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DOE OSTI2026

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗

NASA NTRS1974

On the petrological, geochemical, and geophysical characterization of a returned Mars surface sample and the impact of biological sterilization on the analyses

A study was conducted: to identify those experiments that could and should be done on a returned Martian sample in order to characterize its inorganic properties; to evaluate, insofar as can be done, the effects of potential biological sterilization of the sample by heating prior to its return; to identify particular analytical techniques needing further improvement in order to make optimum use of a returned sample; and to identify experiments to be done on simulants, with and without sterilization, that better define the limits of information available about the planet from analyses of returned samples.

Source record↗

NASA NTRS1993

Hot hydrogen testing of metallic turbo pump materials

The objectives of this investigation are to expose heat resistant alloys to hydrogen at elevated temperatures and to use various microstructural and analytical techniques to determine the chemical and rate process involved in degradation of these materials due to hydrogen environment. Inconel 718 and NASA-23 (wrought and cast) are candidate materials. The degradation of these materials in the presence of 1 to 5 atmospheric pressure of hydrogen from 450 C to 1100 C was examined. The hydrogen facility at Auburn University was used for this purpose. Control experiments were also conducted wherein the samples were exposed to vacuum so that a direct comparison of the results would separate the thermal contribution from the hydrogen effects. The samples were analyzed prior to and after exposure. A residual gas collection system was used to determine the gaseous species produced by any chemical reaction that may have occurred during the exposure. Analysis of this gas sample shows only the presence of H2 as expected. Analyses of the samples were conducted using optical microscopy, x-ray diffraction, scanning electron microscopy, and weight change. There appears to be no change in weight of the samples as a result of hydrogen exposure. In addition no visible change on the surface structure was detected. This indicates that the materials of interest do not have strong interaction with hot hydrogen. This is consistent with the microstructure results.

Zee, Ralph↗

NASA NTRSDate not supplied

Solar Energetic Particle Tracks in Itokawa Samples: Implications for Regolith Development on Near-Earth Asteroids and Space Weathering

JAXA’s Hayabusa mission returned the first surface samples from a near-Earth asteroid for laboratory analyses. The Hayabusa samples thus provide a special opportunity to directly investigate the evolution of asteroidal surfaces, from the development and evolution of the regolith to the study of space weathering effects. The lack of a protective atmosphere on airless bodies results in regolith grains being exposed to a wide range of radiation sources and effects. We focus here on solar energetic particles (SEP) with Z>20, mainly Fe group nuclei, that leave trails of ionization damage (tracks) in insulating materials that accumulate with time and provide clues about the near-surface exposure age of regolith materials.

L P Keller↗

NASA NTRS2024

Analytical Capabilities in-Situ Versus Mass of Returned Lunar Samples

This paper provides a brief overview of the science enabled both by conducting analyses in situ on the lunar surface and by returning lunar samples to Earth. Several examples illustrate how both in-situ and returned sample analyses can address the lunar/planetary science (LPS) goals of the Moon to Mars Objectives.

Andrew W Needham↗

NASA NTRSDate not supplied

The Nature of Space Weathering in Samples From Asteroid (162173) Ryugu Revealed By Coordinated Analysis

Space weathering, driven primarily by micrometeorite bombardment and solar wind ion irradiation, alters the morphology, microstructure, and chemistry of the surface regolith on airless bodies. The accumulation of microstructural and chemical space weathering features, including melt deposits, amorphous rims, and nanophase iron-bearing particles (npFe), are associated with alterations of the spectral properties of the regolith. In particular, space weathering changes the spectral slope and reflectance of surface materials, and causes the attenuation of characteristic absorption bands in the visible to near-infrared wave-lengths, as well as a shift towards longer wavelengths of the Christiansen feature (CF)in thermal infrared spectra. Previous studies of space weathering characteristics have focused on siliceous bodies like the Moon and S-type asteroid Itokawa. However, observations of asteroid Ryugu by the JAXA Hayabusa2 spacecraft and subsequent analyses of returned samples revealed carbonaceous and hydrated materials. These samples provided our first opportunity to constrain the effects of space weathering processes on primitive, C-type asteroids. Analyses of returned samples to understand the space weathering of carbonaceous materials are important for accurately interpreting remote sensing observations of carbonaceous asteroids. In addition, the analysis of Hayabusa2 samples from Ryugu paved the way for the analysis of samples from the asteroid Bennu, re-turned by the NASA OSIRIS-REx mission. As space weathering impacts the microstructure, chemistry, and spectral characteristics of asteroidal surfaces, here we report the results of a coordinated analytical study of the micro-and nano-scale signatures of space weathering in samples returned from Ryugu.

