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DOE OSTI2022

Allometric, Growth, and Biomass Estimation Models for Acacia dealbata Link.: A Case Study in Serra da Estrela Natural Park (Portugal)

Allometric, growth, and biomass estimation models for the quantification of missing parameters in trees are widely used to estimate the productivity of a stand. However, regarding species with lower economic interest, or exotic invasive species, the creation of these tools did not occur in the same way as for other species, lacking the development of relationships to allow a deeper study of these species. Thus, data were collected in a settlement of Acacia dealbata Link. in Portugal, in an area known for the current infestation of this species. After a bibliographic review, some of the identified models were tested to select those who best fit the characteristics of this stand, which were used to develop relationships that, based on the data collected, would be able to estimate parameters, such as height, volume, or mass. It was found that the models established, at least for the initial 20 years of the life of the trees, followed close to a linear model. However, the model still presents some weaknesses. For being considered an invasive species in Portugal, A. dealbata is frequently controlled, and for this reason it is very difficult to find trees older than 20 years.

Nunes, Leonel J. R. (ORCID:0000000154048163)↗

DOE OSTI2013

Mixed-Isotope Labeling with LC-IMS-MS for Characterization of Protein–Protein Interactions by Chemical Cross-Linking

Chemical cross-linking of proteins followed by proteolysis and mass spectrometric analysis of the resulting cross-linked peptides can provide insights into protein structure and protein-protein interactions. However, cross-linked peptides are by necessity of low stoichometry and have different physicochemical properties than linear peptides, routine unambiguous identification of the cross-linked peptides has remained difficult. To address this challenge, we demonstrated the use of liquid chromatography and ion mobility separations coupled with mass spectrometry in combination with a heavy-isotope labeling method. The combination of mixed-isotope cross-linking and ion mobility provided unique and easily interpretable spectral multiplet features for the intermolecular cross-linked peptides. Application of the method to two different homodimeric proteins - SrfN, a virulence factor from Salmonella Typhimurium and SO_2176, a protein of unknown function from Shewanella oneidensis- revealed several cross-linked peptides from both proteins that were identified with a low false discovery rate (estimated using a decoy approach). A greater number of cross-linked peptides were identified using ion mobility drift time information in the analysis than when the data were summed across the drift time dimension before analysis. The identified cross-linked peptides migrated more quickly in the ion mobility drift tube than the unmodified peptides.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Automated Data Review of Analytical Laboratory Results at Los Alamos National Laboratory - 20299

Newport News Nuclear BWXT-Los Alamos, LLC (N3B) collects samples in support of the U.S. Department of Energy's (DOE) Office of Environmental Management (EM) Los Alamos Legacy Cleanup Contract (LLCC). N3B receives and reviews over 1.6 million sample data points annually in support of various ongoing environmental monitoring and remediation projects of the LLCC. N3B must demonstrate and document that reported external analytical laboratory data produced for the LLCC are of sufficient quality to fulfill their intended purpose and to support defensible decision making as described in EPA QA/G4 Guidance for the Data Quality Objectives Process 1994. In 2018, N3B assumed management of the LLCC along with the Environmental Information Management (EIM) database that contains all historical and current environmental data associated with the LLCC. The entire EIM database is shared between N3B, Triad National Security, LLC (Triad), and New Mexico Environment Department (NMED). These three parties jointly manage the database, its configuration, and changes / updates. All environmental data that are entered into EIM are updated and available, on a daily basis, in the linked public database Intellus New Mexico (Intellus). The quality and defensibility of the environmental data generated from sampling activities is a key component of an effective remediation process. Providing quality data is accomplished through a data assessment process that includes examination, verification, and validation. Examination is the assessment of completeness of the deliverables, identification of any reporting errors, and determining the usability of the data based on the laboratory's evaluation of its data as described in the case narrative received with the data. Verification consists of an evaluation of the Electronic Data Deliverables (EDD) data report to determine the extent to which the external analytical laboratories met method and contract-specific quality control and reporting requirements. Validation consists of determining the data quality and the extent to which the external analytical laboratories accurately and completely reported all sample and quality control results and satisfied all contract requirements. EIM contains an automatic Data Validation Module which performs automated data review (DVM ADR). DVM ADR is a tool to assist in the validation process. When DVM ADR is used in conjunction with manual examination of sample data packages, the combination of the two will meet and exceed the requirements of verification. N3B recognized an opportunity for process improvement, focusing on DVM ADR configuration and enhancements in EIM. Testing EIM's configuration provided proof of the DVM ADR's capabilities and flexibility to accurately perform routine data checks based on analytical methods and regulatory requirements. In addition, the DVM ADR module was improved through enhancements for all analytes, particularly upgrades for radiochemistry data. Extensive testing of the DVM ADR module occurred using EDDs from actual laboratory analyses on the EIM testing site. During this process, N3B manipulated EDD information to verify that the actual outcomes matched the expected outcomes. The results of this testing were shared with the database architects, and configuration improvements were identified to address these results. During this process, N3B identified that the radiochemical DVM ADR capabilities were underutilized, and so enhanced the DVM ADR functionality with respect to radioanalytical assessment. N3B environmental data uploads to Intellus on a daily basis from EIM, once the analytical data undergoes examination and verification. As such, it is important to have a high level of confidence in the quality and defensibility of the data. The process of manual examination, along with the DVM ADR, in conjunction with full validation of a percentage the data specified through the Data Quality Objectives greatly increases efficiency of data review and confidence level of the quality of the data, and gives the project managers, governmental offices, and the public expedited access to high-quality data. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-Ray Absorption Spectroscopy Data by Machine Learning

