An Assessment of the National Institute of Standards and Technology Programs Fiscal Year 1994 (1994)

John P. O'Connell, University of Virginia, Chair

Douglas E. Leng, Dow Chemical Company, Vice Chair

John L. Anderson, Carnegie Mellon University

Joseph D. Andrade, University of Utah

Anthony M. Dean, Exxon Research and Engineering Co.

H. Frederick Dylla, Continuous Electron Beam Accelerator Facility

Steven M. George, University of Colorado

Lou Ann Heimbrook, AT&T Bell Laboratories

Lynn W. Jelinski, Cornell University

Kenneth O. MacFadden, W.R. Grace & Co.

David W.H. Roth, Jr., Allied-Signal, Inc.

C. Thomas Sciance, E.I. du Pont de Nemours & Co., Inc.

Robert E. Sievers, University of Colorado

William B. Streett, Cornell University

Isiah M. Warner, Louisiana State University

Barry G. Willis, Hewlett-Packard Company

James D. Winefordner, University of Florida

Submitted for the panel by its Chair, John P. O'Connell, this assessment of the fiscal year 1994 activities of the Chemical Science and Technology Laboratory is based on Gaithersburg, Maryland, and Boulder, Colorado, site visits, the panel meeting on February 1-2, 1994, and the 1993 annual report of the Chemical Science and Technology Laboratory.

The mission of the Chemical Science and Technology Laboratory (CSTL) is to provide measurements, reference materials, data and scientific research for the chemical, energy, health care, biotechnology, electronics, and materials processing industries to improve reliability and quality control; increase the rate of innovation and commercialization; allow for the design and control of competitive and energy-efficient manufacturing facilities; enhance health, safety, and environmental quality; and aid competitiveness in the marketplace. Specific laboratory goals toward achievement of that mission, as presented to the panel, include establishing CSTL as the pinnacle of the traceability structure for chemical and biochemical science and engineering measurements, enabling U.S. industry to access the most accurate and reliable chemical and biochemical science and engineering data, anticipating and addressing the next generation of measurement technology needs of the nation, and fostering the development and implementation of generic technologies for advanced chemical and biochemical processes.

CSTL's strategy for accomplishing its mission, as presented to the panel by the laboratory director, is multifaceted. Technical programs are to be focused on areas of greatest possible CSTL impact and a critical mass of effort created in these areas by the balancing of NIST base funding (Scientific and Technical Research and Services, or STRS) and external (other agency, or OA) funding sources through proposed budget initiatives that would increase STRS relative to OA funds and foster synergistic interdivisional efforts. A world-class technical staff is to be maintained and a challenging research environment preserved through enhanced recognition of staff, a novel graduate fellowship program, and a total quality management initiative. Research facilities are to remain at the cutting edge through facility upgrades and increased spending for laboratory equipment. Further strategies will be developed to obtain the best possible matches between CSTL 's divisional activities and strengths with the specific goals of CSTL's divisions.

CSTL is divided into seven divisions: Biotechnology, Chemical Kinetics and Thermodynamics, Inorganic Analytical Research, Organic Analytical Research, Process Measurements, Surface and Microanalysis Science, and Thermophysics. These divisions each average just over 35 permanent professional staff and more than 25 visiting and temporary professional workers; the laboratory as a whole has more than 35 students. Funding is principally from NIST (STRS base funding, 42 percent) and other (federal) agencies (OA support, 29 percent); small amounts (15 percent) also arise from standard reference materials (SRMs) and standard reference data (SRD) programs, and calibration and other reimbursable services, as well as from allocations associated with other NIST programs (14 percent). For fiscal year 1993, CSTL's total budget was $44.9 million, of which $25.5 million was from STRS, $13.3 million

from OA, and $6.1 million from other sources. Final fiscal year 1994 figures were not yet available at the time of the assessment. As is the case elsewhere in NIST, a long period of flat budgets has caused CSTL difficulty in maintaining cutting-edge equipment, hiring and retaining the best possible personnel, and addressing all of the new and challenging problems of current technology. Although CSTL was successful in obtaining funds for several competence-building projects and other short-term initiatives that provided some opportunities, constraints on flexibility and limitations on further advances occurred when such funding ended. Now, however, these effects appear to have been diminished through special funding arrangements.

The panel agrees that the mission and strategies of CSTL are appropriate in content and outlook. The goals are appropriately ambitious in light of CSTL's desire to lead the way in the areas of chemical and biochemical science and technology, which within NIST are disciplines unique to CSTL. As described below, the divisions have established specific areas to pursue and have made excellent progress toward them.

There continues to be a healthy evolution in both the activities used to formulate the strategic plan and the articulation of the results of the CSTL's strategic planning process, and this evolution should continue. CSTL's exercise of filling in a matrix of current goals versus divisions is an excellent way to foster connections among the staff for formulating and executing projects. Contributions of the laboratory professionals have been sought in the process; this effort needs to be continued to ensure useful and valid input. For CSTL to obtain the maximum value from the matrix exercise, its staff must believe fully that the effort is serious and will lead to a strategic plan; the panel cautions that the way the information is solicited, communicated, and discussed has a significant impact on its credibility with staff members. Milestones need to be expressed and evaluated in the planning process, bench marks of costs and efficiency need to be made by comparisons with other organizations, and assessments should be made of achievements under earlier plans.

This matrix exercise provides the information but not the rationale for decisions about resource allocation. During NIST's transition and expansion, it will be crucial for CSTL to establish a basis on which management and staff choose priorities and set guidelines in seeking funds. This is particularly important for new and continuing OA support and its distribution within CSTL, since OA funding has long been important and is expected to decrease as a proportion of total funding.

The laboratory obtains information and insights for its priority setting from industry and other customers via workshops, meetings, and other interactions. This effort must be ongoing and even more aggressive and innovative. As vital as such activity is, however, it must not so consume the attention of the management and staff that it distracts from their productivity.

Much of both the research and reference and calibration work ongoing in CSTL already responds to its revised mission and goals or is progressing toward them. Achieving stature and accomplishment in new industrial technologies will require considerable time, because CSTL must develop experience, resources for diversifying skills and reorienting facilities, and additional

programs to increase interactions with colleagues in industry. It is especially important for CSTL to choose carefully for action those critical technologies that the laboratory can most effectively address. The complexity of modern chemical and biochemical technology and the current uncertainties in the economy and in global competition make it difficult for any organization to choose its investments wisely and to anticipate optimal development thrusts. NIST should use its strengths—that is, strong, quality research and standards programs—to expand its support of industry to span the entire product life cycle, from research and development through production and product disposal.

The impact of the Advanced Technology Program (ATP) on CSTL is still unclear. ATP may provide opportunities for productive industrial interactions and additional resources that can facilitate the laboratory 's contribution to national competitiveness. However, if the laboratory staff's work with ATP is merely task-oriented and burdensome, the staff's potential contribution to the program will not be realized. Attention should be paid to this issue at all levels within NIST.

NIST management has made the key decision not to have immediate increases in permanent personnel accompany any increases in its budget but to use the increased NIST funds to reduce the laboratories' dependence on OA resources. The panel agrees that this is prudent because NIST thus retains flexibility to meet changing needs and avoids any overcommitment to long-term personnel. However, increasing temporary personnel over long periods may preclude hiring the most qualified staff and would exclude obtaining expertise in advanced technological areas. It is essential that NIST hiring policy be consistent with the CSTL mission and that its impact on the recruitment of candidates be considered.

CSTL's organization has stabilized following recent structural changes. This stability, combined with the possibilities for increased opportunity for CSTL because of NIST's expanding role in U.S. science and technology as per the 1988 Omnibus Trade Act, has generally improved staff morale, which had waned in the uncertain atmosphere of reorganization, and has improved staff performance. The panel agrees with CSTL's intention to reduce its OA funding, provided CSTL deals sensitively with the uneven distribution of OA funding among its divisions. It is important that CSTL find the optimum level of OA funding to minimize its vulnerability to decisions, resources, and objectives that are outside its control. Nevertheless, the laboratory must retain options for resource allocation, maintain external connections, remain aware of issues important to colleagues outside NIST, and enhance the quality of federal technical work. It is important that CSTL not “burn its bridges” to other federal agencies as it decreases its reliance on OA funding.

