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Chemical Sciences Division
The general objective of the Chemical Sciences Division is to provide measurement services, which encompasses standard reference data and computational tools, reference measurement procedures, quality assurance programs, and a wide range of reference materials (e.g., standard reference materials). This includes several databases and codes that are maintained and curated by the division. Over the past 8 years, the division has accommodated more than 4,500 technical inquiries related to standard reference materials, which originated from all fifty states, and 96 countries. Two additional areas with more restricted scope but a high level of significance include a standard reference photometer for ozone calibration, and the calibration of ozone and mercury vapor generators. Of the more than 1,000 standard reference materials generated and maintained by the National Institute of Standards and Technology (NIST), the Chemical Sciences Division is responsible for 76 percent of them, and handles 56 percent of the 29,000 standard reference material units sold annually. The large numbers of standard reference materials that are handled by the division are indicative of the importance of the NIST reference materials program, particularly within Chemical Sciences Division, whose leadership accurately describes the reference materials as indispensable core services to industry.
The motivation behind these activities is the need for regulatory rigor that is stipulated by legislation and by industry, which needs accurate measurement in order to be competitive. The work of the Chemical Sciences Division can be broadly divided into two categories: the production of standard reference materials and data, and research and development of new measurement methods and technologies. The production and research and development activities occurring within the Chemical Sciences Division is also motivated by the need to ensure the safety of food and pharmaceutical products.
The Chemical Sciences Division organization consists of 135 scientists and technicians, parsed into eight research groups. The organization has not appreciably changed compared to the past assessment, which was conducted in 2020. The panel believes that the fact that the organizational structure of the division has not changed is indicative that it is well organized to address its numerous functions and missions. The research groups are: 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.
The majority of the Chemical Sciences Division is situated at the Gaithersburg, Maryland, campus of NIST. There are, however, significant facilities at the Hollings Marine Laboratory (in partnership with the National Oceanic and Atmospheric Administration [NOAA]), the Center for Marine Debris Research (together with Hawaii Pacific University), and the NIST Synchrotron Science Group (at Brookhaven National Laboratory).
ASSESSMENT OF TECHNICAL PROGRAMS
The research conducted by the staff of the Chemical Sciences Division is of consistently high quality, at least as good as that done by other institutions in the United States and worldwide, and, in some cases, better. The uniqueness of the division’s missions and research, and the diverse range of the measurement science conducted, make a direct comparison with other institutions difficult. The division’s work is driven by stakeholder needs and industrial and academic stakeholders make extensive use of the
reference data, standard reference materials, measurement protocols, and instrumentation produced or curated by the division. The division actively benchmarks its work against other leading international metrology institutes to ensure the quality of its work. The breadth of the division’s work is challenging, but it has been able to achieve accuracy and precision in metrology that enable industry and other research institutions to conduct their functions.
Accomplishments
Inorganic Chemical Metrology Group
The Inorganic Chemical Metrology Group provides a wide range of measurement services that encompass reference measurement procedures, quality assurance programs, and reference materials. A particularly noteworthy example of the group’s activities is the work of the ozone measurement group, which is an excellent example of a unique, long-term research program that enables accurate ozone measurement by domestic and international extramural research groups. The group fabricates ozone generators coupled with spectrophotometers that enable calibration of secondary instruments. A network of 12 standard reference photometers is maintained, and 64 of these instruments have been deployed worldwide. It is worthwhile noting that this level of demand is insufficient for an instrument manufacturer to enter the market, however, the environmental community is dependent on these devices for ozone calibration (note that the Central Calibration Laboratory for ozone resides in the Gas Sensing Group). The research enables specification of National Ambient Air Quality Standards for ozone. Ozone measurement performance is benchmarked versus the Bureau International des Poids et Mesures, which is an international standards organization. The production of standard reference materials for air toxics, notably mercury, is also notable.
Organic Chemical Metrology
The Organic Chemical Metrology Group is focused on providing primary standard reference materials, quality assurance programs, and reference methods and tools that are critical for maintaining quality for food and nutrition products, clinical diagnostics, natural products, dietary supplements, environmental contaminants, and forensics. The group leverages its research via collaborations with other federal agencies like the Environmental Protection Agency, Federal Bureau of Investigation, U.S. Department of Agriculture, Food and Drug Administration, Centers for Disease Control and Prevention, National Institutes of Health, and a large number of non-governmental organizations that participate in the group’s quality assurance programs. A key objective is to enable stakeholders to make accurate chemical measurements that are needed for label requirements, regulatory limits, and product quality.