Thermal properties of actinides in molten salts are linked to the strongly disordered local environment of actinide ions. Here, we illustrate both the limitations of the commonly used fitting method for analysis of extended X-ray absorption fine structure (EXAFS) spectra in molten UF 4 and a possible solution using an "objective neural network - EXAFS" (ONNE) method. ONNE provides both extraction of the pair distribution function, as validated by its application to the EXAFS spectra calculated on molecular dynamics trajectory, and the EXAFS data reconstruction. The ONNE analysis of the molten UF4 has revealed reduction of the first nearest neighbor U-F coordination number, expansion of the U-F bond length and smaller contribution to the second shell compared to its crystalline counterpart. This method is therefore an attractive alternative to conventional EXAFS analysis and molecular dynamics simulations for studies of disordered environment of actinides in molten salts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

The Azospirillum brasilense Core Chemotaxis Proteins CheA1 and CheA4 Link Chemotaxis Signaling with Nitrogen Metabolism

Bacterial chemotaxis affords motile bacteria the ability to navigate the environment to locate niches for growth and survival. At the molecular level, chemotaxis depends on chemoreceptor signaling arrays that interact with cytoplasmic proteins to control the direction of movement. In Azospirillum brasilense , chemotaxis is mediated by two distinct chemotaxis pathways: Che1 and Che4. Both Che1 and Che4 are critical in the A. brasilense free-living and plant-associated lifestyles. Here, we use whole-cell proteomics and metabolomics to characterize the role of chemotaxis in A. brasilense physiology. We found that mutants lacking CheA1 or CheA4 or both are affected in nonchemotaxis functions, including major changes in transcription, signaling transport, and cell metabolism. We identify specific effects of CheA1 and CheA4 on nitrogen metabolism, including nitrate assimilation and nitrogen fixation, that may depend, at least, on the transcriptional control of rpoN , which encodes RpoN, a global regulator of metabolism, including nitrogen. Consistent with proteomics, the abundance of several nitrogenous compounds (purines, pyrimidines, and amino acids) changed in the metabolomes of the chemotaxis mutants relative to the parental strain. Further, we uncover novel, and yet uncharacterized, layers of transcriptional and posttranscriptional control of nitrogen metabolism regulators. Together, our data reveal roles for CheA1 and CheA4 in linking chemotaxis and nitrogen metabolism, likely through control of global regulatory networks.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Phase I - Smart Grid Data Access Pilot Program: Utilizing STEM Education as a Catalyst for Residential Consumer Decision Making and Change

Under Phase I of the Smart Grid Data Access Pilot Program, the Gulf of Maine Research Institute (GMRI) partnered with Central Maine Power (CMP), and the Maine Mathematics and Science Alliance (MMSA) and engaged key vendors Tilson Government Services, LLC (Tilson), and Image Works to demonstrate the efficacy of PowerHouse, an interactive online learning environment linking middle school students with their home electricity consumption data provided through CMP’s Advanced Metering Infrastructure (AMI). The goal of the program is to harness the power of youth to alter home energy consumption behaviors using AMI data. Successful programs aimed at smoking cessation, recycling, and seat belt use have demonstrated the power of young people to influence household behaviors. In an era of increasing concern about energy costs, availability, and human impacts on global climate, GMRI sought to demonstrate the effectiveness of a student-focused approach to understanding and managing household energy use. We also sought to contribute to a solid foundation of science-literate students who can analyze evidence to find solutions to increasingly complex energy challenges.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2015