Major efforts must be made to minimize the barriers and distractions that NIST bureaucracy presents to the technical staff. CSTL should make a serious effort to gather input from the staff about these impediments as part of an ongoing feedback process. A few obvious improvements should be made, such as minimizing required approvals and maximizing options for purchasing supplies and services. These improvements should then be fed back into the ongoing feedback loop. This process can have significant impact on productivity and attitudes in the face of the inevitable red tape resulting from NIST's growth.

Finally, the panel finds that more complete orientation and mentoring of new staff is desirable. This would be the initial component of the feedback loop mentioned above.

The panel remains enthusiastic about the development, accomplishments, and quality of CSTL's programs. In general, the panel finds the divisions ' work to be of high quality and appropriate to the NIST and CSTL missions. CSTL's recently proposed initiatives (in advanced manufacturing, biotechnology, environmental technology, advanced materials, and information infrastructure) are appropriate for the laboratory and should yield positive results as long as they remain connected to the laboratory's strengths.

The following are the panel's recommendations for CSTL as a whole.

• The Chemical Science and Technology Laboratory should continue its emphasis on the strategic planning process. The process must include meaningful involvement and full commitment of the staff, use of established planning techniques, and gathering of information on emerging national directions and needs in critical technologies corresponding to laboratory strengths. The process should allow initiation of new programs and termination when necessary of obsolete activities or activities not unique to CSTL. Benchmarking of costs and program progress, as well as expanded analyses of how CSTL programs compare with nationally and internationally based work, must be regularly performed.

• CSTL must give continuing attention to personnel planning to meet most effectively the needs of ongoing program thrusts. The ratio of temporary to permanent staff, the balance between fundamental and applied researchers, and the relative value of various staff skills available are all factors to be considered.

• As part of an ongoing feedback process, a serious effort should be made to gather input from the staff about impediments from the inevitable red tape resulting from NIST's growth. This process of soliciting feedback can have a significant positive impact on productivity and attitudes.

The following are the panel's major recommendations for CSTL divisions; more detailed discussions and recommendations are found in the divisional assessments below.

• Biotechnology Division. The division should initiate programs in biomaterials and bioremediation. Important new products in these areas and alternative waste treatment will need both the research advances and standards that NIST is uniquely qualified to provide.

• Chemical Kinetics and Thermodynamics Division. The division should strategically coordinate its comprehensive and important initiatives in computational chemistry. Its highly valuable data center work should be expanded to include more evaluation effort. Assessments of future industrial needs and opportunities should be intensified.

• Inorganic Analytical Research Division. The division needs new research on plasmas used in analysis, more emphasis on molecular spectroscopy, and a rejuvenation of its programs in lasers and electroanalytical chemistry. More external interactions and connections to the CSTL thrust areas are required.

• Organic Analytical Research Division. The division should establish competency in analytical and separation methods involving supercritical fluids. The division's aging magnetic sector mass spectrometer should be replaced.

• Process Measurements Division. The division should develop a program leading to replacement of mechanical measurement devices by electronic or optical standards in U.S. industry and augment it with capabilities in all measurement areas to make CSTL a major international leader in measurement technology. CSTL should focus on establishing its leadership in flow measurements, especially through enhancement of its Boulder, Colorado, resources. NIST's thermometry programs should be consolidated.

• Surface and Microanalysis Science Division. The division should take initiatives in semiconductor processing and nanostructure materials and scanning tunneling and atomic force microscopies. SRMs should be developed for International Organization for Standardization 9000 series guidelines (ISO 9000) for materials testing.

• Thermophysics Division. The division needs to develop a more complete strategic plan. Innovative efforts should be made to increase university relations and establish advanced modeling of mixture property behavior.

The panel is generally satisfied with the actions taken and explanations provided by CSTL about concerns and recommendations in its fiscal year 1993 assessment, as discussed below. Given below are some of the panel's comments and recommendations for CSTL as a whole (quoted from the fiscal year 1993 assessment), with CSTL's responses.

• “CSTL's limitation on the implementation strategies will come more from a lack of buyin by research personnel than from a lack of concepts or goals. . . .” (p. 89). The strategic planning activities have gone forward and efforts have been made to obtain staff involvement and commitment. These need to continue.

• “The Chemical Science and Technology Laboratory must attempt to ensure that funding mechanisms have appropriate phase-in and phase-out funding formulas” (p. 90). New time frames for programs and increased STRS funding should prevent temporary funding lapses for ongoing programs.

• “CSTL's mix of base and reimbursable funds is appropriate but is not uniform across CSTL divisions and groups, causing financial stress in some organizational entities. . . .” (p. 89). CSTL has evaluated its funding sources to prevent excessive reliance on OA funds and to prevent funding of mission-oriented work exclusively or almost exclusively by OA funds, in an attempt to

maintain control of its programs and avoid termination of important programs by changes in OA sponsors' budgets. The panel finds that some programs and divisions (see divisional assessments below) are still overreliant on OA funding sources and that the staff seems uncertain about current CSTL policy regarding pursuit of OA funding.

Some of the panel's fiscal year 1993 recommendations were not adopted. CSTL did not implement the panel's 1993 recommendations to evaluate CSTL charges for service via benchmarking against other suppliers. Several recommendations for new projects, activities, and equipment were also not implemented. This response was partly a result of a lack of available resources, especially personnel, and partly because of the priority assigned these issues relative to other concerns of CSTL management. The most important of these fiscal year 1993 suggestions are reiterated in this fiscal year 1994 report to increase the likelihood of their adoption during the coming year.

Important changes mentioned specifically in the panel's 1993 recommendations have been made in levels and mechanisms of support and in activities of divisions. These are discussed below.

The mission of the Biotechnology Division, as stated to the panel by its leadership, is to provide SRMs, data, measurements, methods, predictive models, and generic technologies as a foundation for the development and enhancement of biotechnology research, development, and commercialization and to provide advisory and research services to other agencies, industry, and the national and international scientific and engineering community.

The Biotechnology Division's current strategy is to distribute its tasks across four groups: the Biochemical Measurements Group, the Center for Advanced Research in Biotechnology (CARB, a joint project with the University of Maryland and Montgomery County, Maryland), the Biophysical Measurements Group, and the Biosensor Technology Group. Current thrust areas that have been defined include DNA technologies (focused in the Biochemical Measurements Group), bioprocessing (focused in the Biophysical Measurements Group), structural biology and bioinformatics (focused in CARB and including enhanced computational facilities), and Biomolecular Electronics (focused in the Biosensor Technology Group). New thrust areas being initiated include biomaterials, bioremediation, and bioinformatics. An expansion of CARB is also being initiated, including joint magnetic resonance spectroscopy (MRS) facilities.

For fiscal year 1993, the Biotechnology Division had a total budget of $6.3 million, of which $4.9 million was from STRS, $0.9 million from OA, and $0.5 million from other sources. The division has a staff of 29 permanent professionals and 30 temporary professionals and guest researchers. The physical separation of CARB's facilities from the NIST campus causes some problems in interaction. The CARB facility also has space problems. Some areas have adequate space and equipment, but advancing technology demands upgrades in MRS, high-speed parallel computers, and experimental equipment for bioengineering separation, sequencing, and analysis. Expansion of the CARB facilities is under way.

The panel finds the current organization and definition of thrust areas appropriate and responsive to the needs and expectations of industry. The recent and new thrust areas are quite appropriate for the division, and significant impact can be made in those areas if adequate resources are available. Biotechnology is an emerging, dynamic, and changing discipline; the mission and strategy for this division must be flexible and regularly revisited and modified. Benchmarking is necessary to assess the effectiveness and quality of the division 's strategies and programs.

The leadership of the Biotechnology Division has done a superb job in coalescing its programs and developing a new division that is well positioned to meet the needs and expectations of the biotechnology community.

