneering nanoinformatics initiatives have generated a critical mass of data, tools, and expertise through their unique projects. Cooperative development now seems obvious. Coordinating efforts even at the most fundamental level is a necessary progression for the work already completed and will facilitate work to come. Such coordination will be of service to the entire spectrum of nanotechnology research and development efforts.

Also by year end 2010, there has been well-documented concern within the scholarly community at large over the stewardship of federally funded research data. The importance of managing, maintaining, and accessing data is seen not only as a mechanism to expedite the scientific process but also as an expectation for the ethical conduct of research, and it is rapidly becoming mandatory practice for many funding agencies. The National Science Foundation, to provide one recent example, now requires all grant proposals to include a two-page data management plan. Scholarly organizations, such as SPARC (Scholarly Publishing and Academic Resources Coalition) and the Association of Research Libraries, have been integrating resources on data management into their corpus to aid those who provide direct support to researchers in the field.

Further, the President’s Council of Advisors on Science and Technology (PCAST) issued a report in December 2010 on the importance of ongoing federal investment in Networking and Information Technology (NIT). Among other things, the report calls for NIT investments in support of national priorities, specifically energy and transportation, sensors, and high-performance computing—all areas where nanotechnology can be effectively applied. Further, the report calls for coordination and support for effective cyberinfrastructure that will support new research areas and paradigms.

Additionally, trade publications are covering the topic of informatics and data management with increasing frequency. A recent article published by IndustryWeek illustrates the importance of integrated, secure data management practices as drivers of innovation for industry. “In a climate where time-to-market timelines are continually shrinking, the research and innovation side of the house must be more closely aligned with the development and manufacturing side. This where an end-to-end web services-based foundation for information sharing and collaboration comes into play….Organizations need to be able to easily access and integrate critical data across the entire product design and development pipeline so that issues such as environmental fate and safety can be factored into the product lifecycle from day one.” Insofar as nanoinformatics efforts are directed toward expediting nanotechnology research and development and pushing information as well as products into the public arena, it is as much a concern for industry as it is for academic and governmental interests.

It bodes well for the future of nanotechnology R&D that the community’s initial efforts are beginning to mature just as these national trends toward large-scale infrastructure and systematic curation come to the fore. Major nanotechnology research and development programs are entering their critical second decade at a time when enhanced use of valid and meaningful data is increasingly recognized as an essential contributor to American competitiveness in scientific innovation. Now is an ideal time to identify and coordinate complementary efforts at the intersection of nanotechnology and informatics, with the common goals of accelerating progress in nanotechnology research and facilitating rapid discovery and innovation.

Footnotes

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