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DOE OSTI2024

Top-down proteomics

Proteoforms arising from posttranslational modifications, genetic polymorphisms, and RNA splice variants, play a pivotal role as the key drivers in biology. Thus, a comprehensive understanding of proteoforms is essential for unraveling the intricacies of biological systems and bridging the gap between genotype and phenotype. By analyzing whole proteins without digestion, top-down proteomics (TDP) provides a holistic view of the proteome and presents a next-generation approach for deciphering protein function, uncovering disease mechanisms, and advancing precision medicine. This Primer embarks on a journey into the world of TDP by encapsulating its historical context, underlying principles, recent advances, and an outlook on the future of TDP. The experimental section navigates instrumentation, sample preparation, intact protein separation, tandem mass spectrometry techniques, and data collection. Results decipher raw data, visualize intact protein spectra, unravel data analysis, and explain proteoform identification, characterization, and quantitation, as well as statistical analysis. Various applications of TDP spanning the human proteoform project, biomedical, biopharmaceutical, and clinical applications are described. These are complemented by discussions on measurement reproducibility, limitations, and a forward-looking perspective outlining uncharted waters where the field can advance, and potential exciting future applications of TDP.

Roberts, David S.↗

NASA NTRS1978

An evaluation of electrochemical concentration cell sonde measurements of atmospheric ozone

Using Dobson spectrophotometer measurements of total ozone as a comparison, an analysis of the Electrochemical Concentration Cell (ECC) ozonesonde's measurement accuracy is presented. Days of conjunctive ECC-Dobson observations (from 1970 to 1976 at Wallops Flight Center) provide a set of 123 pairs of total ozone values. Sample set statistics are generated with means and standard deviations of total ozone values and differences being noted. An in-depth study of factors such as time differences between associated observations, integration techniques used, assumptions used in calculating residual ozone and other possible sources of errors are examined. Short-period changes in total ozone using Dobson data during the observational period are also described.

Geraci, M. J.↗

NASA NTRS1979

A statistical technique for determining rainfall over land employing Nimbus 6 ESMR measurements

Statistical analysis of the Nimbus 6 ESMR measurements for remote monitoring of active rainfall data over land is presented. Horizontally and vertically polarized brightness temperature pairs from ESMR 6 were sampled for areas of rainfall over land as determined from the rain recording stations and the WSR 57 radar, and wet and dry ground over the southeastern U.S. These three categories of brightness temperatures were significantly different so that the possibilities of the mean vectors of any two populations coinciding were less than 1 in 100, so that classification algorithms were then developed. The Fisher linear classifier, the Bayesian quadratic classifier, and a non-parametric linear classifier were examined, and the Bayesian algorithm performed best. It was concluded that a rainfall area delineated by the Bayesian classifier coincided well with the synoptic-scale rainfall area mapped by ground recording rain data and radar echoes.

Rodgers, E.↗

NASA NTRS1991

A statistical comparison of two carbon fiber/epoxy fabrication techniques

A statistical comparison of the compression strengths of specimens that were fabricated by either a platen press or an autoclave were performed on IM6/3501-6 carbon/epoxy composites of 16-ply (0,+45,90,-45)(sub S2) lay-up configuration. The samples were cured with the same parameters and processing materials. It was found that the autoclaved panels were thicker than the platen press cured samples. Two hundred samples of each type of cure process were compression tested. The autoclaved samples had an average strength of 450 MPa (65.5 ksi), while the press cured samples had an average strength of 370 MPa (54.0 ksi). A Weibull analysis of the data showed that there is only a 30 pct. probability that the two types of cure systems yield specimens that can be considered from the same family.

