Presentations

The following presentations are talks recently given by SRD personnel. This site will be updated frequently so look for changes.

Developing Data and Database Standards in Science: Some Challenges and how CODATA Can Help Meet Them

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

Presented at the Meeting of the CODATA Task Group - Data Systems for Asian-Oceanic Countries, Tsukuba, Japan, July 1999 and the Meeting of the Taxonomic Data Working Group of the IUBS, Cambridge, MA, November 1999

Abstract

The triple revolutions caused by advanced computers, advanced informatics and the Internet have changed forever the way scientific and technical data are stored, located and disseminated. There is no turning back. Today almost every scientist uses the Internet to share data, sometimes just with close colleagues, other times through large-scale databases. Standards are clearly going to be required to allow data exchange and data sharing to proceed smoothly and coherently. Some areas of science already have such standards, specifically crystallography, x-ray photoelectron spectroscopy, materials testing (in part) and neutron interactions. In addition, virtually every International Scientific Union has established standard nomenclature for its discipline, though almost never from the perspective of computer database building and dissemination. In this talk I will identify the common elements of all scientific data exchange standards, including those related to substance/object description, test and property data, test conditions, and data and database quality. I will discuss how data formats should and can be integrated together thereby linking different distance scales – atomic to bulk or molecular biology to ecological. Finally I will identify opportunities for CODATA to develop specific guidelines for scientific data exchange standards and to provide support for standards development in a few key areas.

Complete Text

Slide Presentation

CODATA - Shaping the Information Revolution for the 21st Century for Science and Technology

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

A slide presentation about CODATA the ICSU Committee on Data for Science and Technology

Complete Text

Slide Presentation

Derived Data – or, More Investments in Data Lead to More Science

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

Presented at the 16^th International CODATA Conference, New Delhi, India, November 1998

Abstract

Modern database technology has led to large and diverse scientific databases, and the building and dissemination of such databases has never been easier. Users, however, now want more than mere data collections, demanding a variety of analysis tools and derived data. By derived data we mean data collections that arise from analysis of more primitive data collections. Many different types of derived data are important is science and technology. In this talk I will give an overview of derived data in four areas: crystallographic structure of small molecules; electron transport in gases; protein structure and function; and properties of engineering materials. A description will be given of the general features of derived data, as well as their importance in modern data systems. Finally, I will discuss how derived data opens new opportunities for science based on high quality, comprehensive databases.

Complete Text

Slide Presentation

The Role of Databases in Modern Analytical Science

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

Presented at the 16^th International CODATA Conference, New Delhi, India,
November 1998

Abstract

Instrumentation is the heart of the modern analytical laboratory, and today it allows analysts to tackle complex analysis undreamed of two decades ago. Databases are a key component in instrumentation. Databases allow accumulation of measurement results, providing a mechanism for remembering the responses of large numbers of substances to specific methods. They facilitate interpretation of results to identify complicated unknown substances. However, databases are only as useful as their quality. NIST has for many years produced evaluated databases to support several analytical sciences, including mass spectrometry, single crystal diffraction, gas-phase infrared spectroscopy and x-ray photoelectron spectroscopy. In this talk we will discuss general characteristics of high quality analytical databases. In addition, we will review recent work that produced the fully evaluated NIST Mass Spectral Database. Finally, we will provide our ideas on future trends for evaluated analytical databases.

Slide Presentation

The Role of Virtual Experiments in the 21st Century

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

Presented at the 4^th Symposium on Virtual Experiment Technology for Materials design, Tokyo, Japan, October, 1998

We face a paradox today. On the one hand, science has developed an impressive suite of machines and technology that allow physical measurements to be made better than ever before. From space-based technology that leads to peta-bytes of observations to atomic force microscopes that observe and manipulate on the atomic level, today’s measurement capability is impressive.

At the same time, faster computers, advanced telecommunications networks, better algorithms and large data collections have elevated modeling and simulation into everyday tools. We can now create a virtual world of almost any object of interest, and modern materials are no different.

