9
Chemical Sciences Division
INTRODUCTION
The work of the Material Measurement Laboratory’s (MML’s) Chemical Sciences Division (CSD) ranges from inorganic and organic chemical metrology to biochemical and exposure science. There are eight groups, including Inorganic Chemical Metrology, Organic Chemical Metrology, Gas Sensing Metrology, Chemical Informatics, Chemical Process and Nuclear Measurements, Biospecimen Science, Optical Measurements, and Biochemical and Exposure Science. There are approximately 170 scientists, engineers, technicians, and support staff in CSD, with approximately 40 percent women. Among group leaders, 50 percent are women.1 This diversity is impressive for a research institution, and CSD is to be commended.
ASSESSMENT OF TECHNICAL PROGRAMS
In general, CSD presented work of very high quality both in presentation and scientific content. The speakers were enthusiastic, knowledgeable, and were able to tell the big picture of their story. The presentations included the full breadth of career levels.
Accomplishments
The Inorganic Chemical Metrology Group is focused on identifying and quantifying inorganic species via a range of analytical methods, including gravimetric analysis, mass spectrometry, optical spectroscopy, X-ray spectroscopy, isotope ratio mass spectrometry, and electrochemical analyses. In addition to pushing the boundaries of established techniques, it is also tasked with developing new techniques and with developing and maintaining primary inorganic reference materials and standards. Recent achievements of note include the Avogadro Project,2 enabling the kilogram (kg) standard to be redefined, and the development of single-particle inductively coupled plasma mass spectrometry (ICP-MS), including reference materials for calibration.
The Organic Chemical Metrology Group is focused on identifying and quantifying organic species using mass spectrometric, chromatographic, nuclear magnetic resonance, and infrared spectroscopic techniques. It is responsible for (1) preparing and maintaining organic standards and reference materials and (2) improving existing analytical methods and developing new methods. It provides measurement services and develop quality assurance programs for organic analytes. In addition to core areas focusing on food science and forensics, it is also contributing to emerging areas, such as
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1 Carlos Gonzalez, NIST, 2020, “Chemical Sciences Division,” presentation to the panel, September 9.
2 Savelas Rabb, Inorganic Chemical Metrology Group, NIST, 2020, “The Avogadro Project,” presentation to the panel, September 29.
metabolite analysis (metabolomics), cannabinoid quantification, and PFAS (per- and polyfluorinated alkyl substances) standards and analysis.
The Gas Sensing Metrology Group evaluates, develops, and applies measurement technologies for the analysis of gaseous samples and maintains reference data and reference materials that are critically important for measurements of gaseous samples throughout industry, academia, and government. The group also constructs and deploys the NIST Standard Reference Photometer (SRP). The group collaborates with the Optical Measurements Group on the use of some impressive optical spectroscopy methodologies, which can be used for measurement of ultratrace gas levels and even for distinguishing isotopes of gasses.
The Chemical Informatics Group maintains reference databases containing both measured and computed values and carries out computations, simulations, and informatics studies that predict chemical and physical properties and provide a better understanding of complex systems. Recent projects of note include the development of FEASST (Free Energy and Advanced Sampling Simulation Toolkit), a suite of tools for enhancing bottom-up prediction of physical and chemical properties; LipidQC, a validation tool for lipidomics; and a variety of databases, including Visual Mass-Spec Share, Computational Chemistry Comparison, and Benchmark Database and the NIST ARPA-E Database of Novel and Emergent Adsorbent Materials.
The Chemical Process and Nuclear Measurements group brings together expertise and instrumentation to study time-dependent chemical phenomena and possesses a number of capabilities that are both rarely encountered and highly valuable. The group studies high-temperature diffusion coefficients, which are important for developing improved refrigerants. It has a longstanding expertise in studying the transport of lithium ions within batteries using neutron depth profiling, and has strength in the study of high-temperature chemical kinetics, which is important for developing improved gas processes, fire suppressants, and biofuels. The group has expertise in atmospheric chemistry (e.g., estimation of the lifetime of industrial pollutants in the atmosphere) and in measuring heterogeneous systems (e.g., aerosols and thin films). It has significant expertise in proteomics, metabolomics, and lipidomics, in partnership with Measurement Services and the Chemical Informatics Groups, and is working to integrate these into a generalized “OMICS” expertise.