The Biochemical Measurements Group is doing an excellent job in the development of measurements and standards for the rapidly growing field of DNA analysis and profiling. Proactive programs in this group are meeting important and critical needs in diagnosis, forensics, and related areas.

CARB provides an outstanding model of a well-conceived collaboration between a national laboratory and academia. Its programs are well focused and placed in key areas of contemporary structural biology. This collaboration with the University of Maryland and Montgomery County, Maryland, is enabling NIST to develop a world-class effort in this area critical for health and bioproduct initiatives.

In the Biophysical Measurements Group, a highly recognized senior group leader has been recruited. He brings a vision of enhanced cohesion and focus for the group's activities in several key biotechnology areas such as separations and bioremediation. The group and its new leader expect to produce a focused mission and an implementation strategy in bioprocess design and optimization.

Several preliminary projects in novel areas have been proposed in the Biosensor Technology Group, but the group's mission and focus remain insufficiently defined. The Consortium on Advanced Biosensors has achieved a critical mass of participating companies and

has chosen the focus area of nonspecific binding. This initiative is commendable and will help to define the group's mission and focus its activities. The group is progressing in its work on molecular electronics and molecular devices.

The following are the panel's recommendations for the Biotechnology Division.

• There must be full support for the Biotechnology Division's continuing efforts to develop and expand biotechnology research within NIST. Given the great national need for knowledge and standards that NIST-based activities in biotechnology can provide, the increase in division staff must exceed 10 percent. Management should explore creative ways to develop a flexible human resource base that is commensurate with national needs and expectations. Growth of the division will require laboratory management to aggressively seek more space for its activities.

• Several facilities are in need of upgrades. Existing MRS facilities need upgrades, including acquisition of an additional spectrometer. The division must ensure that equitable access is provided to these facilities to assure they are used to their full capacity. Enhanced computational facilities are also needed, including highly parallel architecture. Such facilities must be coordinated with other laboratory programs involving large-scale computation. Other division needs include modern separation, sequencing, and analytical equipment and equipment for the proposed bioprocess engineering thrust.

• The laboratory should clarify its long-term funding plan for the division. For fiscal year 1994, a biomanufacturing initiative is in place. Proposed fiscal year 1995 initiatives include protein engineering and bioprocess design and manufacturing. Fiscal year 1996 funding seems unclear at the laboratory level and must be delineated. The proposed fiscal year 1996 priorities of bioremediation and biomaterials are of importance to the nation, as is biotechnology quality assurance. The proposed fiscal year 1996 health care technology initiative must include a strong biotechnology component, since biotechnology-based methods and techniques are critical to improving the quality and decreasing the costs of health care.

• Several other CSTL programs have a heavy biotechnology component, particularly the Organic Analytical Research Division. CSTL should continue its efforts to enhance effective communication and interaction among all NIST biotechnology activities.

• It is essential for NIST to develop expertise in the area of biomaterials, that is, substances produced by the tools of genetic engineering (either in microorganisms or in plants). These substances will become a viable source of high-performance specialty materials that are biodegradable and renewable (i.e., non-fossil based). The division chief's activities on the National Science and Technology Council and on the National Institutes of Health (NIH) Bioengineering Committee, together with workshops and conferences, provide the

background and experience for such a program. A biomaterials program should include an active collaboration with the Material Science and Engineering Laboratory.

• Research in bioremediation should be planned and implemented. The new group leader of the Biophysical Measurements Group has strong interests and expertise in this field. A bioremediation program should be planned and developed in collaboration with other appropriate federal agencies such as the Department of Energy and the Environmental Protection Agency (EPA).

• The division and the laboratory should consider the international community in their assessments of needs and opportunities. Self-assessment should include comparisons with comparable groups and activities in other advanced nations.

• The Biochemical Measurements Group will require significant increases in space, equipment, and personnel to meet the increasing expectations of the biotechnology community for advanced methods, data, standards, and models.

• Additional space will be required to accommodate expansion of the programs at CARB. Improved communications and interactions between researchers at the NIST campus and at CARB must be developed. Journal clubs, seminars, and inexpensive video teleconferencing might enhance communications and make collaborations more seamless.

• Staff, space, and equipment commitments will be required to support the new leader of the Biophysical Measurements Group and to meet its revised mission and direction.

• It is essential that the planning, execution, and dissemination of the results of the Biosensor Technology Group's Advanced Biosensors project be tightly managed so that the project's high expectations are met. In particular, priority setting must ensure that the work is at the cutting edge of this technology and does not repeat that of other institutions. In addition, members of the Biosensor Technology Group should increase their communication and collaboration with their NIST colleagues to enhance their fundamental understanding of surfaces, which is critical for the development of a meaningful program in biosensors and biomolecular electronics.

The Chemical Kinetics and Thermodynamics Division provides standardized data to industry, government, and academia in the areas of energy, environment, microelectronics fabrication, advanced materials, and chemical process technology via measurement and tabulation leading principally to modern, computerized databases of important physical and chemical properties.

The Chemical Kinetics and Thermodynamics Division's current strategy distributes its activities among three groups: Experimental Chemical Kinetics, Reference Data Centers, and Chemical Thermodynamics. Data measurements are under way or being initiated in atmospheric gas lifetime and fate, free-radical chemistry of liquids including biosystems, remote sensing via degenerate four-wave mixing, metastable aqueous solutions, amorphous vitreous and other inorganic materials, and calorimetry. New theory and tabulation efforts being undertaken include estimation schemes for organic compounds of interest in microelectronics processing, ab initio calculations of properties, evaluation and tabulation of data for large numbers of industrially important organic substances, and enhanced microcomputer accessibility of the division's databases.

The Chemical Kinetics and Thermodynamics Division's total fiscal year 1993 budget was $4.6 million, of which $3.0 million was from STRS, $1.5 million from OA, and $0.1 million from other sources. The division has a permanent staff of 23 professionals and hosts 20 nonpermanent researchers and 10 students. The division has developed facilities for a variety of thermochemical measurements and has available computational facilities for activities as diverse as quantum mechanical calculations and advanced tabulation and display of databases.

In general, the organization and thrust areas of the Chemical Kinetics and Thermodynamics Division are appropriate.

The division has effectively dealt with curtailments in funding and staff (staffing at a subcritical mass, in the panel's view) while maintaining morale, high productivity, and responsiveness to industrial infrastructural needs. This has been achieved by using guest researchers with expertise in various applicable areas and by making use of the considerable overlap of technical assignments among the three groups in the division. This flexibility has resulted, for example, in the important Structures and Properties project, which has its origins in the Reference Data Center Group even though it will be carried out in significant collaboration with the Chemical Thermodynamics Group. The positive outlook on future funding and staffing as well as collaborations planned with other data organizations will help to restore personnel to critical mass.

Both CSTL management and the panel have expressed concern in the past over NIST management's apparent inattention to database activities relative to development of generic technologies. Databases (a principal activity of this division) are leading sellers among NIST products and command great respect among customers and practitioners in all areas of chemical technology, but they have not necessarily been accorded appropriate recognition and prestige from NIST management. Recent affirmation by NIST management that the support of the infrastructural needs of industry via data and standards will continue to be a major role and

function of NIST, and indications that financial support for the division will increase, now permit the division management to engage in meaningful planning and strategy development. Anticipated funding should alleviate the panel's fiscal year 1993 concerns about recognition of the division efforts and its ability to respond to issues of industrial competitiveness.

The quality of the Chemical Kinetics and Thermodynamics Division's programs overall has been maintained in spite of long-term funding limitations, but no opportunity has existed to move into new and necessary efforts such as evaluation and graphical presentations to assure consistency and accuracy of databases. The staff morale is high because of expectations of new NIST directions, including strong support for data efforts, which are central to the division 's mission.

The activities of the Chemical Thermodynamics Group include both experimental and data evaluation activities in the field of thermodynamics. The group has recently produced a variety of useful results and products, including calorimetric data on metals for microelectronics systems, an aqueous electrolyte database in conjunction with the Design Institute for Physical Properties Research of the American Institute of Chemical Engineers, and several important SRMs.