The physical testing methodology for engineering materials, which has been developed over the last 150 years, has provided materials scientists and engineers with important insight on how materials behave when put into service. Understanding the materials triad - structure, processing, and properties - as determined by physical testing has been an important factor in building the amazing functionality of modern products. The questions we must now ask are: How do we create a similar testing environment for our virtual world? How can we predict the performance of virtual materials in virtual products well enough to ensure that real materials in real products perform as predicted?

This paper will explore some of the issues related to virtual testing in the 21^st century. And it will try to define the role of modern data technology in support of these virtual experiments. Examples will be drawn from many corners of the materials world.

Complete Text

Slide Presentation

Scientific Databases and Chemical Modeling for Molten Salts: Today and Tomorrow

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

Presented at the Conference on Molten Salts, Porquerolles, France, July 1998

Abstract

As we approach the beginning of the next century, a combination of four significant forces is altering how we do chemistry. First, our ability to observe, control, and manipulate chemical entities now extends to the individual atom level. Second, physical theory, applied mathematics and high speed computing have advanced to support macroscopic modeling and simulation based on first principles and down to the single-atom scale. Third, scientific data management has matured, and new PC-based database systems have made building comprehensive, user friendly, scientific databases much easier. Finally, the Internet and the World Wide Web have linked scientists together as never before. Every area of science is taking advantage of these developments, and molten salt chemistry is no exception. In this presentation, I will describe these driving forces for change, and how they affect the availability of numeric data to support molten salt research and development.

The interactions that atoms and ions have in the liquid phase can be approached from many points of view. One can concentrate on the interactions of an individual atom with other individual atoms, on interactions of individual atoms within an ensemble or cluster, or on the behavior of an ensemble or cluster as an entity. Databases to support the study of molten salts can take on differerent characteristics depending on the approach taken. Atomic and molecular scale interactions include force fields, charge distributions, polarizabilities and other properties of individual species. On a collective level, thermophysical and thermochemical properties, including phase equilibrium data, are of great importance.

Today databases exist that cover these properties, however these databases are dispersed, incomplete, incompatible and not at all focused on needs of the molten salts community. What can be done and by whom? First, the molten salts community can develop a clear statement of its data needs, both for modeling and for experimentation.  Second, NIST is proceeding to work with IUSTI in Marseilles to extend the molten salts database work previously carried out by Professor George Janz (US). Third, a directory of databases of relevance to molten salts technology can be developed and made available over the Web. Finally if necessary, direct repositories for newly generated data on molten salts can be established in the context of new and existing data activities.

The next few years will see a great increase in molten salt research and development; therefore, steps must be taken today to ensure that the data needed to support modeling and advanced experimentation is made easily and widely available.

Slide Presentation

This talk introduced a session at the August 1998 meeting of the American Chemical Society. The session contained several presentations on materials databases relevant to chemistry.

Cyber Chemistry
Or Just How Fast are Chemists Anyway

By John Rumble, Jr.
Chief, Standard Reference Data Program
National Institute of Standards and Technology
jrumble@nist.gov

A presentation to a database management class at George Mason University, in November 1997. The talk addresses many concerns about building scientific and technical databases in the real world.

Slide Presentation

The development of the computer models necessary to support the prediction of service life of complicated products is proceeding rapidly. Not only is the available computer power growing continuously, but also our understanding of the behavior of engineering materials on a nano- and micro-scale has increased significantly. However, the robustness of prediction depends critically on the quality of data used in modeling. Many of these data are quite complex and depend on a large number of independent variables. Data must be drawn from many different sources, which often are incompatible in terms of storage formats, nomenclature and ancillary information. Prediction of the service life of organic coatings is just now becoming an area of great interest and in the future will rely considerably on modeling. This paper addresses issues related to capturing and maintaining high quality materials properties data and databases necessary to support service life prediction of organic coatings, specifically assessing data quality, development of formats for computerizing these data, and the role of formal and informal standards in accepting these formats. Emphasis is placed on sharing and exchanging data across scientific disciplines, a major demand of service life prediction.

Slide Presentation