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DOE OSTI2024

Sensitivity Analysis for the Component Design App: Analysis of Success Assured Data

A new tool has been developed to perform variance-based global sensitivity analysis (VBGSA) on data from a set-based concurrent engineering software called Success Assured (SA). The tool is part of a digital component design app, which is currently in production as an Accelerated Digital Engineering Pathfinder at Sandia National Laboratories. When working with complex digital models, it is important to understand relationships between inputs and outputs, i.e., how “sensitive” model outputs are to changes in model inputs. After extensive research and trials of various sensitivity analysis methods, it was determined that estimation of Sobol’ indices for VBGSA with Monte Carlo simulation, paired with simple surrogate models, produces the best results for SA data. This tool increases understanding of SA models and streamlines the creation of SA datasets. This report details the methodology and implementation of this sensitivity analysis tool so others can understand it and implement it.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Search for the 𝐾 𝐿 → 𝜋 0 ⁢$𝜈⁢\bar{𝜈}$ Decay at the J-PARC KOTO Experiment

We performed a search for the 𝐾 𝐿 → 𝜋 0 ⁢$𝜈⁢\bar{𝜈}$ decay using the data taken in 2021 at the J-PARC KOTO experiment. With newly installed counters and new analysis method, the expected background was suppressed to 0.252 ± 0.055 stat ⁢ $^{+0.052}_{{−0.067^{syst}}}$. With a single event sensitivity of (9.33 ± 0.0⁢6 stat ±0.8⁢4 syst ) × 10 −10 , no events were observed in the signal region. An upper limit on the branching fraction for the decay was set to be 2.2 ×10 −9 at the 90% confidence level (C.L.), which improved the previous upper limit from KOTO by a factor of 1.4. With the same data, a search for 𝐾 𝐿 → 𝜋 0 ⁢𝑋 0 was also performed, where 𝑋 0 is an invisible boson with a mass ranging from 1 to 260 MeV/𝑐 2 . For 𝑋 0 with a mass of 135 MeV/𝑐 2 , an upper limit on the branching fraction of 𝐾 𝐿 → 𝜋 0 ⁢𝑋 0 was set to be 1.6 ×10 −9 at the 90% C.L.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

DESI 2024 III: baryon acoustic oscillations from galaxies and quasars

We present the DESI 2024 galaxy and quasar baryon acoustic oscillations (BAO) measurements using over 5.7 million unique galaxy and quasar redshifts in the range 0.1 < z < 2.1. Divided by tracer type, we utilize 300,017 galaxies from the magnitude-limited Bright Galaxy Survey with 0.1 < z < 0.4, 2,138,600 Luminous Red Galaxies with 0.4 < z < 1.1, 2,432,022 Emission Line Galaxies with 0.8 < z < 1.6, and 856,652 quasars with 0.8 < z < 2.1, over a ∼ 7,500 square degree footprint. The analysis was blinded at the catalog-level to avoid confirmation bias. All fiducial choices of the BAO fitting and reconstruction methodology, as well as the size of the systematic errors, were determined on the basis of the tests with mock catalogs and the blinded data catalogs. We present several improvements to the BAO analysis pipeline, including enhancing the BAO fitting and reconstruction methods in a more physically-motivated direction, and also present results using combinations of tracers. We employ a unified BAO analysis method across all tracers. We present a re-analysis of SDSS BOSS and eBOSS results applying the improved DESI methodology and find scatter consistent with the level of the quoted SDSS theoretical systematic uncertainties. With the total effective survey volume of ∼ 18 Gpc3, the combined precision of the BAO measurements across the six different redshift bins is ∼0.52%, marking a 1.2-fold improvement over the previous state-of-the-art results using only first-year data. We detect the BAO in all of these six redshift bins. The highest significance of BAO detection is 9.1σ at the effective redshift of 0.93, with a constraint of 0.86% placed on the BAO scale. We find that our observed BAO scales are systematically larger than the prediction of the Planck 2018-ΛCDM at z < 0.8. We translate the results into transverse comoving distance and radial Hubble distance measurements, which are used to constrain cosmological models in our companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