The production of creatinine standards in frozen human serum affords an impactful example, owing to the critical need for these standards by clinical and academic laboratories and manufacturers of in vitro diagnostic devices. This is important because creatinine concentration is an indicator of kidney function. Another noteworthy example is the generation of standard reference materials for perfluoro and polyfluoroalkyl substances (PFAS) which are critical for accurate measurement in environmental and biological samples. PFAS are important because they have been linked to adverse health effects involving metabolism, fertility, fetal growth, cancers, and immune system function and are a huge emerging pollutant problem for the United States (Fenton et al. 2021). The division also operates a cannabis laboratory, which is becoming increasingly important as more states legalize the drug.
Chemical Informatics Group
The Chemical Informatics Group’s objective is to use computational tools to study complex systems such as fluid behavior and CO2 adsorption. The group also maintains stable isotope and trace
element databases, and a library of materials, both of which are accessible to stakeholders with interests in food safety and environmental chemistry.
This group has demonstrated computational methods that could enable future collaboration with bench scientists, directly supporting experimental work. For example, the group has compiled libraries of X-ray absorption near-edge spectroscopy data for arsenic analysis, which directly support food safety. Research in organizing and comparing two-dimensional nuclear magnetic resonance data generated from monoclonal antibody characterization enables differentiation of oxidized samples, a significant contribution because of the importance of monoclonal antibody standards. Libraries of prompt gamma activation analysis spectra facilitate identification of a wide range of materials including coal and coke, oils, concrete, and forensic glass samples.
Molecular simulation and computation research including the Free Energy and Advanced Sampling Simulation Toolkit is an example of deploying a simulation capability to the extramural user community, which has resulted in impact that extends beyond NIST researchers. Simulations of monoclonal antibody solutions for the purpose of predicting physical properties are noteworthy, given that monoclonal antibody-based products account for 5 of the 10 top pharmaceuticals worldwide. The NIST Adsorption Database is also curated by the Chemical Informatics Group, which is applicable to CO2 capture and adsorption modeling that supports the climate strategic focus.
Gas Sensing Metrology Group
The objectives of the Gas Sensing Metrology Group are to (1) certify and disseminate gaseous standard reference materials, and (2) provide high quality SI-traceable gas measurements. The research conducted by this group provides benchmarks important for compliance with U.S. and state regulations related to environmental regulation, climate change issues, and fair trade issues. They are responsible for 68 standard reference materials, and the NIST Traceable Reference Material Program for Gas Standards.
The group provides ozone, mercury, and monoterpene gas reference materials. These activities are motivated by a number of domestic stakeholders that include the Environmental Protection Agency, the California Air Resource Board, NOAA, the National Aeronautics and Space Administration, and the U.S. specialty gas industry. A notable research emphasis is the development of a breath biomarker reference material, which has the potential to benefit both forensic and medical applications. Research to quantify CO2 adsorption to cylinder walls holds the potential to further improve accuracy.
Chemical Process and Nuclear Methods Group
The objective of the Chemical Process and Nuclear Methods Group is to provide metrology of chemical and physical transformations, with specific emphasis in heterogeneous catalysis, particle metrology, CO2 removal and conversion, and elemental analysis using neutron activation conducted by the NIST Synchrotron Science Group, located at Brookhaven National Laboratory and part of MML’s Materials Science and Engineering Division. The Chemical Process and Nuclear Methods Group’s research emphasizes measurement of rate constants for atmospherically relevant reactions, CO2 conversion reactions on surfaces, and the advancement of the measurement science of nanoplastics in water. The neutron activation research focuses on characterizing standard reference materials, specifically glass standard reference materials needed by the forensic science community. However, the reactor was shut down in 2021 following an incident and was back up to full operation at the time this report was drafted.