Hodge, A. J.↗

NASA NTRS2019

Operational and Technical Updates to the Object Reentry Survival Analysis Tool

The Object Reentry Survival Analysis Tool (ORSAT) has been used in the NASA Orbital Debris Program Office for over 25 years to estimate risk due to uncontrolled reentry of spacecraft and rocket bodies. Development over the last 3 years has included: a major change to the treatment of carbon fiber- and glass fiber-reinforced plastics (CFRP and GFRP, respectively); an updated atmospheric model; a new model for computing casualty area around an impacting debris object; and a newly-implemented scheme to determine the breakup altitude of a reentry object. Software also was written to automatically perform parameter sweeps in ORSAT to allow for uncertainty quantification and sensitivity analysis for components with borderline demisability. These updates have improved the speed and fidelity of the reentry analysis performed using ORSAT, and have allowed for improved engineering understanding by estimating the uncertainty for each component’s survivability. A statistical model for initial conditions captures the latitude bias in population density, a large improvement over the previous inclination-based latitude-averaged models. A sample spacecraft has been analyzed with standard techniques using ORSAT 6.2.1 and again using all the updated models; we will demonstrate the variation in the total debris casualty area and overall expectation of casualty.

Ostrom, C.↗

DOE OSTI2026

Hierarchical Gaussian Random Field Sampling for Multilevel Markov Chain Monte Carlo: Coupling Stochastic Partial Differential Equation and the Karhunen–Loève Decomposition

This work introduces structure preserving hierarchical decompositions for sampling Gaussian random fields (GRFs) within the context of multilevel Bayesian inference in high-dimensional space. Existing scalable hierarchical sampling methods, such as those based on stochastic partial differential equations (SPDEs), often reduce the dimensionality of the sample space at the cost of accuracy of inference. Other approaches, such that those based on Karhunen-Loève (KL) expansions, offer sample space dimensionality reduction but sacrifice GRF representation accuracy and ergodicity of the Markov chain Monte Carlo (MCMC) sampler and are computationally expensive for high-dimensional problems. The proposed method integrates the dimensionality reduction capabilities of KL expansions with the scalability of SPDE-based sampling, thereby providing a robust, unified framework for high-dimensional uncertainty quantification (UQ) that is scalable and accurate, preserves ergodicity, and offers dimensionality reduction of the sample space. The hierarchy in our multilevel algorithm is derived from the geometric multigrid hierarchy. By constructing a hierarchical decomposition that maintains the covariance structure across the levels in the hierarchy, the approach enables efficient coarse-to-fine sampling while ensuring that all samples are drawn from the desired distribution. The effectiveness of the proposed method is demonstrated on a benchmark subsurface flow problem, demonstrating its effectiveness in improving computational efficiency and statistical accuracy. Furthermore, our proposed technique is more efficient and accurate and displays better convergence properties than existing methods for high-dimensional Bayesian inference problems.

Gaussian random fields↗

NASA NTRS1999

Aerosol Transport Over Equatorial Africa

Long-range and inter-hemispheric transport of atmospheric aerosols over equatorial Africa has received little attention so far. Most aerosol studies in the region have focussed on emissions from rain forest and savanna (both natural and biomass burning) and were carried out in the framework of programs such as DECAFE (Dynamique et Chimie Atmospherique en Foret Equatoriale) and FOS (Fires of Savanna). Considering the importance of this topic, aerosols samples were measured in different seasons at 4420 meters on Mt Kenya and on the equator. The study is based on continuous aerosol sampling on a two stage (fine and coarse) streaker sampler and elemental analysis by Particle Induced X-ray Emission. Continuous samples were collected for two seasons coinciding with late austral winter and early austral spring of 1997 and austral summer of 1998. Source area identification is by trajectory analysis and sources types by statistical techniques. Major meridional transports of material are observed with fine-fraction silicon (31 to 68 %) in aeolian dust and anthropogenic sulfur (9 to 18 %) being the major constituents of the total aerosol loading for the two seasons. Marine aerosol chlorine (4 to 6 %), potassium (3 to 5 %) and iron (1 to 2 %) make up the important components of the total material transport over Kenya. Minimum sulfur fluxes are associated with recirculation of sulfur-free air over equatorial Africa, while maximum sulfur concentrations are observed following passage over the industrial heartland of South Africa or transport over the Zambian/Congo Copperbelt. Chlorine is advected from the ocean and is accompanied by aeolian dust recirculating back to land from mid-oceanic regions. Biomass burning products are transported from the horn of Africa. Mineral dust from the Sahara is transported towards the Far East and then transported back within equatorial easterlies to Mt Kenya. This was observed during austral summer and coincided with the dying phase of 1997/98 El Nino.