The Experimental Chemical Kinetics Group concentrates on topics directly relevant to industry in environmental science and technology, energy, and chemical processing. Kinetic rate parameters and photochemical cross sections important in setting atmospheric lifetimes for chemicals affecting stratospheric and tropospheric ozone remain a major area of success. This work is well regarded by the scientific community; the majority of its funding is OA. The group's program on atmospheric kinetics, specifically, the measurement of rate constants for OH reacting with a variety of compounds important in ozone depletion, is state of the art and is well coupled to the atmospheric science community. The group's activities in combustion chemistry are closely coupled to its kinetics database; initiating an evaluation program to check for consistency among measurements and with related properties should enhance this desirable undertaking. Kinetic mass spectroscopy activities explore ionic reaction mechanisms that are useful for analytical purposes.

The resonance-enhanced multiphoton-ionization (REMPI) effort is very well established and provides significant promise for improved diagnostics for monitoring reactive intermediates in gas-phase and gas-surface processes. The enhanced sensitivity of this technique requires a very sound spectroscopic analysis; the group's expertise makes it the international focal point for development of this process for detection of reactive intermediate species. This work is now being extended to explore four-wave mixing techniques that should offer the advantage of more efficient remote sensing via a coherent output signal.

Finally, the group is pursuing important studies in liquid-phase kinetics to elucidate the elementary reaction steps in the mechanism by which solar energy is converted into chemical energy. Important research is being done with organic peroxy radical reactions to help characterize the biological activity of these radicals and to assess the potential toxicity of various compounds.

Although the Reference Data Centers Group is best known for its widely disseminated computer database of reaction rate constants and the NIST/EPA/NIH Mass Spectral Database

used in most commercial mass spectrometers, there are actually a great variety of database activities in this group. These are being expanded into appropriate evaluation modes as resources allow. The recently initiated structure and properties database and estimation computer program, with its easy-to-use structure-drawing module, will provide a convenient method to implement group additivity approaches to estimate thermodynamic properties.

The following are the panel's recommendations for the Chemical Kinetics and Thermodynamics Division.

• For the Chemical Kinetics and Thermodynamics Division's output to be used effectively by industry and other scientific organizations, particularly as electronic data highways are created, its databases must be critically evaluated and on-line access must be user-friendly. Where no measured values are available, effective prediction methods should be used to fill in gaps in the database, though these numbers must be explicitly indicated as extrapolations. Financial and personnel support should be given to the Structures and Properties project, as it is a much needed component of the computational chemistry initiative.

• The division's priorities must be ordered in relation to industrial needs and requirements. To accomplish this, more interaction with the industrial and academic thermodynamic and kinetic community is required. The workshop “Industrial Applications of Computational Chemistry,” organized by the division in 1993, is a good example of such interaction. The panel applauds plans under way to provide more cooperative data efforts in conjunction with the Design Institute for Physical Properties Research.

• The several computational chemistry efforts under way in CSTL, although having specific individual goals, need clearly delineated milestones and must be tied to laboratory strategic goals. Furthermore, the division's goals and objectives must be outlined within the overall CSTL mission under the auspices of the newly appointed CSTL coordinator. Additional resources will probably be needed to achieve a critical mass in computational chemistry, particularly given the diverse objectives for these programs within CSTL (e.g., biotechnology applications and small-molecule thermodynamics and kinetics). In particular, data evaluation should be augmented by careful analysis (at the ab initio level) of model small-molecule systems. Appointment of a senior investigator would add credibility to this effort and provide the technical leadership to advance this initiative.

• The division's strategy for research should be based on STRS and OA funding, and projects should be chosen for relevance to the division's mission. It is essential that the division not depend on SRD funds so that truly long-range research can be carried out in areas such as computational chemistry and prediction of thermodynamic properties of compounds and their mixtures.

• The Chemical Thermodynamics Group should ascertain industrial needs and research directions via structured workshops with chemical and related industries. To carry out new and continuing research in the area, new collaborative efforts with industrial and academic data organizations are strongly recommended, including grants to further current work.

• The Reference Data Centers Group's current compilation of kinetic data should be expanded significantly to include evaluation components in all areas. Such an effort is critical if NIST is to play a pivotal role in providing the information required for nonexperts to perform reliable process modeling calculations.

The mission of the Inorganic Analytical Research Division is to expand the base of knowledge and techniques for the qualitative and quantitative determination of inorganic species structure and concentrations in natural and processing systems using a variety of methods and equipment and to develop and certify SRMs for inorganic species in a range of matrix types. The instrumentation and analytical techniques used include inorganic mass spectrometry; atomic and molecular spectroscopy; laser excitation and absorption; nuclear activation; electrochemical techniques such as voltammetry, coulometry, potentiometry, and pH measurements; solution techniques such as titrimetry, gravimetry, gas evolution, and complexation; and various separation techniques such as ion exchange and solvent extraction.

The Inorganic Analytical Research Division's strategy has traditionally emphasized certification of SRMs (over 90 for 18 elements), thorough examination of all sources of error in the whole of chemical analysis to understand the measurement process, and development of new methodologies and new analytical methods to improve inorganic analysis.

The division is organized into four groups. The Nuclear Methods Group continues to exploit its world-class facilities for cold neutrons by studying neutron focusing via glass capillaries, performing prompt gamma activation analysis (PGAA) on metal samples to measure low levels of elements such as hydrogen, performing neutron depth profiling (NDP) to allow measurement of distribution of elements such as boron in diamond films, and using time-of-flight instrumentation for depth resolution. The Analytical Mass Spectrometry Group develops and utilizes high-accuracy, high-precision methods of elemental analysis in SRMs by using isotope dilution inductively coupled plasma (ICP) and thermal ionization methods. The group's unique mass spectrometers continue to be focal points for interaction with international laboratories and industries. The Atomic and Molecular Spectrometry Group emphasizes automation of sample preparation and analysis, flow injection analysis, chemometrics, selectivity, and treatment of data using modern and classical analytical spectroscopies. The Electroanalytical Chemistry Research

Group works to improve electrochemical methods based on conductivity, coulometry, measurements of pH, and other electrochemical measurements.

The Inorganic Analytical Research Division's total fiscal year 1993 budget was $6.5 million, of which $3.2 million was from STRS, $1.7 million from OA, and $1.6 million from other sources. The division has a permanent staff of 43 scientists and engineers. In addition, 42 guest scientists conducted research and made measurements during 1993. The staff interviewed by the panel is excellent and appears to have the skill and expertise necessary to meet its objectives. The division generally has reasonably modern instrumentation, especially in the area of isotope dilution mass spectrometry, resonance ionization mass spectroscopy (RIMS), and nuclear spectroscopy. There are inadequate high-resolution ICP-mass spectroscopy (MS) facilities and solid-state tunable lasers, such as the new optical parametric oscillator systems. Some minor and relatively inexpensive instrumentation is needed in the Analytical Mass Spectrometry Group and in the Atomic and Molecular Spectrometry Group.

Because of stagnant funding, most of the Inorganic Analytical Research Division's efforts have focused on SRMs and calibrations. The Consortium for Automated Analytical Laboratory Systems project is no longer a part of this division, having been transferred to the Organic Analytical Research Division. The unique facilities for obtaining well-defined streams of neutrons developed by the Nuclear Methods Group have allowed it to become a world leader in several aspects of neutron and gamma ray analysis, in addition to providing valuable SRMs. Overall, however, the division has not made sufficient connection to CSTL's strategic thrust areas and does not participate in enough intra- and interdivisional collaboration. Furthermore, activity in several areas in which the division had been a world leader, such as lasers and electrochemistry, seems to have declined. The division needs strategic planning to resume its important role in inorganic chemical analytical science and technology and should obtain more STRS funding to improve all measurement science in inorganic chemistry. The panel's fiscal year 1993 suggestions for emerging technologies deserving exploration (advanced batteries, direct analysis of solids, molecular spectroscopic techniques, and laser-based analytical techniques) seem to have stimulated little action in the division.