1WHSP: An IR-based sample of ~1000 VHE γ -ray blazar candidates

Context. Blazars are the dominant type of extragalactic sources at microwave and at γ-ray energies. In the most energetic part of the electromagnetic spectrum (E > ≳ 100 GeV) a large fraction of high Galactic latitude sources are blazars of the High Synchrotron Peaked (HSP) type, that is BL Lac objects with synchrotron power peaking in the UV or in the X-ray band. Building new large samples of HSP blazars is key to understand the properties of jets under extreme conditions, and to study the demographics and the peculiar cosmological evolution of these sources. Aims. HSP blazars are remarkably rare, with only a few hundreds of them expected to be above the sensitivity limits of currently available surveys, some of which include hundreds of millions of sources. To find these very uncommon objects, we have devised a method that combines ALLWISE survey data with multi-frequency selection criteria. Methods. The sample was defined starting from a primary list of infrared colour-colour selected sources from the ALLWISE all sky survey database, and applying further restrictions on IR-radio and IR-X-ray flux ratios. Using a polynomial fit to the multi-frequency data (radio to X-ray) we estimated synchrotron peak frequencies and fluxes of each object. Results. We assembled a sample including 992 sources, which is currently the largest existing list of confirmed and candidates HSP blazars. All objects are expected to radiate up to the highest γ-ray photon energies. In fact, 299 of these are confirmed emitters of GeV γ-ray photons (based on Fermi-LAT catalogues), and 36 have already been detected in the TeV band. The majority of sources in the sample are within reach of the upcoming Cherenkov Telescope Array (CTA), and many may be detectable even by the current generation of Cherenkov telescopes during flaring episodes. The sample includes 425 previously known blazars, 151 new identifications, and 416 HSP candidates (mostly faint sources) for which no optical spectra is available yet. The full 1WHSP catalogue is on-line at http://www.asdc.asi.it/1whsp/ providing a direct link to the SED building tool where multifrequency data for each source can be easily visualised.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Fault-tolerant bandwidth reservation strategies for data transfers in high-performance networks

Many next-generation e-science applications need fast and reliable transfer of large volumes of data with guaranteed performance, which is typically enabled by the bandwidth reservation service in high-performance networks. One prominent issue in such network environments with large footprints is that node and link failures are inevitable, hence potentially degrading the quality of data transfer. We consider two generic types of bandwidth reservation requests (BRRs) concerning data transfer reliability: (i) to achieve the highest data transfer reliability under a given data transfer deadline, and (ii) to achieve the earliest data transfer completion time while satisfying a given data transfer reliability requirement. We propose two periodic bandwidth reservation algorithms with rigorous optimality proofs to optimize the scheduling of individual BRRs within BRR batches. The efficacy of the proposed algorithms is illustrated through extensive simulations in comparison with scheduling algorithms widely adopted in production networks in terms of various performance metrics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Energy Data Management Manual for the Wastewater Treatment Sector

Energy efficiency has become a higher priority within the wastewater treatment sector, with facility operators and state and local governments ramping up efforts to reduce energy costs and improve environmental performance. Across the country, municipal wastewater treatment plants are estimated to consume more than 30 terawatt hours per year of electricity, which equates to about $2 billion in annual electric costs. Electricity alone can constitute 25% to 40% of a wastewater treatment plant’s annual operating budget and make up a significant portion of a given municipality’s total energy bill. These energy needs are expected to grow over time, driven by population growth and increasingly stringent water quality requirements. The purpose of this document is to describe the benefits of energy data management, explain how it can help drive savings when linked to a strong energy management program, and provide clear, step-by-step guidance to wastewater treatment plants on how to appropriately track energy performance. It covers the basics of energy data management and related concepts and describes different options for key steps, recognizing that a single approach may not work for all agencies. Wherever possible, the document calls out simpler, less time-intensive approaches to help smaller plants with more limited resources measure and track energy performance. Reviews of key, publicly available energy-tracking tools are provided to help organizations select a tool that makes the most sense for them. Finally, this document describes additional steps wastewater treatment plant operators can take to build on their energy data management systems and further accelerate energy savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Heat exposure and maternal stress: evidence from the GRAPHS pregnancy cohort in Ghana