Gatebe, C. K.↗

NASA NTRS2004

Methods and Piezoelectric Imbedded Sensors for Damage Detection in Composite Plates Under Ambient and Cryogenic Conditions

New methods for structural health monitoring are being assessed, especially in high-performance, extreme environment, safety-critical applications. One such application is for composite cryogenic fuel tanks. The work presented here attempts to characterize and investigate the feasibility of using imbedded piezoelectric sensors to detect cracks and delaminations under cryogenic and ambient conditions. A variety of damage detection methods and different Sensors are employed in the different composite plate samples to aid in determining an optimal algorithm, sensor placement strategy, and type of imbedded sensor to use. Variations of frequency, impedance measurements, and pulse echoing techniques of the sensors are employed and compared. Statistical and analytic techniques are then used to determine which method is most desirable for a specific type of damage. These results are furthermore compared with previous work using externally mounted sensors. Results and optimized methods from this work can then be incorporated into a larger composite structure to validate and assess its structural health. This could prove to be important in the development and qualification of any 2" generation reusable launch vehicle using composites as a structural element.

Engberg, Robert↗

NASA NTRS2016

Magnetospheric State of Sawtooth Events

Magnetospheric sawtooth events, first identified in the early 1990s, are named for their characteristic appearance of multiple quasiperiodic intervals of slow decrease followed by sharp increase of proton differential energy fluxes in the geosynchronous region. The successive proton flux oscillations have been interpreted as recurrences of stretching and dipolarization of the nightside geomagnetic field. Due to their often extended intervals with 210 cycles, sawteeth occurrences are sometimes referred to as a magnetospheric mode. While studies of sawtooth events over the past two decades have yielded a wealth of information about such events, the magnetospheric state conditions for the occurrence of sawtooth events and how sawtooth oscillations may depend on the magnetospheric state conditions remain unclear. In this study, we investigate the characteristic magnetospheric state conditions (specified by Psw interplanetary magnetic field (IMF) Btot, IMF Bz Vsw, AE, Kp and Dst, all time shifted with respect to one another) associated with the intervals before, during, and after sawteeth occurrences. Applying a previously developed statistical technique, we have determined the most probable magnetospheric states propitious for the development and occurrence of sawtooth events, respectively. The statistically determined sawtooth magnetospheric state has also been validated by using out-of-sample events, confirming the notion that sawtooth intervals might represent a particular global state of the magnetosphere. We propose that the sawtooth state of the magnetosphere may be a state of marginal stability in which a slight enhancement in the loading rate of an otherwise continuous loading process can send the magnetosphere into the marginally unstable regime, causing it to shed limited amount of energy quickly and return to the marginally stable regime with the loading process continuing. Sawtooth oscillations result as the magnetosphere switches between the marginally stable (loading) and unstable (unloading) phases.

Fung, Shing F.↗

NASA NTRSDate not supplied

Mars Sample Return: Risk Management & Sample Safety Assessment

Returning samples from Mars has long been a major planetary science objective due to the high scientific value and transformative potential of the resulting data. An exciting dimension of this objective is the potential for the detection of ancient microbiological life, and the possibility of improving our understanding of the evolution of habitable environments on Mars and the development of life on Earth. To ensure that returned samples meet stringent planetary protection requirements and do not expose Earth to potential biohazards, the joint NASA/ESA Sample Receiving Project (SRP) assembled the Sample Safety Assessment Protocol Tiger Team (SSAP-TT). Members were recruited with the specific goal of creating a multi-disciplinary and internationally distributed team of experts in their respective fields across the federal government, academia, and private industry. This team was chartered with reassessing previous sample safety assessment strategies, defining what constitutes a biological hazard, developing a protocol to test for potential biohazards, and establishing a statistical framework to determine if samples are “safe” for release. The team developed a three-step protocol, supported by a Bayesian statistical framework, to assess whether returned samples contain potential biohazards that could present a risk to Earth’s biosphere. Initial conclusions indicated that an effective and comprehensive safety assessment protocol is feasible using modern techniques and does not require an excessive amount of sample consumption or traditional microbiological detection methodology. Herein, we will present an overview of the MSR SRP, the proposed safety assessment protocol, and how aspects of this novel approach can be applied to biological assessment in healthcare product manufacturing practices.