L E Melendez↗

NASA NTRS1975

Automated Mars surface sample return mission concepts for achievement of essential scientific objectives

Mission concepts were investigated for automated return to Earth of a Mars surface sample adequate for detailed analyses in scientific laboratories. The minimum sample mass sufficient to meet scientific requirements was determined. Types of materials and supporting measurements for essential analyses are reported. A baseline trajectory profile was selected for its low energy requirements and relatively simple implementation, and trajectory profile design data were developed for 1979 and 1981 launch opportunities. Efficient spacecraft systems were conceived by utilizing existing technology where possible. Systems concepts emphasized the 1979 launch opportunity, and the applicability of results to other opportunities was assessed. It was shown that the baseline missions (return through Mars parking orbit) and some comparison missions (return after sample transfer in Mars orbit) can be accomplished by using a single Titan III E/Centaur as the launch vehicle. All missions investigated can be accomplished by use of Space Shuttle/Centaur vehicles.

Weaver, W. L.↗

NASA NTRS2012

A Miniature Laser Desorption/Ionization Time-of-Flight Mass Spectrometer for in Situ Analysis of Mars Surface Composition and Identification of Hazard in Advance of Future Manned Exploration

Future landed missions to Mars will be guided by two strategic directions: (1) sample return to Earth, for comprehensive compositional analyses, as recommended by the 2011 NRC Planetary Decadal Survey; and (2) preparation for human exploration in the 2030s and beyond, as laid out by US space policy. The resultant mission architecture will likely require high-fidelity in situ chemical/organic sample analyses within an extremely constrained resource envelope. Both science goals (e.g., MEPAG Goal 1, return sample selection, etc.) as well as identification of any potential toxic and biological hazards to humans, must be addressed. Over the past several years of instrument development, we have found that the adaptable, compact, and highly capable technique of laser desorption/ionization time-of-flight mass spectrometry (LD-TOF-MS) has significant potential to contribute substantially to these dual objectives. This concept thus addresses Challenge Area 1: instrumentation and Investigation Approaches.

Getty, S. A.↗

NASA NTRS2016

Coordinates Analyses of Hydrated Interplanetary Dust Particles: Samples of Primitive Solar System Bodies

Interplanetary dust particles (IDPs) collected in the stratosphere fall into two major groups: an anhydrous group termed the "chondritic-porous (CP) IDPs and a hydrated group, the "chondritic-smooth (CS) IDPs, although rare IDPs with mineralogies intermediate between these two groups are known [1]. The CP-IDPs are widely believed to be derived from cometary sources [e.g. 2]. The hydrated CS-IDPs show mineralogical similarities to heavily aqueously altered carbonaceous chondrites (e.g. CI chondrites), but only a few have been directly linked to carbonaceous meteorite parent bodies [e.g. 3, 4]. Most CS-IDPs show distinct chemical [5] and oxygen isotopic composition differences [6-8] from primitive carbonaceous chondrites. Here, we report on our coordinated analyses of a suite of carbon-rich CS-IDPs focusing on their bulk compositions, mineralogy, mineral chemistry, and isotopic compositions.

Keller, L. P.↗

NASA NTRS2006

Heavy Isotope Composition of Oxygen in Zircon from Soil Sample 14163: Lunar Perspective of an Early Ocean on the Earth