Optical Measurements Group
The Optical Measurements Group is focused on developing optical measurement methods with the intent to maintain the SI traceability of field instruments used by practitioners. The group’s research
emphasizes remote sensing of natural and anthropogenic species, emission monitoring, carbon cycle research, and atmospheric radiative transfer. Experimentally, the group pursues development of an ensemble of advanced laser-based spectroscopic measurement techniques. An overarching goal is to improve greenhouse gas sensing by removing physical artifacts and complex calibration chains.
Applications include SI-traceable isotopic ratios, specifically 13C/12C ratios of standard reference materials, and development of calibration-free 14CO2 concentration using bench-top cavity ringdown spectroscopy instrumentation. These techniques may be relevant to future regulations and are currently being used by industry stakeholders to verify claims of sustainable or “green” carbon sourcing. Methane emissions monitoring is also an area of significant research.
Biospecimen Science Group
Another important research capability is the NIST Biorepository and Cryogenic Reference Material Production Facility, which is situated in the Hollings Marine Laboratory and staffed by the Biospecimen Science Group. The group develops methods for generating cryogenic standard reference materials, and approaches for preserving those standards using advanced cryogenic storage technology to ensure stability and reproducibility. The standard reference materials support food quality and safety, and also environmental protection activities. The group is unique in its expertise, and standard curation capability and has unique laboratory capabilities.
Biochemical and Exposure Sciences Group
The Biochemical and Exposure Sciences Group maintains a capability both at the Hollings Marine Laboratory in Charleston, South Carolina, and at the Center for Marine Debris Research in Oahu, Hawaii. The Biological Responses subgroup, at the Hollings Marine Laboratory, is focused on understanding proteomic and metabolomic responses, a subject of interest to both governmental and industrial stakeholders. Challenges in the “omics” areas are the lack of standard reference materials for many proteins and metabolites that are important for identifying environmentally induced alterations in proteins and metabolites. This group is developing standard reference materials that are related to human health, including blood, urine, liver, and stool materials. Along with the standard reference materials, the omics groups are developing best practices for reporting proteomic and metabolomic responses.
The Plastic Pollution Measurements group is situated at the Hawaii Pacific University Center for Marine Debris Research. This group is involved with characterizing the growing volume of waste plastics in the oceans, emphasizing characterization of plastic micro- and nanoparticles. The group works to standardize measurement methods, and to produce plastics reference materials. These efforts enable identification of derelict fishing gear and monitoring plastics ingestion in seabirds, turtles, and fish. The group has cultivated a large number of academic, other government, and industrial partners with its research of polymer weathering, along with microplastics fate and transport.
Challenges and Opportunities
The following items represent opportunities to improve the quality of the technical programs and the ability of the organization to reach its stated technical objectives.
Safety
Several safety-related challenges were noted that are rooted in communication, facilities, and funding issues. Issues derived from facility problems are noted below in the “Budget, Facilities, Equipment, and Human Resources” section. There are several actions that would positively bear on the
Chemical Sciences Division’s safety posture. Placing placards outside of each laboratory specifying the laboratory’s hazards and the required safety behaviors and personal protective equipment requirements would increase safety visibility. Facility issues such as roof leaks, and equipment shortcomings, are increasing safety hazards. While some of these issues are intractable to MML because they are addressed by other parts of NIST, any efforts that MML can make, such as with gas sensors and alarms, would improve the situation. Another step that could improve the safety environment would be to collaborate with MML’s industrial partners to help strengthen MML’s safety program with things like root cause investigations and a near miss database.
Static Resources and the Increasing Demand for Standard Reference Materials
The development of new standard reference materials relies on the same staff, instrumentation, and facility resources that are needed for maintaining existing standard reference materials, resulting in difficulty in meeting the needs of both activities. The consequence is that staff members are oversubscribed. There may be opportunities to clarify prioritization of activities in order to balance incoming requests for new standard reference materials with maintenance of existing standard reference materials.
The pricing of the standard reference materials in some cases may not be commensurate with the cost of starting materials, instrumentation, and PhD staff time that are needed for production and technical support. Funding challenges result in a need to emphasize standard reference material production, which generates a revenue stream. However, production of existing standard reference materials impedes development of new standard reference materials that will be needed in the future. Working with the Office of Reference Materials to appropriately price materials may alleviate some prioritization conflicts.
