Search NASA⌕ Search

SEARCH · Search NASA

Results for “sample complexity analysis”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

NWA 2736: An Unusual New Graphite-bearing Aubrite

Aubrites are enstatite-rich achondrites that are probably related to enstatite chondrite parent bodies. The exact link, if any, is not understood. They may have formed from melting within one or more enstatite chondrite parent bodies. Description of NWA 2736: One complete stone weighing 171.51 grams was recovered from the Sahara Desert by nomads sometime before September 2004. It was completely covered with fusion crust and desert varnish. This stone is severely weathered, with caramel brown coloration throughout and calcite veins that extend into the interior of the sample. Mineral analyses were performed and elemental x-ray maps were obtained with a CAMECA SX-50 electron microprobe at the Lunar and Planetary Laboratory at the University of Arizona. The relatively high modal abundance of albitic plagioclase, presence of euhedral graphite, depletion of troilite, and occurrence of pervasive kamacite veins (some with daubreelite) all indicate that NWA 2736 has a complex history and may sample a new region of the aubrite parent body. A discussion and analysis on the overall texture of NWA 2736 is presented.

Lowe, J. J.↗
NASA NTRS2008

Miniature Mass Spectrometers on Space and Planetary Missions

Space flight mass spectrometers contribute our understanding of the origin and evolution of our solar system and even of life itself. This fundamental role has motivated increasing interest in miniature mass spectrometry for planetary missions. Several remarkable new instruments are en route or under development to investigate the composition of planetary bodies such as Mars and comets. For instance, the Sample Analysis at Mars (SAM) suite on the 2009 Mars Science Laboratory (MSL) mission includes a quadrupole mass spectrometer with a sophisticated gas processing system as well as pyrolysis and chemical derivatization protocols for solid samples. Future missions will require even lighter, lower power, and yet more capable mass spectrometers, particularly to analyze samples in situ on planetary surfaces. We have been developing laser-based mass spectrometers for elemental and organic/molecular analysis of rock, ice, or fine particle samples. These typically use time-of-flight (TOF) mass analyzers, which are readily miniaturized and can detect both atomic species and complex organics that occur in a variety of planetary materials. For example, nonvolatile polycyclic aromatic hydrocarbons and kerogen-like macromolecular carbon are found in some carbonaceous meteorites, which derived from asteroid parent bodies. A single focused laser pulse is able to volatilize and ionize some of these compounds for direct TOF analysis. While this is possible without any sample preparation or contact, sensitivity and quantitative performance can improve significantly with some sample handling. As such we have also been examining robotic mechanisms and protocols to accompany space flight mass spectrometers. In addition, sensors in early development may significantly improve these capabilities, via use of techniques such as switchable polarity, ambient pressure, or resonant ionization; tandem mass spectrometry (TOF or ion trap); and chemical imaging.

Brinckerhoff, William↗
DOE OSTI2025

Use of Fisher's Ratio assisted multivariate curve resolution- alternating least squares for discovery-based analysis using ultrahigh pressure liquid chromatography-high resolution mass spectrometry

Non-targeted analysis of complex chemical mixtures can be difficult considering the convoluted nature of the matrix and the potential unknown chemical differences between samples or classes of samples. Ultrahigh pressure liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC-QTOF) is an ideal technique to probe chemical differences for a wide variety of samples. While UHPLC-QTOF can discover minute chemical differences down to low part per billion (ppb) concentrations with a high degree of confidence, the application of high-resolution mass spectrometry can yield massive amounts of information (∼ 10 gb per sample) that cannot be analyzed manually. Therefore, the application of chemometric techniques is mandatory for the interrogation of complex samples. Fisher's ratio (FR) assisted multivariate curve resolution-alternating least squares (MCR-ALS) was used to the discover and identify the chemical differences between two classes of materials: 1) a pond water matrix and 2) the matrix spiked with a pharmaceutical standard mix containing 17 compounds. Thirteen of the seventeen spiked compounds were discovered using FR analysis, and then five were successfully deconvoluted using MCR-ALS wherein the number of curves chosen were automatically determined using singular value decomposition (SVD). In conclusion, the use of an automated FR assisted MCR-ALS will aid in discovering trace levels of chemical components without the need for the researcher to provide potentially biased input which will aid in non-targeted workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Y-12 Groundwater Protection Program Groundwater and Surface Water Sampling and Analysis Plan (CY2020)