Thirty oxygen analyses of a large (sub-millimetre) zircon grain from the lunar soil sample 14163 have been determined using CAMECA 1270 ion microprobe. The sample 14163 was returned form the Fra Mauro region by Apollo 14 mission. Zircon grain of 0.6-0.8 mm in size extracted from the sample was imaged using CL detector fitted to the Philips Electron Microscope in order to reveal internal structure. Oxygen isotopes have been analysed during two sessions. The first set of data was collected using the original mount where the grain was set in the resin attached to the glass slide. This resulted in the two complications: (i) standard zircon has to be analysed from the separate mount and (ii) the lunar zircon grain was rased in the holder compared to the standard. In order to investigate, if the elevated oxygen compositions observed during this session could have resulted from this difference in geometric configuration during the standard and sample analyses, the lunar zircon was extracted from the original mount, remounted with the standard chip in the new resin disk and reanalysed during the second session. All analyses made during the first session show delta O-18 values heavier than 6.0%. The second set of data has a wider spread of delta O-18 values with some values as low as 5.6%. Nevertheless, a half of observed delta O-18 values in this set is also higher than 6.0%. Slightly lighter oxygen compositions observed during the second session indicate possible dependence of measured delta O-18 values on the geometry of analysed samples. Presence of zircons with similar heavy oxygen isotope compositions on the Moon, which neither had liquid water or felic crust similar to that on the Earth nor ever developed regime similar to plate tectonics, suggests that other mechanisms can be responsible for elevated delta O-18 values in zircons. This implies that there is no support for the presence of an ocean on the surface of the early Earth and as the ocean appears to be an essential ingredient for the plate tectonics, there is no basis for belief that this mechanism was operating in the early history of the planet.

Nemchin, A. A.↗

NASA NTRS1992

Long Duration Exposure Facility experiment M0003 deintegration observation database

The four trays of the M0003 materials experiment on LDEF contained 1274 samples from 19 subexperiments. The complete sample complement represented a broad range of materials, including thin film optical coatings, paints, polymer sheets and tapes, adhesives, and composites, for use in various spacecraft applications including thermal control, structures, optics, and solar power. Since some subexperiments included duplicate samples exposed on the leading and trailing edge trays, for 9 week, 19 week, 40 week, and 68 month durations on both the leading and trailing edges, comparisons provided a valuable time history of degradation. During the deintegration of the subexperiments from the M0003 trays, each sample was examined using bright field, dark field, and Normarski light microscopy techniques. Over 3,000 color macrographs and photomicrographs were made of the condition of M0003 trays and the individual samples. Records of the condition of the samples, photographic records, and all available references of publications on postflight analyses on each sample were collected in a database. The photographs provide a visual comparison of the response of materials common to various subexperiments in different LDEF environments. Aerospace Corporation is distributing the database records and photographs and written records on materials of interest from the database is given in this presentation.

Gyetvay, S. R.↗

NASA NTRS1997

Participation in the 1996 Arlindo Cruise to the Indonesian Seas

The objective of Arlindo-Productivity is to understand the factors responsible for regional differences in the response of phytoplankton and zooplankton to the SE and NW Monsoons in Indonesia. The hypothesis is that an interplay between circulation and shoaling of the nutricline, as a response to the monsoons, regulates productivity in the Indonesian Seas. My o@jective for the cruise in 1996 was to continue our collaboration with Indonesian scientists by conducting a set of hydrographic, primary production and spectral irradiance observations in the Indonesian Seas. This grant paid for shipping, travel and incidental costs associated with participation in the cruise in December, 1996. Ship costs were borne by the Indonesian Institute of Sciences as part of the collaborative effort. A plan for Arlindo in 1996 was agreed upon in March, 1996, by Indonesian scientists together with Arnold Gordon. The plan called for a 20-day physical oceanography and mooring cruise in November, 1996, followed by a 5-day bio-optical cruise. The bio-optical cruise departed from, and returned to, Ambon, and sampled in the Banda Sea. We completed a series of chlorophyll analyses, both a sampling of surface variability and depth profiles in the Banda Sea. We also completed three MER profiles for depth profiles of spectral irradiance. These data have a useful by-product in that they can be used for vicarious calibration of the OCTS sensor aboard the ADEOS satellite. As such, the data has been transmitted to NASDA in Japan for their use.