A global urban heat island intensity dataset: Generation, comparison, and analysis

The urban heat island (UHI) effect, a phenomenon of local warming over urban areas, is the most well-known impact of urbanization on climate. Globally consistent estimates of the UHI intensity (UHII) are crucial for examining this phenomenon across time and space. However, publicly available UHII datasets are limited and have several constraints: (1) they are for clear-sky surface UHII, not all-sky surface UHII and canopy (air temperature) UHII; (2) the estimation methods often neglect anthropogenic disturbance, introducing uncertainties in the estimated UHII. To address these issues, this study proposes a new dynamic equal-area (DEA) method that can minimize the influence of various confounding factors on UHII estimates through a dynamic cyclic process. Utilizing the DEA method and leveraging various gridded temperature data, we develop a global-scale (>10,000 cities), long-term (over 20 years by month), and multi-faceted (clear-sky surface, all-sky surface, and canopy) UHII dataset. Further, based on these estimates, we provide a comprehensive analysis of the UHII and its trends in global cities. The UHII is found to be greater than zero in >80% of cities, with global annual average magnitudes around 1.0 °C (day) and 0.8 °C (night) for surface UHII, and close to 0.5 °C for canopy UHII. Furthermore, an interannual upward trend in UHII is observed in >60% of cities, with global annual average trends exceeding 0.1 °C/decade (day) and over 0.06 °C/decade (night) for surface UHII, and slightly surpassing 0.03 °C/decade for canopy UHII. Notably, there exists a positive correlation between the magnitude and trend of UHII, suggesting that cities with stronger UHII tend to experience faster growth in UHII. Additionally, discrepancies in UHII are found between different temperature data, stemming not only from distinctions in data types (surface or air temperature) but also from differences in data acquisition times (Terra or Aqua), weather conditions (clear-sky or all-sky), and processing methodologies (with or without gap filling). Overall, our proposed method, dataset, and analysis results have the potential to provide valuable insights for future urban climate studies. The UHII dataset is publicly available at https://doi.org/10.6084/m9.figshare.24821538.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A method for modeling battery-temperature-aware EV power profiles utilizing Next-Gen Profile data

With the expected increase in the number of electric vehicles (EVs) on the road in the coming years, it is important that analysis tools are capable of modeling and predicting the expected load on the power grid due to both individual EV charging sessions as well as large populations of vehicles. To do this accurately, the power profile of an EV charge session must be accurately modeled, including for scenarios where the temperature is above or below the ideal, and also take into account the nuances of manufacturer charging preferences. This paper introduces a method that utilizes the data in the Next-Gen Profile (NGP) data collection project to build a model of EV charging that takes into account the variations in charging power that occur due to off-nominal battery temperature and manufacturer preferences that limit power due to cold temperatures or high battery state-of-charge.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Quantile regression-enriched event modeling framework for dropout analysis in high-temperature superconductor manufacturing

High-temperature superconductor (HTS) tapes have shown promising characteristics of high critical current, which are prerequisites for applications in high-field magnets. Due to the unstable growth conditions in the HTS manufacturing process, however, the frequent occurrences of dropouts in the critical current impede the consistent performance of HTS tapes. To manufacture HTS tapes with large scale, high yield, and uniform performance, it is essential to develop novel data analysis approaches for modeling the dropouts and identifying the related important process parameters. Conventional methods for modeling recurrent events, such as the point process, require the extraction of events from quality measurements. As the critical current is a continuous process, it may not comprehensively represent the drop patterns by transforming the time-series measurements into a set of events. Here, to solve this issue, we develop a novel quantile regression-enriched event modeling (QREM) framework that integrates the non-homogeneous Poisson process for modeling the occurrence of dropouts and the quantile regression for capturing the drop patterns. By incorporating the feature selection and regularization, the proposed framework identifies a set of significant process parameters that can potentially cause the dropouts of HTS tapes. The proposed method is tested on real HTS tapes produced using an advanced manufacturing process, successfully identifying important parameters that influence dropout events including the substrate temperature and voltage. The results demonstrate that the proposed QREM method outperforms the standard point process in predicting the occurrence of dropouts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Adsorptive denitrogenation of model aviation fuel using mesoporous silica in a packed bed adsorption system