This plan provides a description of the groundwater and surface water quality monitoring activities planned for calendar year (CY) 2020 at the U.S. Department of Energy Y-12 National Security Complex (Y-12) that will be managed by the Y-12 Groundwater Protection Program (GWPP). The following sections of this report provide details regarding the CY 2020 groundwater and surface water monitoring activities. Section 2 describes the monitoring locations in each regime and the processes used to select the sampling locations. A description of the field measurements and laboratory analytes is provided in Section 3. Sample collection methods and procedures are described in Section 4, and Section 5 lists the documents cited for more detailed operational and technical information.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1981

Comparative analysis of techniques for evaluating the effectiveness of aircraft computing systems

Performability analysis is a technique developed for evaluating the effectiveness of fault-tolerant computing systems in multiphase missions. Performability was evaluated for its accuracy, practical usefulness, and relative cost. The evaluation was performed by applying performability and the fault tree method to a set of sample problems ranging from simple to moderately complex. The problems involved as many as five outcomes, two to five mission phases, permanent faults, and some functional dependencies. Transient faults and software errors were not considered. A different analyst was responsible for each technique. Significantly more time and effort were required to learn performability analysis than the fault tree method. Performability is inherently as accurate as fault tree analysis. For the sample problems, fault trees were more practical and less time consuming to apply, while performability required less ingenuity and was more checkable. Performability offers some advantages for evaluating very complex problems.

Hitt, E. F.↗
NASA NTRS1974

High-response on-line gas analysis system for hydrogen-reaction combustion products

The results of testing an on-line quadrupole gas analyzer system are reported. Gas samples were drawn from the exhaust of a hydrogen-oxygen-nitrogen rocket which simulated the flow composition and dynamics at the combustor exit of a supersonic combustion ramjet engine. System response time of less than 50 milliseconds was demonstrated, with analytical accuracy estimated to be + or - 5 percent. For more complex chemical systems with interfering atom patterns, analysis would be more difficult. A cooled-gas pyrometer probe was evaluated as a total temperature indicator and as the primary mass flow measuring element for the total sample flow rate.

Metzler, A. J.↗
DOE OSTI2026

Analysis of an irradiated uranium sample for source attribution without chemical separation using microplasma ionization and ultrahigh resolution mass spectrometry

The use of element isotope ratios has great potential in not only determining the reactor type used to produce plutonium (Pu) but also in determining the burnup and the time since irradiation. While a powerful nuclear forensic technique, determining element isotope ratios is complicated by severe isobaric interferences when performed on typical inductively coupled plasma mass spectrometers. Such analyses require extensive chemical separations prior to analysis to alleviate the inter-elemental isobars. Ultrahigh mass resolution spectrometry provides a potential alternative, greatly reducing the complexity of sample preparation and turnaround times for these critical measurements. To demonstrate the power of the approach, a sample of irradiated, depleted uranium was analyzed with the liquid sampling—atmospheric pressure glow discharge ion source coupled to an Orbitrap mass spectrometer. The Orbitrap is augmented with an external data acquisition system, Spectroswiss’s FTMS-Booster X2T, allowing collection of extended ion transients, providing higher mass resolution. In using this approach, the 150 Sm/ 149 Sm and 152 Sm/ 149 Sm isotope ratios were found to be within 20% of predicted values without any chemical separations and without mass bias corrections. In addition, the 240 Pu/ 239 Pu isotope ratio was determined, free from the 238 UH + interferences common to the ICP-MS platforms, while at the same time allowing for the determination of U isotopic signatures. While these demonstrative results are from a single sample, the advantages of the microplasma/ultrahigh mass resolution approach to intra-element isotope ratio determinations are clear.