Heat exposure has been linked to psychosocial stress, an established antecedent of perinatal depression; however, evidence on heat-related stress during pregnancy in sub-Saharan Africa remains limited. We analyzed psychosocial stress scores and covariate data from the Ghana Randomized Air Pollution and Health Study, linking daily maximum and minimum shaded wet bulb globe temperature (WBGT) metrics to participants’ stress scores derived from the Crisis in Family Systems-Revised Life Events Questionnaire. We evaluated associations using ordinal logistic regression of pregnancy-average and trimester-average exposures and distributed lag non-linear models (DLNMs) to assess time-varying associations across gestation. Higher average maximum WBGT exposure across pregnancy was associated with increased odds of higher psychosocial stress; each 1 °C increase in maximum WBGT was associated with 64% higher odds of belonging to a higher stress category (OR = 1.64; 95% CI = 1.17–2.31; p = 0.0040). In trimester-average models, higher first-trimester maximum WBGT was also associated with higher stress (OR = 1.44; 95% CI = 1.15–1.81; p = 0.0014). DLNMs suggested that relatively cooler daily maximum WBGT values (25th percentile) were associated with decreased odds of stress in early pregnancy, whereas extreme daily maximum WBGT values (99th percentile) showed a pattern consistent with increased odds of stress in mid-to-late gestation. These findings highlight gestational windows in which heat exposure may influence stress, emphasizing the need for further research into underlying mechanisms and effective interventions to protect maternal mental health in heat-vulnerable settings.

White, Lewis [Columbia University] (ORCID:00090005↗

DOE OSTI2017

Is the Supporting Information the Venue for Reproducibility and Transparency?

Rudshteyn, Benjamin↗

DOE OSTI2017

Is the Supporting Information the Venue for Reproducibility and Transparency?

Making research data, software, and data processing tools readily available to the public could significantly enhance the impact of scientific publications. Openness and transparency could address reproducibility concerns and accelerate scientific progress.(1, 2) While archives and repositories would be preferable for securing data in the long term, the Supporting Information (SI) already allocates significant space to provide auxiliary files, links, and essential information needed to make scientific findings immediately reproducible as well as data processing protocols and numerical procedures executable. Furthermore, the SI document could ensure that data that might not fit in the tight confines of a journal article lives online even when laboratories move on to other projects, close, and lose track of their data. The change for openness and transparency might be difficult to embrace, depending on the specific nature of the project. Nevertheless, the trend to make raw research data and open-source software packages available to the public has been building steady momentum. Openness in research data and software sharing is already making transformative contributions to the communication of research findings, critical for ensuring reproducibility as well as training of the next generation of scientists.

Rudshteyn, Benjamin↗

DOE OSTI2017

Is the Supporting Information the Venue for Reproducibility and Transparency?

Rudshteyn, Benjamin↗

DOE OSTI2022

UAE6 - Wind Tunnel Tests Data - UAE6 - Sequence Q - Raw Data

Sequence Q: Dynamic Inflow (P) This sequence was designed to characterize the dynamic inflow variation using the five-hole probes that extend upwind of the leading edge of the blade. This test sequence used an upwind, rigid turbine with a 0° cone angle. The wind speeds ranged from 5 m/s to 15 m/s, and data were collected at a 0° yaw angle. The rotor rotated at 72 RPM. Blade and probe pressure measurements were collected. The teeter dampers were replaced with rigid links, and these two channels were flagged as not applicable by setting the measured values in the data file to -99999.99 Nm. The teeter link load cell was pretensioned to 40,000 N. The blade pitch angle was changed from the initial tip pitch angle to the final tip pitch angle at the maximum rate of 67°/s. This angle was maintained for the specified delay time duration. Then the blade was pitched back to the initial pitch angle and held for the specified hold time. This was repeated 20 times. The campaign at 15 m/s was aborted early due to excessive low-speed shaft torque loads. The file length varied depending on the time required to obtain 20 pitch cycles for the specified range of angles. The name convention was the standard format, except for the short campaigns collected to ascertain the functionality of the instrumentation. These points were collected at a 3° pitch angle and use the characters REF in the four digits that normally represent yaw angle.

17 WIND ENERGY↗

DOE OSTI2012

National Geothermal Data System: A Geothermal Data System for Exploration and Development