Workflow Modernization
Workflow modernization could have a huge impact on the organizational resources and technical delivery on program objectives. More efficient, digitally enabled work processes could free significant time for staff to address new research. This is especially true considering that production of standard reference materials follows standard and repeatable workflows, making them a straightforward choice for data automation.
The committee noted success in the Biochemical and Exposure Sciences Group with a staff member whose research interests migrated into the data science and engineering space to build the “data plumbing” for the high-volume omics labs. It was indicated that this staff member is doing a rotation in the Office of Data and Informatics as a part of a rotational effort to transfer data engineering skills and culture throughout MML as well as showcasing the value of data engineering to the organization. Replicating the success of the Biochemical and Exposure Sciences Group “data plumbing” effort may well improve staff productivity and increase data stewardship skills across the Chemical Sciences Division.
NIST Center for Neutron Research Shut Down
An ongoing challenge is that the nuclear reactor that provides the neutron beamlines for the NIST Center for Neutron Research has not been available for research since February 2021. It was shut down following an incident in the reactor. It was restarted in March 2023, and is operating at low power for testing and training. However, the center plans to shut it down again in 2024 to upgrade the reactor.
Data and Chemical Informatics Group Alignment
The alignment of the Data and Chemical Informatics Group with the other Chemical Sciences Division groups having more direct program objectives (e.g., those delivering metrology expertise or standard reference materials, and standard reference data) is somewhat obscure. A closer alignment of the group with the bench chemists, who have clear alignment to program objectives, may be beneficial. A clearer understanding of whether the Data and Chemical Informatics Group is meant to support NIST metrology research or outside research is needed to appropriately manage the group’s portfolio.
Another potentially valuable function of the Data and Chemical Informatics Group would be to act as a focal point for Chemical Sciences Division-generated data, that could enable strategic development of data infrastructure in support of the on-going program areas. Prior MML assessment reports recommended increasing staff training to build a culture of “data as an asset,” but it does not appear that much progress has been made. In alignment with the leadership directive that the Data and Chemical Informatics group is to prioritize the support of MML researchers, implementing improved data extraction, transform, and load practices could be a very impactful activity. Note many researchers do not understand the value that the modeling team could bring to a program.
Conclusion 6-1: Enhanced benefits from the Data and Chemical Informatics Group may be realized by reviewing its alignment with the missions and objectives found in other areas of the Chemical Sciences Division. Clear delineation of intramural collaborative research versus independent research efforts may help clarify management of the group’s research portfolio. Further benefit could emerge from a more intentional communication of the capabilities and functions of the Data and Chemical Informatics Group to the broader Chemical Sciences Division and Material Measurement Laboratory community.
ASSESSMENT OF SCIENTIFIC EXPERTISE
Accomplishments
In many of the research areas being pursued within the Chemical Sciences Division, the scientific expertise of the staff is on a par or better than other laboratories, either domestic or internationally. Frequently, the division’s staff constitute a nearly singular repository of expertise in several technical areas, that is, other research institutions rely on expertise within the Chemical Sciences Division, and accordingly have not replicated it. Generally, the division’s scientific expertise is finely tuned to its technical programs.
An example of staff expertise is found in the group conducting primary ozone measurement and instrumentation fabrication for national metrology institutes across the globe. Additionally, Chemical Sciences Division expertise was recognized and called on by NOAA to generate marine samples and called on by ASTM International1 to develop methods for measuring CO2 in concrete. The division’s scientific expertise is strengthened by ongoing interactions with Bureau International des Poids et Mesures and other national metrology institutes. This ensures and builds the credibility of the Chemical Sciences Division staff among peer organizations worldwide. The panel endorses these interactions and continuing opportunities to maintain engagement with these organizations (i.e., support interactions, provide time for leadership roles, and travel support).
The publication rate of the Chemical Sciences Division staff is appropriate for the size of the organization, as noted in the “Effective of Dissemination Efforts” section.
The extremely broad scope of the Chemical Sciences Division’s technical programs require expertise and capability across many subdisciplines, which presents a staffing challenge for the division.
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1 Formerly known as the American Society for Testing and Materials.