Fuel burnup↗
DOE OSTI2024

Parts-Per-Million Carbonate Mineral Quantification with Thermogravimetric Analysis–Mass Spectrometry

Mitigating the deleterious effects of climate change requires the development and implementation of carbon capture and storage technologies. To expand the monitoring, verification, and reporting (MRV) capabilities of geologic carbon mineralization projects, we developed a thermogravimetric analysis–mass spectrometry (TGA–MS) methodology to enable quantification of <100 ppm calcite (CaCO 3 ) in complex samples. We extended TGA–MS calcite calibration curves to enable a higher measurement resolution and lower limits of quantification for evolved CO 2 from a calcite–corundum mixture. We demonstrated <100 ppm carbonate mineral quantification with TGA–MS for the first time, an outcome applicable across earth, environmental, and materials science fields. We applied this carbonate quantification method to a suite of Columbia River Basalt Group (CRBG) well cuttings recovered in 2009 from Pacific Northwest National Laboratory’s Wallula #1 Well. Our execution of this new combined calcite and calcite–corundum calibration curve TGA–MS method on our CRBG sample suite indicated average carbonate contents of 0.050 wt % in flow interiors (caprocks) and 0.400 wt % in interflow zones (reservoirs) in the upper 1250 m of the Wallula #1 Well. Finally, by advancing our knowledge of continental flood basalt-hosted carbonates in the mafic subsurface and reaching new TGA–MS quantification limits for carbonate minerals, we expand MRV capabilities and support the commercial-scale deployment of carbon mineralization projects in the Pacific Northwest United States and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cryo-electron Microscopy of Adeno-associated Virus

Adeno-associated virus (AAV) has a single-stranded DNA genome encapsidated in a small icosahedrally symmetric protein shell with 60 subunits. AAV is the leading delivery vector in emerging gene therapy treatments for inherited disorders, so its structure and molecular interactions with human hosts are of intense interest. A wide array of electron microscopic approaches have been used to visualize the virus and its complexes, depending on the scientific question, technology available, and amenability of the sample. Approaches range from subvolume tomographic analyses of complexes with large and flexible host proteins to detailed analysis of atomic interactions within the virus and with small ligands at resolutions as high as 1.6 Å. Analyses have led to the reclassification of glycan receptors as attachment factors, to structures with a new-found receptor protein, to identification of the epitopes of antibodies, and a new understanding of possible neutralization mechanisms. AAV is now well-enough characterized that it has also become a model system for EM methods development. Heralding a new era, cryo-EM is now also being deployed as an analytic tool in the process development and production quality control of high value pharmaceutical biologics, namely AAV vectors.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Regularization via f -Divergence: An Application to Multi-Oxide Spectroscopic Analysis

In this paper, we explore the application of convolutional neural networks (CNNs) for predicting the chemical composition of complex geologic samples in a simulated Martian atmospheric environment. Specifically, we aim to characterize oxide weight percentages (wt.%) of rock samples analyzed by remote Laser-Induced Breakdown Spectroscopy (LIBS), framing the problem as a multi-target regression task . Neural networks trained on LIBS spectra are prone to overfitting due to high spectral complexity, limited labeled data, and measurement noise. While regularization is critical for improving generalization, common methods (e.g., ℓ 2 regularization) impose constraints not directly tied to data distribution properties. We propose a novel regularization method based on a specific ƒ-divergence induced by a graph-based estimator, designed to constrain the distributional discrepancy between predictions and targets. This regularizer serves a dual purpose: (a) mitigating overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets, and (b) acting as an auxiliary loss that penalizes large divergences. To enable backpropagation, we develop a differentiable approximation of this particular ƒ-divergence, making the method feasible for neural networks. Experiments on ChemCam and SuperCam LIBS calibration spectra show that mathematical equation-divergence regularization outperforms or matches standard regularization methods (ℓ 1 , ℓ 2 , dropout) and the classical baseline, partial least squares (PLS). Combining ƒ-divergence regularization with standard regularization yields further performance gains, indicating that distributional regularization is useful in this context giving a promising direction for robust model training in planetary science applications. Source code is publicly available at Klein and Li (2025), https://doi.org/10.11578/dc.20250530.7.