Alvin L Smith↗

NASA NTRS2011

Measuring Sulfur Isotope Ratios from Solid Samples with the Sample Analysis at Mars Instrument and the Effects of Dead Time Corrections

The Sample Analysis at Mars (SAM) instrument suite comprises the largest science payload on the Mars Science Laboratory (MSL) "Curiosity" rover. SAM will perform chemical and isotopic analysis of volatile compounds from atmospheric and solid samples to address questions pertaining to habitability and geochemical processes on Mars. Sulfur is a key element of interest in this regard, as sulfur compounds have been detected on the Martian surface by both in situ and remote sensing techniques. Their chemical and isotopic composition can belp constrain environmental conditions and mechanisms at the time of formation. A previous study examined the capability of the SAM quadrupole mass spectrometer (QMS) to determine sulfur isotope ratios of SO2 gas from a statistical perspective. Here we discuss the development of a method for determining sulfur isotope ratios with the QMS by sampling SO2 generated from heating of solid sulfate samples in SAM's pyrolysis oven. This analysis, which was performed with the SAM breadboard system, also required development of a novel treatment of the QMS dead time to accommodate the characteristics of an aging detector.

Franz, H. B.↗

DOE OSTI2023

Going off topics to demix quark and gluon jets in α S extractions

Quantum chromodynamics is the theory of the strong interaction between quarks and gluons; the coupling strength of the interaction, α S , is the least precisely-known of all interactions in nature. An extraction of the strong coupling from the radiation pattern within jets would provide a complementary approach to conventional extractions from jet production rates and hadronic event shapes, and would be a key achievement of jet substructure at the Large Hadron Collider (LHC). Presently, the relative fraction of quark and gluon jets in a sample is the limiting factor in such extractions, as this fraction is degenerate with the value of αS for the most well-understood observables. To overcome this limitation, we apply recently proposed techniques to statistically demix multiple mixtures of jets and obtain purified quark and gluon distributions based on an operational definiton. We illustrate that studying quark and gluon jet substructure separately can significantly improve the sensitivity of such extractions of the strong coupling. We also discuss how using machine learning techniques or infrared- and collinear-unsafe information can improve the demixing performance without the loss of theoretical control. While theoretical research is required to connect the extract topics with the quark and gluon objects in cross section calculations, our study illustrates the potential of demixing to reduce the dominant uncertainty for the α S extraction from jet substructure at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Exploiting stochastic locality in lattice QCD: hadronic observables and their uncertainties

Abstract Because of the mass gap, lattice QCD simulations exhibit stochastic locality: distant regions of the lattice fluctuate independently. There is a long history of exploiting this to increase statistics by obtaining multiple spatially-separated samples from each gauge field; in the extreme case, we arrive at the master-field approach in which a single gauge field is used. Here we develop techniques for studying hadronic observables using position-space correlators, which are more localized, and compare with the standard time-momentum representation. We also adapt methods for estimating the variance of an observable from autocorrelated Monte Carlo samples to the case of correlated spatially-separated samples.

Physics↗

NASA NTRS1987

Application of scanning acoustic microscopy to advanced structural ceramics

A review is presentod of research investigations of several acoustic microscopy techniques for application to structural ceramics for advanced heat engines. Results obtained with scanning acoustic microscopy (SAM), scanning laser acoustic microscopy (SLAM), scanning electron acoustic microscopy (SEAM), and photoacoustic microscopy (PAM) are compared. The techniques were evaluated on research samples of green and sintered monolithic silicon nitrides and silicon carbides in the form of modulus-of-rupture bars containing deliberately introduced flaws. Strengths and limitations of the techniques are described with emphasis on statistics of detectability of flaws that constitute potential fracture origins.

Vary, Alex↗

NASA NTRS1991

CRN5EXP: Expert system for statistical quality control

The purpose of the Expert System CRN5EXP is to assist in checking the quality of the coils at two very important mills: Hot Rolling and Cold Rolling in a steel plant. The system interprets the statistical quality control charts, diagnoses and predicts the quality of the steel. Measurements of process control variables are recorded in a database and sample statistics such as the mean and the range are computed and plotted on a control chart. The chart is analyzed through patterns using the C Language Integrated Production System (CLIPS) and a forward chaining technique to reach a conclusion about the causes of defects and to take management measures for the improvement of the quality control techniques. The Expert System combines the certainty factors associated with the process control variables to predict the quality of the steel. The paper presents the approach to extract data from the database, the reason to combine certainty factors, the architecture and the use of the Expert System. However, the interpretation of control charts patterns requires the human expert's knowledge and lends to Expert Systems rules.