The Biospecimen Science Group focuses on maintaining and operating the biorepository for NIST, primarily of marine life. The biorepository has over 100,000 specimens, which enables long-term tracking of pollutants as well as identification of emerging pollutants, and the group also maintains the cryogenic reference material preparation facility. The biorepository provides national and international importance not only as a place to store and track long-term and new contaminants, but also in establishing proper cradle-to-grave procedures for biospecimens and associated data. Staff are in South Carolina at the Hollings Marine Laboratory and have extensive collaborations with nearby institutions, including the National Oceanic and Atmospheric Administration and the South Carolina Department of Natural Resources
The Optical Measurements Group is a spin-off of the gas metrology group with a focus on developing optical sensing technologies—from the ultraviolet (UV) to the infrared (IR)—for identifying and measuring analytes, as well as collecting and disseminating reference data such as in the High Resolution Transmission Molecular Absorption Database (HITRAN). It performs core functions in quantifying and standardizing greenhouse gas measurements in the environment and is developing techniques to pin isotope ratio scales to SI units, thereby obviating the need for calibration. A notable recent achievement is the development and commercialization of a benchtop 14C (carbon-14) instrument for applications in forensic analysis, radiocarbon dating, and emissions monitoring.
The Biochemical and Exposure Science Group focuses on the impact of contaminants and pollutants on human and marine health at the endocrine, metabolic, and proteomic level. It operates the Center for Marine Debris Research in Hawaii in collaboration with Hawaii Pacific University, and the Hollings Marine Laboratory NMR spectroscopy and mass spectrometer facilities in South Carolina. Omics and NMR characterization are critical to its mission and it has current focus areas on PFAS and plastics. As part of the exposure program, it maintains 260 SRMs and, in addition to its established
activities, it is also part of the response team of major events, such as the Deepwater Horizon oil spill. The group is also developing best metrological practices for the marine plastics field. Further, the exposure program underpins other federal programs including the Centers for Disease Control and Prevention, the National Institutes of Health, and the Department of Defense. The two groups actively host undergraduates, graduate students, and postdocs through a variety of mechanisms and have seven publications in peer-reviewed journals, with some in high-impact journals.
Challenges and Opportunities
CSD is as noted organized into eight groups, some of them with more than one team. There was a lack of connection between many of the activities in CSD as presented. There is an opportunity for CSD leadership to spend the time crafting a story that would highlight the connections between all teams, or bin the teams into groups in such a way as to provide some level of connection. It may also be worth considering splitting the large groups that have more common alignment or putting some of the teams in other groups where there is alignment. This suggestion may help staff see their place in the organization more clearly. It would also enable CSD leadership to more concisely tell their story.
RECOMMENDATION 9-1: The Chemical Sciences Division (CSD) should consider administrative changes to give greater definition to connectivity among the division’s scientists, including binning the teams in CSD to make commonalities with other groups more apparent; and, as warranted, splitting larger divisions and aggregating the groups into new divisions where similarities are strongest.
PORTFOLIO OF SCIENTIFIC EXPERTISE
Accomplishments
There was scientific excellence in every area presented to the panel, and in some cases, this expertise was truly exceptional (e.g., spICP-MS [single-particle inductively coupled plasma mass spectrometry], gas metrology, and the preparation and maintenance of reference standards). There was also clearly growing expertise in the early-career staff. This expertise supported the technical programs very well, with demonstrated deep expertise, as well as broad expertise within the division, as well as within individuals within the division.
Beyond current expertise, there was an eagerness to embrace new technology areas. Bringing computations and data science to bear on experimental problems is a demonstration of this, as is the developing metrology of marine-based plastics.
Challenges and Opportunities
There appears to be an increasing number of activities in CSD without a corresponding increase in resources. This can put an organization at risk of burnout or not meeting deliverables. The MML does not appear to have a clear strategy for dealing with this challenging situation, which seems to lead to some angst among the workforce over funding and resources. There was a recent effort to “weed the garden” and remove some SRMs that were no longer selling or no longer profitable to maintain. The leadership may find it useful to carry out similar culls throughout the organization to identify potential cost savings. It may be helpful for CSD managers to network with their peers in industry, who have become very adept at cost saving measures in recent years, and who could be a good source of relevant best practices.
Retraining was also seen as a challenge for many—to either stay abreast of the field, or to reinvent themselves into a new area. If a sabbatical program in which more senior MML employees rotate to national laboratories, industry, or academia were possible and mutually beneficial, this could serve in retraining as well as increasing MML visibility. This “mixing” will undoubtedly lead to the attrition of some MML workers, but increasing the visibility may also have a two-way effect. Absent this, removing some of the barriers to working with outside people (industry), such as better accessibility to virtual teleconference software options, is essential.
RECOMMENDATION 9-2: The Chemical Sciences Division should evaluate its portfolio to determine the fit to Material Measurement Laboratory’s (MML’s) strategy with a view toward adoption of a “steady state”’ economic model in which new costs are paid for by pruning existing operations. Alternatively, MML could adopt a “pay as you go” model in which they would add new programs, instrumentation, employees, and so forth as new funds become available, or by intentionally pursuing external funding in strategic areas.