58 GEOSCIENCES↗
NASA NTRS1986

Integrated Composite Analyzer (ICAN): Users and programmers manual

The use of and relevant equations programmed in a computer code designed to carry out a comprehensive linear analysis of multilayered fiber composites is described. The analysis contains the essential features required to effectively design structural components made from fiber composites. The inputs to the code are constituent material properties, factors reflecting the fabrication process, and composite geometry. The code performs micromechanics, macromechanics, and laminate analysis, including the hygrothermal response of fiber composites. The code outputs are the various ply and composite properties, composite structural response, and composite stress analysis results with details on failure. The code is in Fortran IV and can be used efficiently as a package in complex structural analysis programs. The input-output format is described extensively through the use of a sample problem. The program listing is also included. The code manual consists of two parts.

Murthy, P. L. N.↗
NASA NTRS1991

Optical constants of solid methane and ethane from 10,000 to 450/cm

Near- and mid-IR spectra of thin films of crystalling phase I and phase II C2H6 are presented using a combined least squares and Kramers-Kronig analysis. Complex refractive indices derived from these data are also presented. To obtain material in phase I, samples are annealed at 33 K for about 30 min; phase II is obtained by recooling below the transition temperature of 20.4 K. The derived optical parameters are shown. The infrared spectrum of phase I CH4 exhibits broad structureless absorptions at about 1300 and 2600/cm. On cooling the sample below 20.4 K (phase II), the absorptions are sharpened, and each band develops fine structure. The present results and those of Roux et al. (1979) are compared. The agreement with the real parts is found to be excellent; given the difference in resolution, the agreement with the imaginary parts is also good.

Pearl, J.↗
NASA NTRS1999

In Situ Identification of Mineral Resources with an X-Ray-Optical "Hands-Lens" Instrument

The recognition of material resources on a planetary surface requires exploration strategies not dissimilar to those employed by early field geologists who searched for ore deposits primarily from surface clues. In order to determine the location of mineral ores or other materials, it will be necessary to characterize host terranes at regional or subregional scales. This requires geographically broad surveys in which statistically significant numbers of samples are rapidly scanned from a roving platform. To enable broad-scale, yet power-conservative planetary-surface exploration, we are developing an instrument that combines x-ray diffractometry (XRD), x-ray fluorescence spectrometry (XRF), and optical capabilities; the instrument can be deployed at the end of a rover's robotic arm, without the need for sample capture or preparation. The instrument provides XRD data for identification of mineral species and lithological types; diffractometry of minerals is conducted by ascertaining the characteristic lattice parameters or "d-spacings" of mineral compounds. D-spacings of 1.4 to 25 angstroms can be determined to include the large molecular structures of hydrated minerals such as clays. The XRF data will identify elements ranging from carbon (Atomic Number = 6) to elements as heavy as barium (Atomic Number = 56). While a sample is being x-rayed, the instrument simultaneously acquires an optical image of the sample surface at magnifications from lx to at least 50x (200x being feasible, depending on the sample surface). We believe that imaging the sample is extremely important as corroborative sample-identification data (the need for this capability having been illustrated by the experience of the Pathfinder rover). Very few geologists would rely on instrument data for sample identification without having seen the sample. Visual inspection provides critical recognition data such as texture, crystallinity, granularity, porosity, vesicularity, color, lustre, opacity, and so forth. These data can immediately distinguish sedimentary from igneous rocks, for example, and can thus eliminate geochemical or mineral ambiguities arising, say between arkose and granite. It would be important to know if the clay being analyzed was part of a uniform varve deposit laid down in a quiescent lake, or the matrix of a megabreccia diamictite deposited as a catastrophic impact ejecta blanket. The unique design of the instrument, which combines Debye-Scherrer geometry with elements of standard goniometry, negates the need for sample preparation of any kind, and thus negates the need for power-hungry and mechanically-complex sampling systems that would have to chip, crush, sieve, and mount the sample for x-ray analysis. Instead, the instrument is simply rested on the sample surface of interest (like a hand lens); the device can interrogate rough rock surfaces, coarse granular material, or fine rock flour. A breadboard version of the instrument has been deployed from the robotic arm of the Marsokhod rover in field trials at NASA Ames, where large vesicular boulders were x-rayed to demonstrate the functionality of the instrument design, and the ability of such a device to comply with constraints imposed by a roving platform. Currently under development is a flight prototype concept of this instrument that will weigh 0.3 kg, using about 4500 J of energy per sample analysis. It requires about 5 min. for XRD analysis, and about 30 min. for XRF interrogation. Its small mass and rugged design make it ideal for deployment on small rovers of the type currently envisaged for the exploration of Mars (e.g., Sojourner-scale platforms). The design utilizes a monolithic P-N junction photodiode pixel array for XRD, a Si PIN photodiode/avalanche photodiode system for XRF, and an endoscopic imaging camera system unobtrusively embedded between the detectors and the x-ray source (the endoscope with its board-mounted camera can be adapted for IR light in addition to visible wavelenths. A rugged, miniature (7 cu cm) x-ray source for the instrument has already been breadboarded.