Hentea, Mariana↗

NASA NTRS2005

Structural Health Monitoring of Composite Plates Under Ambient and Cryogenic Conditions

Methods for structural health monitoring are now being assessed, especially in high-performance, extreme environment, safety-critical applications. One such application is for composite cryogenic fuel tanks. The work presented here attempts to characterize and investigate the feasibility of using imbedded piezoelectric sensors to detect cracks and delaminations under cryogenic and ambient conditions. Different types of excitation and response signals and different sensors are employed in composite plate samples to aid in determining an optimal algorithm, sensor placement strategy, and type of imbedded sensor to use. Variations of frequency and high frequency chirps of the sensors are employed and compared. Statistical and analytic techniques are then used to determine which method is most desirable for a specific type of damage and operating environment. These results are furthermore compared with previous work using externally mounted sensors. More work is needed to accurately account for changes in temperature seen in these environments and be statistically significant. Sensor development and placement strategy are other areas of further work to make structural health monitoring more robust. Results from this and other work might then be incorporated into a larger composite structure to validate and assess its structural health. This could prove to be important in the development and qualification of any 2nd generation reusable launch vehicle using composites as a structural element.

Engberg, Robert C.↗

NASA NTRS1996

A Numerical Simulation of Scattering from One-Dimensional Inhomogeneous Dielectric Random Surfaces

In this paper, an efficient numerical solution for the scattering problem of inhomogeneous dielectric rough surfaces is presented. The inhomogeneous dielectric random surface represents a bare soil surface and is considered to be comprised of a large number of randomly positioned dielectric humps of different sizes, shapes, and dielectric constants above an impedance surface. Clods with nonuniform moisture content and rocks are modeled by inhomogeneous dielectric humps and the underlying smooth wet soil surface is modeled by an impedance surface. In this technique, an efficient numerical solution for the constituent dielectric humps over an impedance surface is obtained using Green's function derived by the exact image theory in conjunction with the method of moments. The scattered field from a sample of the rough surface is obtained by summing the scattered fields from all the individual humps of the surface coherently ignoring the effect of multiple scattering between the humps. The statistical behavior of the scattering coefficient sigma(sup 0) is obtained from the calculation of scattered fields of many different realizations of the surface. Numerical results are presented for several different roughnesses and dielectric constants of the random surfaces. The numerical technique is verified by comparing the numerical solution with the solution based on the small perturbation method and the physical optics model for homogeneous rough surfaces. This technique can be used to study the behavior of scattering coefficient and phase difference statistics of rough soil surfaces for which no analytical solution exists.

Sarabandi, Kamal↗

DOE OSTI2024

Phase-space methods for neutrino oscillations: Extension to multibeams

The phase-space approach (PSA), which was originally introduced in Lacroix [] to describe neutrino flavor oscillations for interacting neutrinos emitted from stellar objects is extended to describe arbitrary numbers of neutrino beams. The PSA is based on mapping the quantum fluctuations into a statistical treatment by sampling initial conditions followed by independent mean-field evolution. A new method is proposed to perform this sampling that allows treating an arbitrary number of neutrinos in each neutrino beams. We validate the technique successfully and confirm its predictive power on several examples where a reference exact calculation is possible. We show that it can describe many-body effects, such as entanglement and dissipation induced by the interaction between neutrinos. Due to the complexity of the problem, exact solutions can only be calculated for rather limited cases, with a limited number of beams and/or neutrinos in each beam. The PSA approach considerably reduces the numerical cost and provides an efficient technique to accurately simulate arbitrary numbers of beams. Examples of PSA results are given here, including up to 200 beams with time-independent or time-dependent Hamiltonians. We anticipate that this approach will be useful to bridge exact microscopic techniques with more traditional transport theories used in neutrino oscillations. It will also provide important reference calculations for future quantum computer applications where other techniques are not applicable to classical computers. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