National Institute of Standards and Technology

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National Institute of Standards and TechnologyNational Institute of Standards and Technology

NIST Assets Include: 3,000 employees 1,600 guest researchers $760 million annual budget

NIST Laboratories -- National measurement standards - $400 million budget

Advanced Technology Program -- $570 million current R&D partnerships with industry

Manufacturing Extension Partnership -- 400 centers nationwide to help small manufacturers

Baldrige National Quality Award

NIST … NIST … is an agency in the Technology Administration of the US Department of Commerce.

2NIST LaboratoriesNIST Laboratories

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CSTL/NIST GoalsCSTL/NIST Goals

Measurement Standards Establish CSTL as the pinnacle of the national traceability and international comparability structure for measurements in chemistry, chemical engineering and biotechnology, and provide the fundamental basis of the nation’s measurement system

Chemical and Process InformationAssure that U.S. industry has access to accurate and reliable data and predictive models to determine the chemical and physical properties of materials and processes

Measurement ScienceAnticipate and address next generation measurement needs of the nation, by performing cutting-edge research

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• Explosive growth in the need for reliable physical, chemical, biochemical, and materials property data to support process and product optimization and discovery.

• combinatorial methods • high throughput experimentation• doubling of the volume of published thermodynamic data in the

last 10 yrs

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Growth in monthly use Chemistry WebBook

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Information & Knowledge ManagementInformation & Knowledge Management

Knowledge

Knowledge Development

Information

Information Synthesis

Data Collection

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““...critically evaluated data on well-characterized ...critically evaluated data on well-characterized substances...”substances...”

• Reliable Data• suitably documented• established uncertainty

– first step in the creation of information– core of NIST mission

Standard Reference Data Act

Reliable Data Information

7• Trustworthy information “on-demand”:

– data collection• autonomous input at publication• federation of data archives world-wide

– data management• metadata, uncertainty, provenance

– data mining– data evaluation – best value, “self-improving” archives

• expert systems• comprehensive archives• non-linear, multi-variate, constrained, statistical optimization• self-consistent, reflexive annotation of uncertainty

– “virtual measurements”• first principles computations

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PrIMe – Process Informatics in a PrIMe – Process Informatics in a Community Collaboration for the Community Collaboration for the

Development of Combustion ModelsDevelopment of Combustion Models

• Needs– reliable hardware – modern data-management tools– sustained experimental data collection and

evaluation– scientific tools for mechanism generation, model

reduction, dataset analysis, …

9ChallengesChallenges

• 100’s gigabytes - federated world-wide– semantics & syntax – legacy

• mirror archives or only query federation?– real-time access to comprehensive archive

• non-standard, legacy database schema• non-standard or non-existent provenance• quality measures and annotation• metadata update upon evaluation

– enable dynamic self-consistency

• computation in a distributed environment• architectures for “on-demand” first principles

computational estimation