Marshall, J.↗
NASA NTRS2007

Titan Orbiter Aerorover Mission with Enceladus Science (TOAMES)

Cassini and Huygens have made exciting discoveries at Titan and Enceladus, and at the same time made us aware of how little we understand about these bodies. For example, the source, and/or recycling mechanism, of methane in Titan's atmosphere is still puzzling. Indeed, river beds (mostly dry) and lakes have been spotted, and occasional clouds have been seen, but the physics to explain the observations is still mostly lacking, since our "image" of Titan is still sketchy and quite incomplete. Enceladus, only -500 km in extent, is even more puzzling, with its fiery plumes of vapor, dust and ice emanating from its south polar region, "feeding" Saturn's E ring. Long term variability of magnetospheric plasma, neutral gas, E-ring ice grain density, radio emissions, and corotation of Saturn's planetary magnetic field in response to Enceladus plume activity are of great interest for Saturn system science. Both Titan and Enceladus are bodies of considerable astrobiological interest in view of high organic abundances at Titan and potential subsurface liquid water at Enceladus. We propose to develop a new mission to Titan and Enceladus, the Titan Orbiter Aerorover Mission with Enceladus Science (TOAMES), to address these questions using novel new technologies. TOAMES is a multi-faceted mission that starts with orbit insertion around Saturn using aerobraking with Titan's extended atmosphere. We then have an orbital tour around Saturn (for 1-2 years) and close encounters with Enceladus, before it goes into orbit around Titan (via aerocapture). During the early reconnaissance phase around Titan, perhaps 6 months long, the orbiter will use altimetry, radio science and remote sensing instruments to measure Titan's global topography, subsurface structure and atmospheric winds. This information will be used to determine where and when to release the Aerorover, so that it can navigate safely around Titan and identify prime sites for surface sampling and analysis. In situ instruments will sample the upper atmosphere which may provide the seed population for the complex organic chemistry on the surface. The Aerorover will probably use a "hot air" Montgolfier balloon concept using the waste heat from the MMRTG 1-2 kwatts. New technologies will need to be developed and miniaturization will be required to maintain functionality while controlling mass, power and cost. Duty cycling will be used. The Aerorover will have all the instruments needed to sample Titan's atmosphere and surface with possible methane lakes-rivers. It will e.g., use multi-spectral imagers and for last 6 months of mission, balloon payload will land on surface at predetermined site to take core samples of the surface and use seismometers to help probe the interior. All remote (and active) sensors on the orbiter will share a - 1 meter telescope, called MIDAS (Multiple Instrument Distributed Aperture Sensor). MIDAS observations in stable orbit at Titan can provide full global maps of Titan's surface and could additionally provide long term observations of the Saturn system including Enceladus for extended mission phases over many years, potentially for decades. Experience from the Hubble Space Telescope has shown strong public interest and commitment to exciting generational missions.