This challenge can be addressed by intramural collaboration (i.e., with other MML groups), and by identifying extramural collaborators to fill gaps in expertise critical to an application area. The committee observed that the Chemical Sciences Division is adept at implementing this collaborative approach. An example of such an extramural collaboration partnership involved the need to develop methods for the improved microanalysis of glass, which emerged from the forensics community. The Chemical Sciences Division combined its in-house expertise in neutron activation analysis with fabrication expertise at Corning Glass to produce unique glass standards that have been used to calibrate instrumentation at local forensics laboratories, of sufficient quality to be admissible to courts of law.
Challenges and Opportunities
In multiple areas, the demand for standard reference materials and standard reference data is so great that staff lack the time to pursue improvements in production efficiency, measurement capabilities, or research. The Chemical Sciences Division leadership noted that the maintenance of hundreds of standard reference materials and measurement services results in “far too many tasks for too few staff,” an assertion backed by observations. The situation would normally motivate addition of new scientist- and technician-level staff; however, this solution is not easily implemented on account of budget constraints noted below. Without such changes, the ability of Chemical Sciences Division staff to remain ahead of the metrology needs of industry and provide timely research and materials may be compromised. The division has responded by cross training staff, which helps address staff redundancy vulnerability, but this is unlikely to overcome growing research capacity limitations.
Finding 6-1: The broad range of standard reference materials and standard reference data products, and the high volume of demand for those products, is close to exceeding the capacity of the staff to meet those demands. This leads to an over-extended span of research and lack of functional redundancy for many of the activities the staff undertake.
Recommendation 6-1: The Chemical Sciences Division should look for ways to add new scientist- and technician-level staff to continue to service the existing array of standard reference materials and free up staff resources to pursue development of new standard reference materials. In addition, the division should continue to emphasize staff cross training to ensure functional redundancy. The Chemical Sciences Division should continue to prioritize internal and external collaboration as a solution to maintaining the significant breadth and depth of expertise.
BUDGET, FACILITIES, EQUIPMENT, AND HUMAN RESOURCES
In fiscal year 2023 the Chemical Sciences Division’s budget was $35.561 million, comprising $23, 402 million from appropriations, $3.645 million from reimbursable work for other federal agencies, and $8.514 million from services such as providing standard reference materials and a working capital fund. It has 134 staff, comprising 94 scientists, 4 technicians, 6 support staff, and 30 associates.
Accomplishments
Chemical Sciences Division staff are enthusiastic, well informed in their metrology subdisciplines, and passionate about NIST’s purpose. These observations were manifest in a high level of motivation toward further the metrology research and a remarkable customer service attitude. Work was always clearly aligned to a valued motivation that they could clearly articulate.
Staff displayed the ability to quickly pivot to respond to emergent urgent needs aligned with their expertise (e.g., Mpox [see below] and PFAS). This was reported to be exciting and motivating to the
researchers, although these activities did put pressure on standard reference material production which often fell behind schedule as a result of responding to emergent needs.
The Chemical Sciences Division’s support of NIST’s diversity and inclusion principles is evidenced by things such as when the Biospecimen Science Group worked with local indigenous groups in Alaska and the Pacific Islands to gather samples in accordance with cultural guidelines.
Challenges and Opportunities
Budget
The essentially flat MML budget has challenged the organization in program execution. Increasing labor costs resulting from merit and cost of living adjustments increase the fraction of the budget allocated for labor, and decrease the fraction of the budget available for instrument refreshment and repair, and facility maintenance and modification. In addition, budgetary constraints limit the ability of Chemical Sciences Division leadership to hire staff and, in the longer term, to conduct significant succession planning.
Insufficient funding has impacted the capabilities needed to advance many of the different required technologies for existing MML missions and newer research areas like omics, chip manufacturing, biomaterials, PFAS, and microplastics. This problem was particularly apparent in the Inorganic Chemical Metrology Group, which relies on funding from sales of reference materials, requiring the group to prioritize standard reference material production and thus limiting the ability of the group to address new challenges.
It was noted that efforts on Mpox characterization were not explicitly funded, but nevertheless were required as part of the Chemical Sciences Division’s research scope. The division addressed the problem by moving resources and funding from other programs to the Mpox effort, which is unlikely to be a sustainable long-term approach.
Finding 6-2: Static funding levels have adversely impacted the ability of the Chemical Sciences Division to execute its mission owing to three factors: staff, whose costs have increased as a result of cost-of-living increases; instrument maintenance and refresh; and facility upkeep. Mission sustainability at current funding levels is likely to be problematic.