Marra, John↗

NASA NTRS2009

High-Grading Lunar Samples

Astronauts on long-duration lunar missions will need the capability to high-grade their samples to select the highest value samples for transport to Earth and to leave others on the Moon. We are supporting studies to define the necessary and sufficient measurements and techniques for high-grading samples at a lunar outpost. A glovebox, dedicated to testing instruments and techniques for high-grading samples, is in operation at the JSC Lunar Experiment Laboratory. A reference suite of lunar rocks and soils, spanning the full compositional range found in the Apollo collection, is available for testing in this laboratory. Thin sections of these samples are available for direct comparison. The Lunar Sample Compendium, on-line at http://www-curator.jsc.nasa.gov/lunar/compendium.cfm, summarizes previous analyses of these samples. The laboratory, sample suite, and Compendium are available to the lunar research and exploration community. In the first test of possible instruments for lunar sample high-grading, we imaged 18 lunar rocks and four soils from the reference suite using the Multispectral Microscopic Imager (MMI) developed by Arizona State University and JPL (see Farmer et. al. abstract). The MMI is a fixed-focus digital imaging system with a resolution of 62.5 microns/pixel, a field size of 40 x 32 mm, and a depth-of-field of approximately 5 mm. Samples are illuminated sequentially by 21 light emitting diodes in discrete wavelengths spanning the visible to shortwave infrared. Measurements of reflectance standards and background allow calibration to absolute reflectance. ENVI-based software is used to produce spectra for specific minerals as well as multi-spectral images of rock textures.

Allen, Carlton↗

DOE OSTI2025

Summary of Analytical Services for the Hanford Site Radionuclide NESHAP Program

This document is a summary of the point source analytical requirements used to demonstrate compliance for the Department of Energy (DOE) Hanford Site operations with 40 Code of Federal Regulations (CFR) Part 61, “National Emission Standards for Hazardous Air Pollutants,” (NESHAP) Subpart H, “National Emission Standards for Emissions of Radionuclides Other Than Radon From Department of Energy Facilities,” and the Washington Administrative Code (WAC) 246-247, “Radiation Protection – Air Emissions.” This reference collects information from multiple source documents and is not intended to create, supersede, replace or over-ride any existing contractual, DOE, federal or state statutes, regulations, compliance agreements, orders, permits, licenses or other requirements. The requirement source document governs where any difference may exist. The Hanford Mission Integration Solutions (HMIS) Environmental organization has been contracted by DOE to manage and report data collected from the sampling and monitoring of radioactive air emissions point sources, colloquially called stacks. The Environmental organization coordinates the analyses and reporting of samples collected at various facilities across the Hanford Site. These facilities operate approximately 52 stacks that require sampling, monitoring or estimating radioactive air emissions. The stacks are operated by Bechtel National, Inc. (BNI), Central Plateau Cleanup Company (CPCCo), Hanford Tank Waste Operations & Closure (H2C), Hanford Laboratory Management and Integration (HLMI), and Pacific Northwest National Laboratory (PNNL). Stack samples from CPCCo, HLMI and H2C facilities are collected by the operating contractor staff, delivered to HMIS, and then shipped to an offsite contracted laboratory for analyses. The field and laboratory sample data uploaded into the Sample Management and Analytical Results Tracking (SMART) database are used to calculate sample volumes and concentrations. Sample concentrations are evaluated for compliance with federal and state regulations, permits, and license requirements. The SMART database also calculates total curies released for sampled point sources and stacks. Point source effluent concentrations and releases are published annually in publicly available reports. The BNI and PNNL operate several DOE-Hanford Field Office (HFO) stacks subject to the requirements of 40 CFR 61, Subpart H and WAC 246-247. The concentrations, curies released and dose modeling evaluation for these stacks are included in the DOE-HFO annual radionuclide NESHAP report. The sample collection, analyses and emissions estimates for these stacks are outside the scope of HMIS contracted responsibilities and not addressed further in this document.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Autonomous Science Analyses of Digital Images for Mars Sample Return and Beyond