Sittler, Edward C.↗
NASA NTRS2020

On the Use of Complexity Algorithms: a Cautionary Lesson from Climate Research

Complexity algorithms provide information about datasets which is radically different from classical moment statistics. Instead of focusing on the divergences from central values, they quantify other characteristics such as order, pattern repetitions, or the existence of attractors. However, those analyses must be done with the proper statistical treatment, which is, unfortunately, not always the case. In this contribution, I provide an example of the hazards of applying complexity measures without sufficient care by correcting a previously published analysis that aimed to quantify the complexity of climate. I clarify some misconceptions about the use of Sample Entropy and revise the incorrect assessments and conclusions drawn from the previous misapplication of the methods.

Delgado-Bonal, Alfonso↗
DOE OSTI2020

Sample problems for Section III, Division 5 design by inelastic analysis of Grade 91 components

This report works through two sample design analyses of representative Grade 91 components using the ASME Boiler & Pressure Vessel Code Section III, Division 5, Appendix HBB-T rules for the strain and deformation and creep-fatigue design criteria using a design by inelastic analysis approach. The component geometries and loadings were selected to span a wide variety of potential applications. The sample components are an endplate geometry, which is fairly representative of typical pressure vessel construction, and a core block, representing a critical component in a heat pipe microreactor, which has a complicated geometry and complex thermal stress history. These sample problems serve several functions. First, they are complete worked examples of how to apply the current design by inelastic analysis rules. Second, they serve as test cases to evaluate the current rules and provide feedback on how they could be optimized to deal with complicated component geometries or to be better automated in modern finite element analysis software. Finally, the analysis here uses an inelastic constitutive model for Grade 91 developed by Argonne National Laboratory and proposed for inclusion in the ASME Boiler & Pressure Vessel Code Section III, Division 5 rules as a reference constitutive model. Using this constitutive model in the sample problem analyses tests the model in the context of the ASME Code rules. The final conclusions of this report are that the material model and the current Code rules are satisfactory, but that the Code rules could be optimized to simplify automation and reduce over conservatism. Future work should address the specific optimization topics discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Practical guide to replica exchange transition interface sampling and forward flux sampling

Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of the so-called rare events that are characterized by transitions between metastable states separated by sizable free energy barriers. Their practical application, in particular to ever more complex molecular systems, is, however, not entirely trivial. Here, focusing on replica exchange transition interface sampling (RETIS) and forward flux sampling (FFS), we discuss a range of analysis tools that can be used to assess the quality and convergence of such simulations, which is crucial to obtain reliable results. The basic ideas of a step-wise evaluation are exemplified for the study of nucleation in several systems with different complexities, providing a general guide for the critical assessment of RETIS and FFS simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Enhancing hyperspectral EELS analysis of complex plasmonic nanostructures with pan-sharpening

Nanoscale hyperspectral techniques—such as electron energy loss spectroscopy (EELS)—are critical to understand the optical response in plasmonic nanostructures, but as systems become increasingly complex, the required sampling density and acquisition times become prohibitive for instrumental and specimen stability. As a result, there has been a recent push for new experimental methodologies that can provide comprehensive information about a complex system, while significantly reducing the duration of the experiment. In this work, we present a pan-sharpening approach to hyperspectral EELS analysis, where we acquire two datasets from the same region (one with high spatial resolution and one with high spectral fidelity) and combine them to achieve a single dataset with the beneficial properties of both. This work outlines a straightforward, reproducible pathway to reduced experiment times and higher signal-to-noise ratios, while retaining the relevant physical parameters of the plasmonic response, and is generally applicable to a wide range of spectroscopy modalities.

36 MATERIALS SCIENCE↗