Staff—Span of Control and Adjustment to New Work Norms
The Chemical Sciences Division’s PhD staff are heavily involved with and sometimes entirely responsible for operational production of standard reference materials and other samples. These operations activities, both sample production and continued technical service to customers, preclude their ability to conduct research, outreach, and global leadership activities.
These challenges are consistent with the decrease in numbers of staff; as of the writing of this report in 2023, the Chemical Sciences Division had 135 staff members, which is a 20 percent decrease compared to 2020, when there were 170. The staff includes 35 associates, which consist of guest researchers from industry and academia, postdoctoral fellows, and students. Within the division, the fraction of associates appeared to be less than that for MML overall. A specific example is provided by the Organic Chemical Metrology Group, which is challenged by the need for additional staff; in several important program functions, the group relies on a single staff member. Two examples of research that was deprioritized because of the demands of standard reference material production include the development of a standard reference material for CO2 in seawater, and a breath standard of volatile organic compounds for medical diagnostics.
The limited staffing does not just affect the ability of the Chemical Sciences Division to conduct new research. In some cases, even production of mission-critical standard reference materials and other
samples is conducted by a single individual or using a single instrument. This presents a significant risk to the ability of the division to fulfill its current mission. The real-world commercial implications of this risk cannot be underestimated.
In a second illustrative example of razor thin staffing, a single staff researcher oversees the standards that enable quality assurance testing of infant formula for essentially all of the western world. Without these standards, industry suppliers cannot safely release infant formula to the public. Those efforts are in direct competition with responsiveness needed for the development of methods and standards for PFAS in food. Both of these high-profile high-importance endeavors rely on a single expert on staff with the skills to work on both areas. Additionally, the Gas Sensing Metrology Group previously had 4–5 people who were trained and skilled in making gas standards; now there is a single expert to complete this production. The commerce that depends on NIST would be adversely impacted by a supply shock caused by certification requirements, which are in turn dependent on NIST standards and methods that are reliant on a very small number of NIST staff.
Staff—Rebalancing
There may be opportunities for rebalancing staff so that technician-level personnel are conducting the bulk of the operational standard reference material production, which has the potential to improve cost efficiency, and would provide opportunities for the PhD staff to expand research and development activities. Cross-training of personnel and replication of unique facilities together with instrument investments could result in a more resilient and sustainable supply of standard reference materials, standard reference data, and other critical products.
Demands on the staff are exacerbated by the fact that National Research Council postdoctoral classes are shrinking, although this may be a transient phenomenon related to the COVID-19 pandemic that will rectify once MML staff are able to resume attendance at scientific meetings.
Another challenge is posed by the fact that some skill sets cannot be recruited. For example, metrology, standard reference materials, and standard reference data research are relatively unique to NIST and need to be taught to new NIST staff once onboard. This requires duplicating staff for some functions and teaching new staff unique skills; however, the budgetary constraints are not compatible with this approach.
Negotiating the new work environment may be challenging as a result of the need to achieve balance between the need to bring staff back to campus for certain types of work, reconditioning workspaces, and establishing a hybrid environment that encompasses both in-person work and telework.
Lastly, in the culture of the laboratory, standard reference material and standard reference data production operations have not historically been esteemed as highly as have the more basic measurement research and development activities, in part because the latter present more opportunity for publications and patents. However, there has been a noteworthy evolution in culture regarding the perceived hierarchy between standard reference material production and research within Chemical Sciences Division. The two objectives are now viewed as having more equal importance, as indicated by discussions with early career staff. Chemical Sciences Division leadership noted that promotion criteria were adjusted to reflect the equal importance of the two objectives. In addition to recognition, both production and research staff indicated a comparable sense of purpose and value. Maintaining this progress will be even more important if Recommendation 6-1 is pursued.