To adequately explore high priority landing sites, scientists require rovers with greater mobility. Therefore, future Mars missions will involve rovers capable of traversing tens of kilometers (vs. tens of meters traversed by Mars Pathfinder's Sojourner). However, the current process by which scientists interact with a rover does not scale to such distances. A single science objective is achieved through many iterations of a basic command cycle: (1) all data must be transmitted to Earth and analyzed; (2) from this data, new targets are selected and the necessary information from the appropriate instruments are requested; (3) new commands are then uplinked and executed by the spacecraft and (4) the resulting data are returned to Earth, starting the process again. Experience with rover tests on Earth shows that this time intensive process cannot be substantially shortened given the limited data downlink bandwidth and command cycle opportunities of real missions. Sending complete multicolor panoramas at several waypoints, for example, is out of the question for a single downlink opportunity. As a result, long traverses requiring many science command cycles would likely require many weeks, months or even years, perhaps exceeding rover design life or other constraints. Autonomous onboard science analyses can address these problems in two ways. First, it will allow the rover to transmit only "interesting" images, defined as those likely to have higher science content. Second, the rover will be able to anticipate future commands, for example acquiring and returning spectra of "interesting" rocks along with the images in which they were detected. Such approaches, coupled with appropriate navigational software, address both the data volume and command cycle bottlenecks that limit both rover mobility and science yield. We are developing algorithms to enable such intelligent decision making by autonomous spacecraft. Reflecting the ultimate level of ability we aim for, this program has been dubbed the "Grad Student on Mars Project". We envision, for example, an appropriately intelligent Athena-like rover at the Pathfinder landing site might be able to traverse over the ridge towards "Twin Peaks" to obtain better information on the stratigraphy of these "streamlined islands" or of the size, composition and morphology of boulders located on them. Along the traverse, the intelligent rover would collect and analyze images and obtain spectra of geologically interesting features or regions. The intelligent rover might also traverse further up Arcs Vallis, and find additional paleoflood stage indicators such as slackwater deposits. Recognizing additional regions where boulders are imbricated, noting changes in their size, distribution, morphology, composition and the associated changes in channel geometry would yield important information on the outflow channel's paleoflood history, Representative images and associated supporting data from these locations could be downlinked to Earth along with the data requested by scientists from the previous uplink opportunity. Our initial work has focused on recognizing geologically interesting portions of images. Here we summarize some of the algorithms to date.

Gulick, V. C.↗

NASA NTRS1981

Ozone contamination in aircraft cabins: Results from GASP data and analyses

The global atmospheric sampling program pertaining to the problem of ozone contamination in commercial airplane cabins is described. Specifically, analyses of GASP data have: confirmed the occurrence of high ozone levels in aircraft cabins and documented the ratio of ozone inside and outside the cabins of two B747 airliners, including the effects of air conditioning modifications on that ratio; defined ambient ozone climatology at commercial airplane cruise altitudes, including tabulation of encounter frequency data which were not available before GASP; and outlined procedures for estimating the frequency of flights encountering high cabin ozone levels using climatological ambient ozone data, and verified these procedures against cabin measurements.

Holdeman, J. D.↗

NASA NTRS1972

Rare-gas analyses on neutron irradiated Apollo 12 samples.

Argon, krypton, and xenon from stepwise heating of five Apollo 12 rocks that had been irradiated to a neutron fluence of about 10 to the 19th neutrons/sq cm were analyzed mass-spectrometrically. The Ar40-Ar39 ages were determined and range from 3.18 plus or minus 0.06 x 10 to the 9th years to 3.32 plus or minus 0.06 x 10 to the 9th years. Trace elements Ba, Br, I, and U were measured via the neutron-induced reactions that produce isotopes of krypton and xenon. The following concentration ranges were observed: Ba, 46 to 70 ppm; Br, 48 to 146 ppb; I, 16 to 73 ppb; and U, 170 to 247 ppb.

Alexander, E. C., Jr.↗

NASA NTRS1999

Analyses of Contaminated Solar Array Handrail Samples Retrieved from Mir

In January 1998 during, the STS-89 mission, an eight section Russian solar array panel was retrieved after more than ten years exposure to the orbital space environment on the Russian space station Mir. Two darkened handrail samples from the Russian solar array have been evaluated for contamination: a section of a white paint covered rigid handrail and a section of woven fabric over-wrapped around a flexible handhold. The handrail samples were evaluated using optical microscopy (OM), field emission scanning electron microscopy (FESEM) and energy dispersive spectroscopy (EDS). Optical properties were also obtained. Microscopy has shown the discolored areas to have thick layers of contaminant that has crazed and spalled off in regions. Energy dispersive spectroscopy revealed that the brown contaminant is composed of oxidized silicon. No silicon was present on the unexposed fabric over-wrap, and very small amounts were present in the white paint. Therefore, the contaminant layer on both samples is attributed to silicone contamination from other spacecraft materials that have been oxidized by atomic oxygen while in orbit. A significant source of the silicone contamination appears to be from the solar array itself.

deGroh, Kim K.↗