This study aims to understand the effects of system process parameters such as flow rate, adsorbent particle size, and use of recycled adsorbent on denitrogenation performance of a model fuel using mesoporous silica gel. The goal is to reduce the nitrogen content of the model fuel from 1500 parts per million to single-digit ppm to meet ASTM specifications for drop-in fuels. This work was done with the intent of applying adsorptive denitrogenation to sustainable aviation fuel (SAF) product fractions produced via hydrothermal liquefaction (HTL). The adsorption performance of the silica is evaluated via packed column breakthrough data, with data generated from collecting from the column outlet and quantifying nitrogen content via gas chromatography. Select experiments use a significantly larger (2.5x column diameter and length) column to demonstrate linear scalability of the process. Thermogravimetric analysis data is collected to evaluate the effects of thermal calcination as a sorbent regeneration method. Effects of a more complex feed are also investigated using a known reference fuel with additional added nitrogen containing compounds. The results presented in this work successfully demonstrate up to 99.8 % removal of NCCs from a model fuel fraction at an original NCC concentration of approximately 1500 ppm to single-digit parts per million after treatment. We also examine calcination of sorbent materials to remove the adsorbed species to enable sorbent reuse and minimize waste generation and show that the calcined material can be reused up to 5 cycles with reduced adsorption capacity. Overall, this work indicates that adsorptive denitrogenation using silica gel is a viable solution to enable the integration of HTL-derived aviation fuels into existing fuel infrastructure.

Adsorption techniques↗

DOE OSTI2024

Using Data-Science Approaches to Unravel Insights for Enhanced Transport of Lithium Ions in Single-Ion Conducting Polymer Electrolytes

Solid polymer electrolytes have yet to achieve the desired ionic conductivity (>1 mS/cm) near room temperature required for many applications. This target implies the need to reduce the effective energy barriers for ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer–Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules 2023, 56, 15, 6051), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify anions leading to the energy barriers <30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers <20 kJ/mol, we have performed density functional theory (DFT) based calculations to connect the chemical structures of boron-based anions via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion hopping. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity >1 mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Periodicity significance testing with null-signal templates: reassessment of PTF’s SMBH binary candidates

Periodograms are widely employed for identifying periodicity in time series data, yet they often struggle to accurately quantify the statistical significance of detected periodic signals when the data complexity precludes reliable simulations. We develop a data-driven approach to address this challenge by introducing a null-signal template (NST). The NST is created by carefully randomizing the period of each cycle in the periodogram template, rendering it non-periodic. It has the same frequentist properties as a periodic signal template, and we show with simulations that the distribution of false positives is the same as with the original periodic template, regardless of the underlying data. Thus, performing a periodicity search with the NST acts as an effective simulation of the null (no-signal) hypothesis, without having to simulate the noise properties of the data. We apply the NST method to the supermassive black hole binaries (SMBHB) search in the Palomar Transient Factory (PTF), where Charisi et al. had previously proposed 33 high signal-to-noise candidates utilizing simulations to quantify their significance. Our approach reveals that these simulations do not capture the complexity of the real data. There are no statistically significant periodic signal detections above the non-periodic background. To improve the search sensitivity, we introduce a Gaussian quadrature based algorithm for the Bayes Factor with correlated noise as a test statistic. We show with simulations that this improves sensitivity to true signals by more than an order of magnitude. However, the Bayes Factor approach also results in no statistically significant detections in the PTF data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Machine learning tools for epigenetics

The software provides machine learning analysis and visualization to detect patterns in epigenetic data, including conventional machine learning and statistical methods, and open-source packages like pyBigWig (https://github.com/deeptools/pyBigWig) for data processing. The software is written in python, it uses some python libraries.