Instrumentation—Maintaining and Augmenting State of the Art
The ability of the staff to execute Chemical Sciences Division missions is increasingly impacted by dated instrumentation, which results from advances in the state of the art of instrumentation leaving current generations behind, and difficulties stemming from instrument upkeep. The committee observed several instances where instrument control and data acquisition were performed by computers using
operating systems that are no longer supported. This poses a risk to research functions that are relying on the outdated equipment, and likely poses barriers to the data availability across the Chemical Sciences Division. A specific example was the rebuild of an instrument that provides the certified measurements for the pH standards. The rebuild took 1.5 years, in part because the instrument was being operated using a year 2000-vintage computer, and exacerbated by the lack of staffing in the laboratory. The consequence was significant inefficiency owing to an instrument that needs to be replaced rather than repaired.
A second notable example of dated instruments is the nuclear magnetic resonance, mass, and optical spectrometers that are heavily relied on by the Organic Chemical Metrology group. Several instruments are no longer cutting edge, which will eventually erode the ability of the group in making state-of-the-art measurements. State-of-the-art analytical instrumentation is also an ongoing need for the Biochemical and Exposure Science Group focused on Chemical Metrology for Omics.
The problems are exacerbated by difficulty refreshing instrumentation, which is related to the high cost of investment in cutting-edge scientific equipment and maintenance. The staff noted that these problems are also aggravated by the business processes at NIST, particularly a slow and cumbersome procurement process.
Like most laboratory institutions that house state-of-the-art instrumentation, there is a historical culture of individual ownership of high-end equipment. This is understandable since it is desirable to have a single point of contact for cutting-edge spectrometers and microscopes. However, productivity can be impeded by an “ownership” culture that is uncomfortable with sharing facilities. The division is working on instilling a philosophy of broad access to instrumentation and facilities while ensuring their proper operation and maintenance.
All of the challenges discussed above will be exacerbated as competition between the needs of the existing program portfolio and scope of anticipated new work emerging from the CHIPS and Science Act of 2022.
Facilities
Chemical Sciences Division leadership noted an ongoing need for more laboratory space, an observation consistent with the division’s increasing scope of research. Lack of space availability constrains efforts to expand the division’s scope of work in research and standards. This is true both in Gaithersburg and in the Hollings Laboratory. The Biospecimen Science Group in particular is challenged by constraints on availability of storage space for its biorepository. All of the laboratory areas that were toured were fully used and did not have the capacity to readily take on more work. Creative approaches for increasing laboratory space may be needed.
The division’s leadership noted that problems with the physical laboratory facility continue to adversely affect the ability of the staff to successfully execute their diverse missions. Specifically mentioned were environmental controls, and areas where the roof is leaking. Facility repairs and renovations are slow and expensive. Aging laboratory facilities are continuing to display points of failure, which in some instances is impacting production and research activities.
In several instances the degradation and disrepair of laboratory facilities have led to the potential for compromised safety. For example, the oxygen depletion sensor in the gas sensing laboratory has not functioned for multiple years; the staff creatively installed a work-around system which does alarm locally in the event of an uncontrolled gas release. However, the work-around system doesn’t notify site security. A second example is in the cylinder storage room, which has a ceiling leak that has persisted for several years, causing valves to corrode and covers to stick on the gas cylinders. Potential safety hazards include gas leaks and upset cylinders resulting from the need for augmented force to overcome cap and valve seizure resulting from corrosion. The problem also has the potential to destroy inventory and invalidate calibrations.
The information gathering for this assessment concluded that NIST’s buildings and infrastructure are outdated, to the extent that a normal level of maintenance is inadequate to keep facilities functional.
Problems with facilities are exerting a negative impact on the ability of staff to meet mission objectives. In addition, the inventory of critical standard reference materials is put at risk by facilities conditions that compromise their quality. When analytical measurements require controlled temperature and humidity, generation of valid measurement data can be compromised, resulting in significant delays in projects.
Laboratory procurement processes were cited by staff as an administrative impediment. A specific example involved the procurement of creatinine, a required ingredient in at least two standard reference materials (creatinine, and creatinine in frozen human serum) that are prepared up to 3 years in advance of anticipated inventory depletion. Lack of administrative support staff for purchasing necessitated involvement of scientific staff. The combination of a slow procurement process and a bad lot of creatinine from a supplier resulted in the inventory of the standard reference material being exhausted, with subsequent complaints from industry customers. The problem impacted both industry stakeholders and the research agenda of the scientific staff.