ADEQUACY OF FACILITIES, EQUIPMENT, AND HUMAN RESOURCES
Accomplishments
CSD is home to unique facilities, including the NIST Biorepository, the Facility for Adsorbent Characterization and Testing (FACT), and Neutron Activation for Elemental Analysis. In addition to specialized facilities and instrumentation, CSD also maintains a wide range of instrumentation for routine analyses. Recently, CSD has started to consider the benefits of shared facilities as a means to curtail costs.
Staff at CSD are top experts in what they do, and they manage legacy collections and work to improve performance of established measurement techniques while also developing new standards, sampling methods, and analytical techniques. Models in which scientists work at CSD while employed by other agencies, such as the Intergovernmental Personnel Act, provide an excellent means for expanding capabilities and research directions without incurring personnel costs. In particular, such mechanisms may provide a means for National Research Council postdocs to continue to perform research at CSD after their fellowship period without becoming a staff member.
FINDING: The Chemical Sciences Division has forged strong bonds with a number of federal agencies, industries, and academic institutions that facilitate research through access to specialized instrumentation and expertise. Regarding staff, the Intergovernmental Personnel Act and NRC postdocs program are examples of liaisons that are critical to collaborative research and the mission of CSD.
Challenges and Opportunities
In recent years, funding available for NIST operations—through the combination of government appropriation (including other agency [OA] funding), income from cooperative research and development agreements (CRADAs), and sale of reference materials—appears to have been flat, yet a variety of factors are contributing to escalating costs for running the division, including the following: ongoing expansion of programs and technology areas; ongoing addition of new instrumentation types; need to replace aging instrumentation; maintaining an expanding fleet of instrumentation; maintaining an aging physical plant and infrastructure for carrying out research; curating sample collections and databases that are not adequately provided for otherwise; and, lastly, escalating labor costs as labor rates rise and as seniority for existing workers increases.
Facilities and Equipment
The availability of space “to grow” is lacking in CSD, both at the main (Gaithersburg) facility and at the Hollings Marine Laboratory. More problematic is the fact that space is getting tight for existing programs. Notably, both the Gas Metrology and Biological Specimen groups noted that they are running out of space for storing gas and biological specimen samples. As these pertain to core functions of CSD, it is imperative to start formulating a plan now for what to do when capacity is reached.
Aging equipment was a common concern for CSD. There does not seem to be a clear path by which instrumentation is decided upon, acquired, maintained, and shared, but developing this plan is important going forward. It will be important that instrumentation be differentiated between that dedicated to a specific laboratory function (i.e., not-shared, typically due to specialization and/or because critical functionality could be compromised by open access) and general use. Centralization of general use instrumentation in a core facility would have the dual benefit of ensuring that instrumentation use is maximized while enabling maintenance and training to be conducted by a small cadre of core staff, thereby freeing up scientific staff to pursue research. Re-charge mechanisms may be considered as a means to offset routine maintenance and fund support staff. Looking at and adopting best practices in other industries and national laboratories could provide a way to do “more with less.” Scientists have the opportunity to take advantage of collaborations and user facilities to expand the access to instrumentation while reducing the need for a large capital outlay. Acquisition of instrumentation on credit is not a viable long-term strategy and is best employed only as a last resort. Decisions on new research directions must be considered in the context of existing infrastructure, with new directions requiring expensive capital outlays to be weighed against essential or core functions.
The Chemical Informatics Group noted a shortage of computational power available to it. Any infrastructure planning at higher levels of the organization might weigh the cost and merits of significant expansion of computational facilities against other approaches involving accessing existing computational resources through partner organizations. The group also pointed out that being at the cutting edge of this field relies on access to big data, which in the field of measurement science translates to having ready access to the results generated by high-throughput experimentation and high-throughput analysis, neither of which is a current strength within the organization. As building these capabilities will be both slow and costly, the team is urged to investigate opportunities for partnering with existing expertise in these areas to infuse current developments in this rapidly growing field with MML expertise.
The procurement process or what might be called the “business of government” is another factor that significantly reduces the ability of scientists to do work. It would be useful for the business arm to consider the value of lost research time that accrues when instruments and facilities remain un-repaired or critical parts/consumables are not available within a reasonable period of time.
FINDING: The appropriated funds out of general taxpayer revenues (the STRS is one such account) is for the purposes of performing research and preparing and maintaining standards. Bureaucratic processes can unnecessarily impede mission progress. Cost-benefit analysis that values time devoted to research can elucidate this. A survey of how staff spend their time could assist management in quantifying this loss.
RECOMMENDATION 9-3: The MML should create an instrumentation strategic plan as a useful mechanism to define the current status of instruments via a census (item, age, location, status, responsible person, availability) and prioritization of new instrumentation, as well as identify internal and external support (funds). The MML should also consider developing a plan for maintenance and eventual instrument replacement (where needed) as well as a means of relocating or repurposing underutilized resources.