Kim, Anastasiia↗

DOE OSTI2024

Using data-science approaches to unravel insights for enhanced transport of lithium ions in single-ion conducting polymer electrolyte

Solid polymer electrolytes have yet to achieve the an ionic conductivity > 1 mS/cm at room temperature for realistic applications. This target implies the need to reduce the effective energy barriers of ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer-Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules, 56, 15, 6051(2023)), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify a series of anions leading to the energy barriers less than 30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers less than 20 kJ/mol, we focused on boron-containing SICs, and performed density functional theory (DFT) based calculations to connect the chemical structures via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion transport. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity $> 1$ mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes. The published datasets include all the temperature-dependent ionic conductivity collected from the literature with literature DOIs, DFT calculated binding energies, and python scripts to analyze data, construct statistical models, and generate plots.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Block Island Acoustic Data Analysis and Peak Detection Tools

This dataset contains acoustic signal analysis tools and processed datasets for pile driving noise characterization during Block Island Wind Farm construction (October 25, 2015), including peak detection algorithms, signal extraction methods, and visualization products for multi-channel hydrophone array data.

17 WIND ENERGY↗

DOE OSTI2025

Comparing Outdoor to Indoor Performance for Bifacial Modules Affected by Polarization-Type Potential-Induced Degradation

Bifacial photovoltaic (PV) modules have the advantage of using light reflected off of the ground to contribute to power production. Predicting the energy gain is challenging and requires complex models to do so accurately. Often, module degradation over time is neglected in models for the sake of simplicity or is underestimated. Comparing outdoor and indoor current–voltage (I–V) performance for bifacial modules is more challenging than for monofacial modules, as there are additional variables to consider such as rear albedo non-uniformity, cell mismatch, and their effects on temperature. This challenge is compounded when heterogeneous degradation modes occur, such as polarization-type potential-induced degradation (PID-p). To examine the effects of PID-p on I–V predictions using an empirical data-driven approach, 16 bifacial PERC modules are installed outdoors on racks with different albedo conditions. A subset is exposed to high-voltage biases of −1500 V or +1500 V. Outdoor data are traced at irradiance ranges of 150–250 W/m 2 , 500–600 W/m 2 , and 900–1000 W/m 2 . These curves are corrected using control module temperature, wire resistivity, and module resistance measured indoors. We examine several methods to transform indoor I–V curves to accurately, and more simply than existing methods, approximate outdoor performance for bifacial modules without and with varying levels of PID-p degradation. This way, bifacial performance modeling can be more accessible and informed by fielded, degraded modules. Distributions of percent errors between indoor and outdoor performance parameters and Mean Absolute Percent Errors (MAPEs) are used to assess method quality. Results including low-irradiance data (150–250 W/m 2 ) are discussed but are filtered for quantifying method quality as these data introduce substantial errors. The method with the most optimal tradeoff between low MAPE and analysis simplicity involves measuring the front side of a module indoors at an irradiance equal to plane-of-array irradiance plus the product of module bifaciality and albedo irradiance. This method gives MAPE values of 1–6.5% for non-degraded and 1.6–5.9% for PID-p degraded module performance.

14 SOLAR ENERGY↗

DOE OSTI2024

Recent Advances in Assessing Environmental Effects of Marine Renewable Energy Around the World

Marine renewable energy (MRE) is increasingly of interest to coastal nations as a source of renewable energy that can support climate change mitigation goals as well as provide secure locally-produced energy for coastal and island communities. MRE extracts power from tidal streams, waves, ocean currents, run of rivers, and gradients in the ocean, with specialized devices developed and tested for each energy resource. Alongside development of MRE technologies and systems, first in Europe and then in North America, Australia, Asia, and other regions, it has been universally recognized that there is also a need to examine potential effects on marine animals, habitats, ecosystem processes, local communities and other sea users, to ensure that the MRE industry can be developed in a responsible and sustainable manner. This paper looks at the status of assessment and monitoring for potential environmental effects associated with MRE projects around the world. Over 80 projects were identified worldwide as having been tested, demonstrated, or commercially deployed with associated environmental monitoring. Five of the projects that represent tidal stream, wave, and run of river projects are examined in more detail to determine the types of data and information collected for those projects, the outputs of the monitoring campaigns, and the actions taken as a result of the data collection and analysis. Recommendations are provided for standardization of the monitoring approaches, instruments, and analysis methods at MRE project sites worldwide.