EFFECTIVENESS OF DISSEMINATION EFFORTS
Accomplishments
The Chemical Sciences Division uses a variety of approaches for disseminating information and technology transfer. The committee believes that with regards to the stakeholders, the dissemination approaches are effective. The Chemical Sciences Division leadership is keenly attuned to the use of the division’s products and employs a number of measurement and modeling tools that enable evaluation of the accuracy and precision of standard reference data, and the fidelity of standard reference materials. The division aggressively monitors analytical performance in the measurement of component concentrations in gas mixtures, organic, and inorganic species in many matrices. Accuracy and precision are compared with results from a number of other national metrology institutes. These comparisons provide invaluable benchmarking, a basis for confidence in the standard reference material and standard reference data products NIST generates.
Publications
As noted above, the publication rate of the Chemical Sciences Division staff is appropriate for the size of the organization. From the beginning of 2022 through approximately the midpoint of 2023, the Division generated 97 publications and 242 conference or seminar publications. This level of productivity is noteworthy given that research and the resulting publications must be balanced together with the production of data, standards, materials, and quality control programs that the division also produces.
The Chemical Sciences Division provides excellent support for publication opportunities to maintain and enhance reputation of the staff and the Division, to disseminate information products, and to build staff expertise, particularly among more junior staff members and postdocs. It is very important that this support be continued.
Outreach
The Chemical Sciences Division exhibits good support for staff outreach activities to the technical community, which is impactful for communicating data and standards products to the stakeholder communities, and to anticipate future needs. Examples include conference attendance—which had been on hold during the pandemic but is now becoming a routine activity for the scientific staff—and organizing workshops, specifically for planning and coordination. Other activities might be described as workforce building efforts, which involves training of regulatory employees. Another commendable observation is the Biospecimen Science Group report on best practices for biobanking. These actions increase the impact of each research project.
A noteworthy example is seen in the gas sensing group, which is pursuing transfer of some standards productions out of NIST to the specialty gas industry. This action would diversify the supply of these standard reference materials and would reduce the need for their production within the Chemical Sciences Division. If successful, the transfer process will be a model for moving the production of other standard reference materials from the Chemical Sciences Division to outside stakeholders, which would free up staff and facilities needed for generating new data and standard reference materials. Similarly, the Biochemical and Exposure Science Group on Oahu has a strong partnership with Hawaii Pacific University, which serves as a vetted recipient for Chemical Sciences Division technology once development is complete.
Chemical Sciences Division support for industry workshops serves as an effective dissemination strategy. For example, staff from the neutron activation group led several workshops per year and initiated a strong collaboration with NAATBatt, an international battery manufacturer organization. These and other forms of industry engagement are critical to support NIST’s mission by listening well enough to anticipate the measurement needs of the future.
Challenges and Opportunities
Universities and other government agencies accounted for well over half of the Chemical Sciences Division collaborations featured by leadership during the assessment, suggesting that research originating from industry is funneled through academic and government entities. This could mean that in many cases, MML may be one layer removed from direct industry partners, which could impede its understanding of and alignment with stakeholder needs, limit Chemical Sciences Division’s ability to transfer standard reference material production out to industry and obscure the size of Chemical Sciences Division’s impact on industrial commercialization organizations. If possible, more direct partnerships with industry could provide better visibility into the needs of industry stakeholders and increase Chemical Sciences Division’s impact.
Research in the application of machine learning to Chemical Sciences Division’s work is highlighted in its publications. However, it is unclear how this research is generalized to platform-level tools, and how it is more broadly promoted. An example is the Free Energy and Advanced Sampling Simulation Toolkit for Monte Carlo simulations, which is recognized by industry. The socialization of this toolkit could serve as a template for how to make software products more broadly available.
There is an opportunity for expanding the use of impact metrics, to both advocate for MML as well as recognize achievements of their staff. Several leaders noted that depending on where a standard reference material falls in the supply chain, it may have few sales but high significance (e.g., a standard reference material that has low demand, but is critical for maintaining accurate measurement for pharmaceutical or food products).
REFERENCE
Fenton, S.E., A. Ducatman, A. Boobis, et al. 2021. “Per- and Polyfluoroalkyl Substance Toxicity and Human Health Review: Current State of Knowledge and Strategies for Informing Future Research.” Environmental Toxicology and Chemistry 40(3):606–630.