Human Resources
Critical functions core to the NIST mission are in some cases handled by a very small group of individuals with unique capabilities. This cadre needs to be broadened to ensure retention of institutional memory. This could potentially be achieved by some degree of cross-training and/or rotations, thereby ensuring that key knowledge is not limited to a single set of hands. Broadening the capabilities is expected to lead to new ideas and projects as well as collaborations, making better use of the human capital.
NRC postdoctoral fellows would benefit from more mentoring and professional development opportunities. The fellows seem to be pre-occupied with finding a “path to permanency” at NIST rather than considering the training as a stepping-stone to different opportunities in academia, industry, etc. Formation of an alumni network that includes prior NRC postdocs who took different paths and were successful would provide a means for postdocs to explore the opportunity space, expand their network and find mentors. By the same token, since NRC postdocs are admitted based on an original research project, there is a perception that they are there to do “research” while permanent staff run the laboratories and perform core functions. Such core functions may not have a quantifiable output (such as papers). Publication output is often considered an empirical sign of success for postdocs, so the emphasis on research is understandable. However, opportunities for senior scientists to engage in research, and for NRC postdocs to engage in key laboratory functions, is important for professional development and for diversification of expertise.
DISSEMINATION OF OUTPUTS
Accomplishments
During the period 2017 to 2019, CSD produced approximately 170 external, peer-reviewed publications, 100 NIST reports, 12 data products, and 4 patents. The group produced 70 percent of NIST SRMs (1,000) and 64 reference photometers. In addition, CSD arranged one workshop (Food Safety), and CSD personnel served on 50 national and international standards committees, including 12 leadership positions.
Challenges and Opportunities
Publication output for a group of approximately 170 workers is lower than expected, although a number of employees in the group are working primarily on the preparation of SRMs, which leads to fewer publication opportunities. Nevertheless, the output of peer-reviewed publications seems to be lower than in the previous review period for this group (~2 publications/employee), warranting a closer look at the factors contributing to this decrease.
There is an opportunity for increasing awareness of the importance of the mission of CSD and MML to the science community within the United States as well as to the general public. The ability of CSD staff was impressive at conveying passion and a “big picture” perspective when describing their research, suggesting that CSD consider ways that some of this content can be packaged for presentation that would inform both experts and the general public—everything from scientific lectures to YouTube videos. Notably, the “Cover smart. Do your part. Slow the spread”3 you-tube video showing how masks limit airflow droplet ejection was a great example of bringing science to the people at a critical time. Note
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3 See NIST, 2020, “Cover Smart. Do Your Part. Slow the Spread,” video, June 12, https://youtu.be/sRIdkWKcRbo.
that while NIST has a YouTube channel, videos range from highly technical for professional scientists and engineers to highly accessible for the general public, with no clear notation for the intended audience.
The Food Safety Workshop4 in October 2019 was a clear success, but there would have been benefits to convening additional workshops during the 3-year period since the previous review. Going forward, an increasing number of shorter virtual workshops that address key areas of emerging concern linked to the CSD mission may be warranted. While no data were presented relating to CSD employees presenting their work at major scientific conferences, opportunities nonetheless exist for increasing the output of NIST by showcasing a select group of cutting-edge research results along with attending and presenting at major conferences (MRS, ACS, etc.)
Finally, there were opportunities for CSD members to collaborate more closely with other MML divisions and to play a greater role in articulating the MML mission to the outside world. There are also opportunities for CSD to develop stronger ties with the pool of NIST postdoc alumni—both NRC postdocs and NIST associate postdocs. This large cohort of researchers who know NIST well have now moved on into a variety of positions within large industry, government laboratories, small business, and academia. This offers a very valuable network to collect input on emerging areas of concern, problems of note, and feedback on the adoption and implementation of CSD and NIST efforts within the outside world. In addition, by celebrating this cadre of postdoc alumni, CSD would be clearly showing that there are pathways to successful careers for postdocs that lie outside of the NIST organization, which may help to alleviate some of the anxiety that was noted among the postdoc and early-career researchers who portrayed conversion of postdoc to a permanent NIST position as the most important criterion for success.
RECOMMENDATION 9-4: The Chemical Sciences Division (CSD) should remain in contact with postdocs (both National Research Council and Associate) and other categories of associates who have left CSD as a way of collecting input on emerging areas of concern, problems of note, and feedback on the adoption and implementation of CSD and Material Measurement Laboratory efforts.
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4 For further information, see NIST, “NIST Food Safety Workshop,” April 22, 2020, https://www.nist.gov/news-events/events/2019/10/nist-food-safety-workshop.