The Inorganic Analytical Research Division has active, hard-working, enthusiastic personnel despite no increase in STRS funding for fiscal year 1994. The quality of its programs in nuclear methods, mass spectrometry, and atomic and molecular spectrometry is excellent.

The value of the Nuclear Methods Group to industry is reflected in the large number of companies that use its resources for research and analyses. It continues to be a world leader and

innovator in cold neutron focusing with multiple capillaries. Target cooling and better vacuum in PGAA have resulted in increased sensitivity. This resulted in impressive distribution studies of hydrogen in turbine blades, which are of high value to industry to predict failure by embrittlement caused by the presence of hydrogen. Its NDP capability (to approximately 0.1 to 0.5 nm) is impressive; nitrogen and chlorine profiles have been performed using newly designed time-of-flight instrumentation. NDP is extremely important in the semiconductor industry, and the group's PGAA approach complements the commonly used secondary ion mass spectroscopy (SIMS) method. The group's recently developed SRMs, particularly for mercury and for robotics for automation, are top rate.

The Atomic and Molecular Spectroscopy Group and the Analytical Mass Spectrometry Group continue to do excellent work, including exciting development work. The Atomic and Molecular Spectroscopy Group is involved with automation, flow injection analysis, laserenhanced ionization in flames and plasmas, new infrared filters, and selectivity and treatment of data using modern and classical analytical spectroscopies. The Analytical Mass Spectrometry Group has developed high-accuracy, high-precision methods of elemental analyses using isotope dilution inductively coupled plasma mass spectroscopy (ID-ICP-MS) and thermal ionization mass spectroscopy (TIMS), with interactions with international groups and industries in the latter. Both groups are greatly involved with SRMs and calibrations. Recognizing that SRMs and calibrations are of high value to industry, the groups have taken the lead in the effort to establish a means to transfer calibration functions among laboratories. Such work is particularly important to the field of process analytical chemistry.

The Analytical Mass Spectrometry Group continues yeoman efforts on trace elements in SRMs, using ICP-MS, TIMS, RIMS, and isotope dilution mass spectroscopy (IDMS). The group's work with IDMS is unique, robust, and transferable to other laboratories. The group is currently improving the accuracy of the atomic weight of zinc, the 17th element in a long-term study. Recent work has shown an outstanding precision of the order of 0.2 percent using IDICP-MS. Determination of magnesium in the Estuary and Spinach SRMs has also reached a precision of about 0.2 percent. The group's fractionation modeling studies are at the forefront of current efforts. The design and fabrication of unique mass spectrometers continue at NIST, but the work is gradually being phased out with the commercial availability of similar systems. The group continues to be a major player in international programs to establish measurement accuracy by IDMS, and it continues to work with other laboratories on round-robin samples and with the International Committee of Weights and Measures, which supervises the International Bureau of Weights and Measures. The group is also committed to development of reference methods for analytes of clinical interest.

This group continues to perform many SRM analyses and leads CSTL in the number of SRMs developed. Its development of absorbance standards for near-infrared spectrometry is moving rapidly and being carried out well. The group is using its capability in Fourier transform ultraviolet/visible spectrometry to develop an ICP-optical emission spectroscopy (ICP-OES) wavelength atlas. Other discharges, including glow discharges, are also being studied to evaluate spectra, noise, and line profiles. The development of guidelines for evaluating and expressing uncertainties in these measurements is being carefully treated; these guidelines have been applied to a number of SRMs.

The group's evaluation of laser-enhanced ionization in plasmas and flames with optogalvanic measurement is certainly at the forefront of the field. Its use of instrumental

techniques to increase the accuracy of classical analysis is a test case to indicate the importance of analysis in regulatory, environmental, and economic activities. In collaboration with the Consortium on Process Analytical Chemistry, the group is evaluating the transferability of calibration functions on a multivariate basis among laboratory spectrometers. Leaching methods on certain SRMs are being studied.

The Electroanalytical Chemistry Research Group has developed standards for conductivity measurements and an automated coulometer to determine the purity and stoichiometry of elements and compounds. Collaborations with foreign agencies have been developed. However, the group appears to have reduced its activities to a low level.

The following are the panel's recommendations for the Inorganic Analytical Research Division.

• The Inorganic Analytical Research Division needs to diversify; too much of its focus is on SRMs and calibrations. More inter- and intradivisional collaborative work must be developed to avoid duplication, such as the ICP-MS research being performed by both the Analytical Mass Spectrometry Group and the Atomic and Molecular Spectroscopy Group. As the panel recommended in fiscal year 1993, the division also needs to exploit the science of chemometrics more fully in all of its methodologies.

• The division should develop an expanded program in molecular spectroscopy to complement its solid programs in atomic spectroscopy. Also needed is an expansion into molecular speciation, which will involve atomic and molecular spectroscopy or separation methods, or both.

• The division should increase its efforts in the area of laser spectroscopy, including laser ablation, laser diode spectroscopies, laser-induced ionization, and laser-induced fluorescence in both atomic and molecular spectroscopy. Its efforts in laser techniques, which were at the leading edge in the 1980s with RIMS, laser-enhanced ionization, and laser fluorescence are now at too low a level.

• The Electroanalytical Chemistry Research Group has been a world leader in its work for most of the past 40 years but now needs either a considerable renewal in mission and direction or a cutback to maintenance-level support. The division's discussion of a possible Electrochemical-Classical Chemistry Group with increased staffing is encouraging.

• Major equipment in several areas needs replacement (mass spectrometers, lasers), and new instrumentation needs to be purchased (high-resolution mass spectrometer and solid-state tunable pulsed laser). Fundamental work on plasmas and furnaces requires more resources in order to understand and optimize experimental conditions for the important methods of ICP-OES, ICP-MS, and electrothermal atomization atomic absorption spectroscopy.

The mission of the Organic Analytical Research Division is to expand the base of knowledge, techniques, and equipment systems for the qualitative and quantitative determination of organic species of national interest, including structure, concentrations in natural and processing systems, and separation in both simple and complex samples; to develop and certify SRMs in a variety of matrices of industrial, biological, environmental, food-nutritional, and clinical interest; and to provide fundamental information on the gaseous substituents of air and the determination of air pollutants.

The Organic Analytical Research Division's strategy divides its tasks among four groups: Analytical Sensors and Automation, Gas Metrology, Organic Mass Spectrometry, and Separation Science. Thrust areas are new, rapid, and automatable approaches to organic analytical measurement; research, preparation, and measurement of primary gas standards; development of definitive measurement methods for clinically significant analytes in serum; application of mass spectroscopy to structural determinations of biomolecules and trace organic analyses of complex mixtures; and unified research into the physical and chemical processes that influence chromatographic separations and their use in separating, detecting, and quantifying individual organic species in complex matrices.

The Organic Analytical Research Division's total fiscal year 1993 budget was $5.2 million, of which $2.3 million was from STRS, $1.5 million from OA, and $1.4 million from other sources. The division has 25 permanent professional staff, 15 temporary and guest researchers, and 6 students. Support for the activities of the division is broadly distributed among four primary sources: STRS (over 40 percent), OA (30 percent), SRMs (20 percent), and U.S. industry (10 percent). With the few exceptions noted below, the equipment is modern and adequate for conducting cutting-edge research, and modern facilities are available.

The Organic Analytical Research Division's strategy has proven viable, and the panel expects this will continue. However, the panel is concerned about two aspects that may be detrimental to the long-term health of the division. First, the division's significant fraction of temporary employees may hinder maintaining expertise in its areas of critical research. Second, the percentage of OA support is too high for the desired research stability of this division. The OA-funded work may be less relevant than other division research to the central thrust areas of

the division. Decreases in OA funding, however, should be selective so that important research responsiveness and collaboration with the National Oceanic and Atmospheric Administration (NOAA) and other agencies as well as standard reference materials and calibration services to the EPA, NOAA, Department of Energy, and others will be maintained.

The quality of the Organic Analytical Research Division's work is quite high. Its scientists are publishing high-quality journal articles, developing new standards needed by industry and other government agencies, and reaching out to develop new collaborative links with industry.