marine renewable energy, environmental effects, ri↗

DOE OSTI2025

Characterization of DESI fiber assignment incompleteness effect on 2-point clustering and mitigation methods for DR1 analysis

We present an in-depth analysis of the fiber assignment incompleteness in the Dark EnergySpectroscopic Instrument (DESI) Data Release 1 (DR1). This incompleteness is caused by therestricted mobility of the robotic fiber positioner in the DESI focal plane, which limits thenumber of galaxies that can be observed at the same time, especially at small angular separations.As a result, the observed clustering amplitude is suppressed in a scale-dependent manner, which,if not addressed, can severely impact the inference of cosmological parameters. We discuss themethods adopted for simulating fiber assignment on mocks and data. In particular, we introducethe fast fiber assignment (FFA) emulator, which was employed to obtain the power spectrumcovariance adopted for the DR1 full-shape analysis. We present the mitigation techniques,organised in two classes: measurement stage and model stage. We then use high fidelity mocks as areference to quantify both the accuracy of the FFA emulator and the effectiveness of the differentmeasurement-stage mitigation techniques. This complements the studies conducted in a parallelpaper for the model-stage techniques, namely the θ-cut approach. We find that pairwiseinverse probability (PIP) weights with angular upweighting recover the “true” clustering in allthe cases considered, in both Fourier and configuration space. Notably, we present the first everpower spectrum measurement with PIP weights from real data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A Measurement of the Neutron Electromagnetic Form Factor Ratio from a Rosenbluth Technique with Simultaneous Detection of Neutrons and Protons

The internal structure of protons and neutrons provides insight into both the dynamical behavior of the constitute quarks and gluons, and emergent properties of the nucleons (such as mass, spin, and electromagnetic distributions). Elastic electron-nucleon scattering can probe the elastic electromagnetic form factors of the nucleon. The electric and magnetic form factors, respectively, encode information about the internal charge and magnetization distributions within the nucleon. Precision data for these form factors, over a broad range of the four-momentum transfer squared, Q^2, can benchmark theoretical models describing the strong interaction of nuclear physics. The Super BigBite Spectrometer (SBS) program in Hall A at Jefferson Lab, is a series of high-precision experiments which seek to significantly extend the Q^2 reach of previous data for the nucleon electromagnetic form factors. The first two experiments of this program are known as G_M^n and the neutron Two Photon Exchange (nTPE) and the data were collected from October 2021 to February 2022. Both experiments were conducted with the simultaneous measurement of D(e,e'n) and D(e,e'p) reactions for quasi-elastic electron-deuteron scattering. The scattered electrons were detected in the BigBite Spectrometer, which features multiple large-acceptance Gas Electron Multiplier (GEM) detectors. The Super BigBite Spectrometer provided simultaneous detection of scattered nucleons, and utilized a large acceptance dipole magnet and Hadron Calorimeter (HCal). The G_M^n experiment provides precision measurements of the neutron magnetic form factor, via the ratio method, over a Q^2 range of 3.0 to 13.5 (GeV/c)2. From this data analysis, preliminary values for G_M^n/µ_n G_D are extracted. For Q^2=4.48 (GeV/c)2 we find G_M^n/µ_n G_D=0.9546±0.0132 and for Q^2=4.476 (GeV/c)2 we find G_M^n/µ_n G_D=0.9563±0.0110. These preliminary G_M^n/µ_n G_D values are more precise than existing world data in this Q^2 regime and are consistent with the most recent parameterization of the G_M^n/µ_n G_D world data. The nTPE experiment provides a first measurement of the neutron Rosenbluth Slope and seeks to quantify the two-photon exchange(TPE) contribution to elastic electron-neutron scattering at a fixed Q^2=4.5 (GeV/c)2 with two different beam energies and scattering angle values. For data of the proton form factor ratio, µ_p G_E^p/G_M^p, significant discrepancies exist between values obtained from Rosenbluth Separation and polarization transfer measurement, particularly at large Q^2, and TPE contributions are thought to resolve this discrepancy. The impacts of TPE contributions have not yet been experimentally established for the neutron. From the data analysis presented in this dissertation, a preliminary result for the neutron Rosenbluth Slope is found as S^n=(G_E^n )^2/t_n (G_M^n )^2=0.0916±0.0476 for Q^2=4.48 (GeV/c)2. This value of the neutron Rosenbluth Slope is consistent with the world data extrapolation and the absence of large TPE corrections.