Geothermal-relevant geosciences data from all 50 states (www.stategeothermaldata.org), federal agencies, national labs, and academic centers are being digitized and linked in a distributed online network funded by the U.S. Department of Energy Geothermal Data System (GDS) to foster geothermal energy exploration and development through use of interactive online ‘mashups,’data integration, and applications. Emphasis is first to make as much information as possible accessible online, with a long range goal to make data interoperable through standardized services and interchange formats. A growing set of more than thirty geoscience data content models is in use or under development to define standardized interchange formats for: aqueous chemistry, borehole temperature data, direct use feature, drill stem test, seismic event hypocenter, fault feature, geologic contact feature, geologic unit feature, thermal/hot spring description, metadata, quaternary fault, volcanic vent description, well header feature, borehole lithology log, crustal stress, gravity, heat flow/temperature gradient, permeability, and feature description data like developed geothermal systems, geologic unit geothermal characterization, permeability, production data, rock alteration description, rock chemistry, and thermal conductivity. Map services are also being developed for isopach maps, aquifer temperature maps, and several states are working on geothermal resource overview maps. Content models are developed based on existing community datasets to encourage widespread adoption and promulgate content quality standards. Geoscience data and maps from other GDS participating institutions, or “nodes” (e.g., U.S. Geological Survey, Southern Methodist University, Oregon Institute of Technology, Stanford University, the University of Utah) are being supplemented with extensive land management and land use resources from the Western Regional Partnership (15 federal agencies and 5 Western states) to provide access to a comprehensive, holistic set of data critical to geothermal energy development. As of May 2012 , we have nearly 37,000 records registered in the system catalog, and 550,075 data resources online, along with hundreds of Web services to deliver integrated data to the desktop for free downloading or online use. The data exchange mechanism is built on the U.S. Geoscience Information Network (USGIN, http://usgin.org and http://lab.usgin.org) protocols and standards developed as a partnership of the Association of American State Geologists (AASG) and U.S. Geological Survey (USGS). Keywords Data

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

DASH Slow Strain Rates from Brady Hot Springs Geothermal Field during PoroTomo Deployment Period

This submission contains slow strain rates summed to radians over 30 second intervals [rad/s] derived from horizontal distributed acoustic sensing measurements (DASH) of Brady geothermal field during PoroTomo deployment (2016-Mar-14 to 2016-Mar-26). There is one file corresponding to each day written in *.mat format for use with Matlab. The format for the binary Matlab .mat files are defined at: https://www.mathworks.com/help/pdf_doc/matlab/matfile_format.pdf. One such file includes the following variables: 'flist': list of raw DASH files used in the summation 'time_tag_mdt': sample time tag in datetime format with hours given in 24-hr format (yyyy/MM/dd HH:mm:ss.SSSSSSS) 'time_tag_uts': sample time tag in Unix time 'strain_rate_summed_over30s_in_radians_per_second': slow strain rates summed over 30 second intervals in units rad/s 'sample_standard_deviation_in_radians_per_second': corresponding sample standard deviation of slow strain rates in units rad/s The PoroTomo final technical report, raw DASH data, and software repository are also available through the links below.

15 GEOTHERMAL ENERGY↗

DOE OSTI2019

Tafel Fitter v1.5

This program a new physical insight regarding efforts to evaluate electrochemical catalysts being developed for electrochemical energy conversion and storage. In particular, we ask: The methodology described here offers a solution to the problem of how to conduct Tafel analysis, which is used in determining electrocatalyst performance, in a quantitative manner, rather than through the qualitative guesswork it currently requires. This enables the measurement of electrocatalyst Tafel slopes and their associated parameters in a way that avoids the introduction of researcher bias, a problem to which current methods of Tafel fitting are prone. This procedure should significantly improve the ability of researchers working in the field of electrochemical energy conversion to rate and compare the catalyst materials being developed, advancing the characterization toolkit available to experimental electrochemists. This work is born out of our general hypothesis that it should be possible to determine the proper regions for unambiguously fitting Tafel data by applying some set of physical constraints that link aspects of a Tafel plot to its corresponding J-V polarization curve. This algorithm applies such constraints and achieves the extraction of Tafel slopes in a wholly quantifiable and reliable fashion. Verification of this approach is achieved by pairing the theory with experiment, as the algorithm was tested using experimentally acquired data of three distinct, electrochemical reactions: platinum hydrogen evolution, iridium-catalyzed oxygen evolution, and platinum-catalyzed dioxygen reduction. For each of these cases, the algorithm predicts the same Tafel slope as those reported in long-established bodies of electrochemical literature, results suggesting the general applicability of this method for determining electrocatalyst Tafel slopes.

Agbo, Peter↗

DOE OSTI2022

U.S. Wind Siting Regulation and Zoning Ordinances

A machine readable collection of documented wind siting ordinances at the state and local (e.g., county, township) level throughout the United States. The data were compiled from several sources including, DOE's Wind Exchange Ordinance Database (Linked in the submission), National Conference of State and Legislatures Wind Energy Siting (also linked in the submission), and scholarly legal articles. The citations for each ordinance are included in the spreadsheet. This data is an updated to a previously developed database of wind ordinances found in OEDI Submission 1932: "U.S. Wind Siting Regulation and Zoning Ordinances"

analysis↗