The Analytical Sensors and Automation Group focuses on clinical, environmental, process, and forensic measurements. Its research is of high quality, is at the cutting edge in the development of new technology, and has attracted significant outside attention.

The Gas Metrology Group has maintained and enhanced its capacity to provide the wide array of SRMs needed for environmental measurements and other purposes. Its use of the partial oxidation of methanol to act as a standard for formaldehyde is illustrative of excellent innovation that should be extended to standards for other unstable compounds.

The Organic Mass Spectrometry Group focuses on the development of definitive methods of detection for clinically significant analytes in serum, the use of successive mass spectrometers for quantitative analyses, the application of mass spectroscopy for structure determinations of biomolecules, and the development of methods for trace organic analyses of complex matrices. The monumental effort to develop SRMs for drugs of abuse and clinical analyses continues to be a large part of the group's activities; these should be recognized as making a significant contribution to the nation. In addition, the development of expertise in the areas of electrospray and ion trap technologies can be cited as noteworthy cutting-edge work in mass spectroscopy. The new technique of electrospray ionization mass spectrometry is likely to require new standards, especially for biotechnology applications (e.g., protein analysis).

Separation Science, the division's largest group, addresses important separation and measurement subjects. It continues to make significant contributions to the development of methods and standards for analysis of complex mixtures of organic compounds, often at trace levels. Its research on conventional gas chromatographic and liquid chromatographic separations continues to be of high quality.

The following are the panel's recommendations for the Organic Analytical Research Division.

• The panel reiterates its fiscal year 1993 recommendation to the Organic Analytical Research Division that expertise be added to the permanent scientific staff in the fields of supercritical fluid extraction, separations, and processing. The research done by temporary postdoctoral personnel in supercritical fluid extraction is laudable, but permanent scientists must be hired to

develop and maintain a continuing program in this important, relatively new, and growing field of analysis. In addition to carbon dioxide, which is inexpensive and much more environmentally benign than any other organic solvent, other substances such as mixtures of fluids, polarity modifiers, and alternative refrigerants (under study in the Thermophysics Division) should be investigated for use in supercritical fluid analyses, extractions, and separations.

• The Organic Mass Spectrometry Group should consider the development of new SRMs for the evolving electrospray technology, which has proven to be a powerful new approach for the analysis of large biomolecules.

• The panel reiterates a fiscal year 1993 recommendation that the 18-year-old magnetic sector mass spectrometer be replaced as soon as possible. The urgency of this recommendation is consistent with the importance of isotope ratio methodology, which depends on the optimal operation of this instrumentation. It is a tribute to the expertise of the Organic Mass Spectrometry Group that this instrument has remained operational for as long as it has.

The mission of the Process Measurements Division is to provide new techniques and knowledge in the detection of fluid flow rates and characteristics and in the measurement and modeling of chemical reactors, especially at high temperatures, and novel sensors for chemical composition and structure; to provide standards and calibration for temperatures in all ranges; and to develop systems and computational simulations of fluids over wide ranges of conditions in order for there to be maximum capability and compatibility of U.S. products and services with international quality standards.

The Process Measurement Division's strategy assigns its activities among six groups: Fluid Flow, High-Temperature Processes, Reacting Flows, Process Sensing, Thermometry, and Fluid Systems. Thrust areas have been identified as flow measurement techniques; calibrations and computational fluid dynamics simulations for industry; measurement and modeling of reactors for toxic waste treatment and other high-temperature processes; new routes to materials synthesis via experimental and theoretical investigations; chemical sensors from self-assembled monolayers and thin film and array-structured semiconductors and using high-sensitivity infrared spectroscopy; and combined experimental and computational research into heat and mass transfer in multicomponent, multiphase systems.

The Process Measurement Division's total fiscal year 1993 budget was $7.8 million, of which $4.2 million was from STRS, $2.2 million from OA, and $1.4 million from other sources. The division has 38 permanent professional staff and 29 temporary and guest workers. Groups are located in both Gaithersburg, Maryland, and Boulder, Colorado. Split responsibilities tie the capabilities at Boulder to the groups in Gaithersburg, but the level of activity and on-site management in Boulder is not as great as is needed. In general, the equipment, facilities, and staff are adequate for the mission.

The Process Measurement Division's work is at the core of NIST's responsibility to support the conduct of commerce in the United States. To compete in today's global markets, U.S. industry needs state-of-the-art certification capability and compatibility with all international quality standards. The panel members compliment NIST for its efforts to determine how it can best address the needs of industry. Personal contacts, workshops, and technical exchanges are beginning to identify new directions for research. Additional use of workshops to identify current and future critical needs, and to determine relative priority of these needs, is highly encouraged. As an example, if techniques to accurately measure very low levels of flow are being developed to meet the needs of the electronics industry, it would be appropriate to have an analysis by Sematech or a similar group showing the relative importance of such techniques. Work on spray combustion is another example of a program that could benefit from industrial examination.

In general, traditional measurements of fundamental process variables for standardization purposes rely on extremely precise mechanical devices that are expensive to build and maintain and whose operation requires highly trained personnel. The panel believes that the division should develop a strategy to gradually replace as many of these mechanical devices as possible with devices relying on electronic or optical standards, which are expected to be faster, cheaper, and easier to implement than the more traditional ones. The obsolescence of the division's 30-year-old flow measurement facilities diminishes its ability to provide timely and cost-effective certification of U.S. instrument companies in foreign markets.

Development of additional modeling and computational tools and techniques should continue so that industry can apply fundamental data and insights more readily. Inclusion of the concerns of the process industry in the federal Advanced Manufacturing Technology initiative gives CSTL and the division a special opportunity; CSTL has the unique capability to work in partnership with the chemical and petroleum processing industries, whose needs are different from those of industries concerned with artifact manufacture. CSTL's management is quite good and compares favorably with leadership in any industrial research and development laboratory.

The accomplishments of the Process Measurements Division are impressive, and its important international benchmarking work should be expanded.

The round-robins in air speed and flow measurement convened by the Fluid Flow Group are applauded by the panel. The variety of the group 's cooperative studies for improving flow measurement and calibration is also commended.

The High-Temperature Processes Group's focus on a spray combustion program to characterize the relationships between feed, spray characteristics, temperature, flow, the combustion process, and ultimately emissions is vital to optimizing burner performance while minimizing hazardous emissions. Studies of single drop behavior have been instructive but need to be related to process behavior. In addition to studies of fundamental relationships and data, industry needs mathematical models relating those relationships and data to performance and emissions.

The Reacting Flows Group's work on the flame synthesis of nanocomposites, its interlaboratory collaborations on radio frequency plasma etching, and its investigations of subcritical and supercritical water-heat transfer and processing are exciting. The group's research on fire suppression by halon agents is useful. The group is well managed and has good resources, and its efforts are expanding nicely. The group's greatest challenge is to expand beyond the limitations of one group so that CSTL can exploit the potential of the technologies here.

The work of the Process Sensing Group is impressive, especially its study of self-assembled monolayers and protein binding. Although the technology presents many challenges, the group's programs are well managed and have good resources. Its program in gas sensors was enhanced by the September 1993 workshop “Gas Sensors: Strategies for Future Technologies.” Such workshops are an important element of benchmarking and formulation of strategy and programs. Improvement in its measurement and control of humidity and extension of the range of these measurements are good examples of the unique role NIST can play in aiding the development of commercially relevant measurement standards.

The Thermometry Group's extensive efforts in international intercomparisons in temperature are very important. The group continues to demonstrate world leadership in the vital area of temperature measurement and calibration.

The Fluid Systems Group's work on forced convection heat transfer with hydrogen is impressive. It would be appropriate to investigate the effects of geometry and orientation in this process. The pulsed-tube refrigeration project in Boulder is an outstanding example of the development and application of process technology to a commercial need. This project exploits unique NIST capabilities and has commercial significance. However, the low utilization of the liquid nitrogen flow meter and the apparent low priority of the vortex shedding flow meter project sponsored by the National Aeronautics and Space Administration are of concern. The panel applauds efforts to find new applications for this facility.