Wertz, Ezekiel [Thomas Jefferson National Accelera↗

DOE OSTI2025

Evaluating the limitations of Bayesian metabolic control analysis

AbstractBayesian Metabolic Control Analysis (BMCA) has emerged as a promising framework for inferring metabolic control coefficients in data-limited scenarios by integrating Bayesian inference with linlog rate laws. However, its predictive accuracy and limitations remain underexplored. This study systematically evaluates BMCA’s ability to infer elasticity values, flux control coefficients (FCCs), and concentration control coefficients (CCCs) under varying data availability conditions using three synthetic metabolic network models. Our findings highlight the strengths and weaknesses of BMCA, guiding its application in metabolic engineering and emphasizing the need for methodological refinements.Author summaryUnderstanding how enzymes control metabolic pathways is crucial for optimizing biomanufacturing and synthetic biology applications. Bayesian Metabolic Control Analysis (BMCA) is a promising computational method that integrates Bayesian inference with metabolic control analysis to estimate key control parameters, even in cases with limited experimental data. However, the accuracy and limitations of BMCA remain unclear. In this study, we systematically evaluate BMCA using three synthetic metabolic networks to determine how different types of physiological data impact its predictive performance. We find that BMCA requires flux and enzyme concentration data for accurate predictions, while external metabolite concentrations contribute little. Additionally, BMCA fails to predict elasticity values beyond a magnitude of 1.5 and reliably infer allosteric regulation, even when strong regulatory interactions exist. In addition, BMCA does not accurately rank metabolic control points, which may limit its utility in identifying key enzymes in engineered pathways. Our work provides practical insights into when and how BMCA can be applied, guiding future research in metabolic modeling and control analysis.

Shin, Janis (ORCID:0000000216572455)↗

DOE OSTI2024

FREDA: A Web Application for the Processing, Analysis, and Visualization of Fourier‐Transform Mass Spectrometry Data

The high-resolution measurement capability of Fourier-transform mass spectrometry (FT-MS) has made it a necessity for exploring the molecular composition of complex organic mixtures, like soil, plant, aquatic, and petroleum samples. This demand has driven a need for informatics tools to explore and analyze FT-MS data in a robust and reproducible manner. FREDA is an interactive web application developed to enable spectrometrists to format, process, and explore their FT-MS data without the need for statistical programming expertise. FREDA was built to explore outputs from a molecular identification tool, like CoreMS, and provide a suite of methods to filter data, compute chemical properties of peaks, statistically compare samples and groups of samples, conduct exploratory data analysis, and download the results with a report detailing all steps conducted. To demonstrate the utility of FREDA, an example analysis was conducted using FT-MS data from a soil microbiology study of samples collected in two different soil depths at the Sphagnum bog forest north of Grand Rapids, Minnesota. Differences between the two depths are observed using Kendrick, Gibbs free energy, and van Krevelen plots. G-tests are used to quantify a significant difference between the groups. All analyses and plotting are conducted using only the FREDA application. FREDA is an open-source and readily available web application that allows users to explore and make statistically valid conclusions about their FT-MS data. The application is available online (https://map.emsl.pnnl.gov/app/freda) with a tutorial web series (https://youtu.be/k5HLE2kNSBY?si=yB6sGoyvzxrFf5MP) and freely accessible code on Github (https://github.com/EMSL-Computing/FREDA).

47 OTHER INSTRUMENTATION↗