The following are the panel's recommendations for the Process Measurements Division.

• The Boulder facilities of the Process Measurements Division have fallen below critical mass in personnel and activities. In addition to greater efforts to integrate the two NIST facilities, the division should increase partnering between NIST Boulder and other western laboratories

such as the National Renewable Energy Laboratory and the Idaho National Engineering Laboratory. Boulder's cryogenics capability is a special strength that should be enhanced.

• NIST's efforts in temperature measurement should be consolidated in the division's Thermometry Group, including the high-temperature measurements currently being done in another laboratory. The current separation of staff and equipment not only is inefficient but probably also hinders the expansion of new temperature measurement technology. Furthermore, planning should begin now for the next temperature scale and the resources needed to develop its technology.

• NIST capabilities in each of the fundamental measurement areas of temperature, fluid flow, pressure, and humidity should be benchmarked against the capabilities of leading international laboratories and a strategy adopted (or maintained) to keep them among the world' s best. Process measurement capability is at the heart of NIST's purpose and should not be compromised as NIST adapts to meet other national needs.

• The division's calibration capability should cover an expanded range of gases.

• The division should consider additional fundamental work in computational fluid dynamics and the development of replacements for older mechanical methods of standard measurements by a new generation of measurements based on fundamental electronic measurements that utilize recent developments in electronics and miniaturization.

• The division should verify the industrial relevance of programs ostensibly aimed at industry needs by inviting evaluation from industry umbrella organizations or workshops.

• To facilitate the determination of appropriate charges for calibration and standards services and SRMs, the panel recommends benchmarking other sources for quality and cost. Relevant issues include charges relative to those of competing outside laboratories and recovery of the costs incurred to make these services world quality (such as costs for the renewal of facilities). The division should benchmark first to identify the differences, if any, and then decide where its services should be positioned with respect to charges.

The mission of the Surface and Microanalysis Science Division is to perform leading-edge scientific research; develop data analysis procedures; design reference materials and standards; and develop measurement instrumentation in the areas of atmospheric chemistry, microanalysis, surface dynamical processes, and surface spectroscopies to aid the competitiveness of the chemical, energy, environment, health care, biotechnology, and semiconductor industries.

The Surface and Microanalysis Science Division uses group-oriented programs focused on approaches to the design, accurate control, and evaluation of chemical measurements and processes in a wide variety of areas. The division's four groups—Atmospheric Chemistry, Microanalysis, Surface Dynamical Processes, and Surface Spectroscopies and Thin Films—have highly focused research areas. Thrust areas include analytical equipment development, standards development to improve the precision and accuracy of chemicals and materials measurement, experimental and theoretical data acquisition on surface and interface chemical processes, and validation of current surface spectroscopy techniques for chemical systems. The division's four groups are moving toward greater industrial impact by refocusing staff and changing projects to increase their relevance to industry, academia, and other government agencies.

The Surface and Microanalysis Science Division's total fiscal year 1993 budget was $6.6 million, of which $3.5 million was from STRS, $2.5 million from OA, and $0.6 million from other sources. The division has 35 permanent professionals, 15 nonpermanent researchers, and 8 students. The personnel, degree of scientific activity, and available instrumentation in the division are similar in quality to those at national laboratories such as Sandia, Los Alamos, and Livermore. Although much of the division's equipment is state of the art, some important necessary acquisitions are described below. Also, the Surface Dynamical Processes Group depends heavily on Physics Laboratory equipment. Changes in facilities that would make this equipment less accessible would significantly impede this group's work.

The Surface and Microanalysis Science Division's groups show considerable variation in productivity, focus, and connection to CSTL's mission. Efforts in organizing and focusing personnel should continue to bring the groups up to consistent standards. NIST's mission to enhance the competitiveness of U.S. industry calls for some major changes in the division. The division's strategic plan needs to be revised and more fully implemented.

The panel has some concerns about personnel policy. Essentially all of the recent permanent hires have been drawn from postdoctoral associates, not from outside NIST. Although this hiring practice can focus staff interests and expertise into particular disciplines and can build spirit and cohesiveness in the staff, important skills outside the current staff's expertise are often sacrificed. Given NIST's anticipated directions and increased funding, hiring from outside must be considered for bench-level and leadership positions to establish NIST expertise in new technologies.

Overall, the panel finds the Surface and Microanalysis Science Division 's output as measured by publications, talks and seminars, involvement in SRMs, conferences, workshops, and committee work to be very good. Research efforts in the division range from exceptional to mundane. The average level of the division's work is competitive with that of the other national laboratories.

The Atmospheric Chemistry Group maintains a good balance between fundamental and highly focused research directly applicable to industries and other government agencies. The group continues to supply excellent radioactive carbon measurements for definitive source quantification of pollutants. It has supplied industrial and federal calibration services for ozone photometry and, on request, has even constructed specialized instrumentation for such important environmental measurements. The group continues to investigate the total quality measurement concept and the use of standard test data for quality and process optimization in industrial technology. It has valuable joint projects with scientists outside NIST, such as a collaboration with the Woods Hole Accelerator Mass Spectrometry Facility. Studies such as the group's work on sources of urban atmospheric contaminants will help establish standards for both the level and distribution of carbon in urban areas and will facilitate the formulation of effective clean air policy.

The work of the Microanalysis Group is well matched to NIST's new directions. The group has a well-established scientific reputation for significant contributions to numerous practical and applied problems relevant to industry. The group has an excellent mix of scientific expertise in physics, chemistry, materials science, and analytical chemistry. It continues to develop and apply leading-edge microprobe analysis techniques to fundamental and applied characterization problems. True state-of-the-art methods in mapping and profiling with ions and electrons have been developed. The group's ability for molecular mapping with SIMS is particularly impressive; application of these techniques to practical problems are first rate, and important standards for characterization of materials using SIMS are being established. The group is widely recognized for its ability to characterize materials chemically, morphologically, and crystallographically. Though the group is large, great synergy has arisen between the microscopy-oriented work and the surface analysis studies because of excellent leadership and the high motivation and team spirit of the staff.

The Surface Dynamical Processes Group continues to make significant advances in developing probes based on vibrational and electronic spectroscopies for the characterization of atomic and molecular processes at surfaces and interfaces. Its recent work on energy coupling between electron-hole pairs, surface phonons, and vibrational modes of CO and Cu(100) is leading the field. The group's laser photochemistry effort continues to supply excellent fundamental information on systems of interest to both academia and industry. However, the choice of systems for future study will need to be made carefully to ensure relevance to industrial work. The group's planned CoSi₂/Si interfacial studies should show interesting results using sum-frequency techniques. The group should continue to pursue, with industrial partners, both this technology and nonlinear techniques for applications to other materials. The group's plan to develop and apply nondestructive probes to buried interfaces is appropriate. The characterization of these interfaces is of critical importance in semiconductor device manufacturing, and this effort should be of great interest to several industries.

The Surface Spectroscopies and Thin Films Group needs to address continuing issues. Although most group members perform extremely interesting scientific work, general attitudes and objectives, probably arising from the group's origins, impede their progress. This group addresses needs of paramount importance to modern technology, since almost every aspect of materials science has a surface science or interface perspective. The group has excellent facilities, such as the new Magnetic Engineering Research Facility with instrumentation capabilities for the characterization of multilayer magnetic films. These resources, however, need to be used for collaborations within and outside of NIST to ensure that they are utilized to their fullest potential and in ways relevant to industrial needs. For example, grazing incident x-ray photoelectron spectroscopy (XPS) should prove useful to analysis of oxides formed on surfaces, and general data analysis work in the fields of Auger electron spectroscopy and XPS could provide valuable predictive equations of both academic and industrial interest for more accurate surface analysis.

The following are the panel's recommendations for the Surface and Microanalysis Science Division.

• The Surface and Microanalysis Science Division should implement hiring policies that will bring in personnel with expertise matched to the missions of CSTL and NIST.

• The division should take considerable care to choose technologically relevant systems for investigation.

• The panel reiterates its fiscal year 1993 recommendation that the division use its scientific expertise to develop a strong focus on semiconductor processing and nanostructure materials. This will require expertise in technologies outside of the current personnel's capabilities. It will mean that the division must reevaluate projects and shift staff to new projects in this area as appropriate. The semiconductor research initiated in the Surface Spectroscopies and Thin Films Group, for example, is a move toward greater relevance to NIST's new focus, but the personnel involved may not have the most appropriate skills to direct such an initiative.

• The panel strongly recommends that the division develop a program in the area of scanning tunneling microscopy (STM) and atomic force microscopy (AFM). STM and AFM are highly analytical instrumental techniques compatible with NIST's measurement background, and STM and AFM will be vital for any nanostructured materials initiative. This effort should also aid in establishing standards for measurements using this rapidly developing technology.

• Funding and space should be allocated to update current equipment and buy new equipment, such as that for scanning tunneling microscopy, atomic force microscopy, and XPS and perhaps a free-electron Auger electron spectrometer, as well as new measurement and standards equipment for atmospheric chemistry measurements.

• The division should develop SRMs for industrial analytical equipment calibration and materials testing under the guidelines of ISO 9000 quality requirements.

The mission of the Thermophysics Division is to establish new knowledge via data measurement, standards development, and equipment and materials for calibrations work on thermodynamic and transport properties of pure and mixed systems, especially fluids, for the benefit of industry and governmental agencies.

The Thermophysics Division has organized its activities into five groups: Process Separations, Properties of Fluids, Fluid Science, Pressure, and Vacuum. Thrust areas include supercritical fluid technologies; contaminants in natural gas; electrochemical catalysis and separations; measurement, correlation, tabulation, and database distribution of the properties of natural gas and its constituents, alternative refrigerants, corrosive substances, and pure and mixed fluids over wide ranges of temperature and pressures; acoustical and other novel techniques for high-precision thermophysical property measurement; and measurement and calibration techniques for total and partial pressures at elevated pressures and over the entire range of relevant vacuum conditions.

The Thermophysics Division's total fiscal year 1993 budget was $7.9 million, of which $4.4 million was from STRS, $3.0 million from OA, and $0.5 million from other sources. The division has a professional staff of 37 permanent and 40 nonpermanent workers. Its laboratory facilities and instrumentation for research and standards and calibrations work are excellent. Shop resources exist for fabricating specially designed apparatus for fluid-systems experiments and calibrations. The division of the staff between the Gaithersburg and Boulder campuses provides challenges in communication, collaboration, and management. A single individual holds the positions of assistant director of the CSTL Boulder site, deputy chief of the Thermophysics Division in Boulder, and group leader of the Properties of Fluids Group. This administrative burden is tremendous but provides effective connections for the division. Several structural changes in which individuals have been moved to other groups or terminated and organizational entities eliminated, particularly at Boulder, have been made in recent years; more are needed to deal with the geographical split and evolving mission of the division.

The management and leadership of the Thermophysics Division are strong. The division is diligently examining its mission, goals, and strategies in light of the NIST mission and CSTL's specific goals. The division has achieved a very good balance between research and providing state-of-the-art standards and calibrations. There is mutual respect between the professional staff involved in basic research and the staff involved in calibrations. Wise allocation of resources has facilitated this; such policies and practices must continue.

The division is considering the coordination of its efforts in the traditional field of thermophysical properties into one group, probably the Properties of Fluids Group, to increase its effectiveness. The panel finds this appropriate. Such a change will require the formulation of a new focus for the Fluid Science Group. In addition, the Pressure Group has not traditionally had a substantial research focus; research goals must be established for this group. The high fraction of OA support for this division has led to questions about the desirability of OA work and proper guidelines for its pursuit. Although it is generally agreed that the level of OA-funded research should be reduced, the division lacks appropriate policies for doing so while maintaining a degree of continuity with agencies that have a traditional relationship with the division. The panel is also concerned about the number of division staff members and their effective use. Replacements for the 6.5 full-time equivalents lost since the fiscal year 1993 assessment must be carefully planned in light of reevaluated goals. The division may be in a vulnerable position because of hiring limits and may find itself with too few staff and overcommitments in important areas.

Matching personnel with objectives is a further challenge for this division. For example, the Process Separations Group was formed without a proper formulation of goals. The group has now been given the thrust area of environmentally relevant separation methods. This presents difficulties in allocation of all the staffs talents. Furthermore, the division is blessed with four NIST fellows, one a senior fellow. This distinction is a measure of the quality of the research professionals in the division; however, the distinction seems to exclude fellows from management responsibility. This limitation hinders the establishment of centers of research excellence within NIST and diminishes the potential contribution of the fellows in guiding and mentoring their colleagues.

The general quality of the Thermophysics Division's research and standards work is excellent. Its personnel are experts in their fields and enthusiastic about their work. The balance between fundamental research and contracts requiring deliverables is very good. The staff appreciates NIST's mission of enhancing the technology base of industry through research and standards development.

The thrust of the Process Separations Group is environmentally significant separation processes, with the focus on development of generic technology for end-of-the-pipe cleanup, a vital national need. Current projects include electrochemical separation of trace metals with simultaneous oxidation of trace organics in waste streams, separation of polychlorinated biphenyls from natural gas condensates, use of membrane systems to remove hydrogen sulfide from natural gas, and use of alternative refrigerants in supercritical extraction to take advantage of their

polarity in dissolving polar substances. The group's main problem is that the expertise of some of its personnel is not well matched to the group's research goals.

Current projects of the Properties of Fluids Group include measurement and correlation of thermodynamic properties of ammonia-water mixtures relevant to power cycles, development of transient hot-wire techniques to measure the thermal conductivity of electrically conductive fluids, measurement of properties of alternative refrigerants, and continued development of data centers for properties of pure components and mixtures. All of these projects can have an important impact on chemical processing. The group's level of OA funding is probably too great. Also, the group needs to add expertise in modeling thermodynamic and transport properties of fluid mixtures.

Current projects in the Fluid Science Group include measurement of transport properties (viscosity) near critical points, development of the vibrating-tube densimeter to operate at high temperatures (>600 K), use of wave-guided pressure oscillations to measure heat capacity and viscous and thermal diffusivities in gases, and measurement of infinite dilution activity coefficients in mixtures of alternative refrigerants. This is significant fundamental research leading to descriptions of properties of important industrial materials.

The Pressure Group is doing an excellent job in continually improving the calibration of pressure gauges. Outreach to manufacturers and users of calibration instruments and professional organizations related to pressure measurement shows excellent leadership. The new large-diameter gauge under development by the group looks very promising.

The research of the Vacuum Group is focused on measurement of vacuum and flow control. The group's thrusts are in partial pressure analysis and calibration standards of mixed gases, improved instrumentation for vacuum measurement (e.g., spinning rotor gauge controlled by personal computer), conductance-based calibrations using constricting devices of different configurations, and establishment of standard mixtures for gases. These thrusts are all appropriate. The group 's new technique for two-photon ionization signatures of gases in mixtures with mass spectrometric detection (REMPI) seems very promising. The group's main problems are an overcommitment to OA projects and insufficient STRS funding to pursue basic research in instrumentation.

The following are the panel's recommendations for the Thermophysics Division.

• The Thermophysics Division must finalize a strategic plan for each group, especially for upcoming hiring decisions. The division has been very responsive to the panel's fiscal year 1993 concerns about strategic planning. However, the strategic planning process is not yet complete.

• Guidelines for the pursuit of OA funds must be articulated. What criteria are used to determine if proposals are within the goals of the division? How far can the staff pursue OA funding for research that is not in the mainstream of the division's goals?

• The division should seek links with university research groups and have graduate students spend extended periods (1 year or more) at NIST carrying out research under joint supervision of their faculty advisor and a NIST scientist or engineer. This would propagate NIST 's world-class experimental techniques and equipment into universities.

• Efforts must be initiated to allow NIST fellows to take an active role in managing research and researchers. Fellows should, at the very least, play a primary role as mentors for graduate students and postdoctoral researchers who are in residence at NIST.