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DOE OSTI2025

DOE Repository Metadata Profile (DRMP): A Metadata Framework for Advancing Interoperability and AI Readiness Across Scientific Repositories

The Department of Energy (DOE) funds a diverse and distributed ecosystem of repositories that steward scientific data, publications, and software across its research programs, user facilities, and national laboratories. While significant progress has been made in standardizing dataset-level metadata, the metadata describing repositories themselves (their identity, governance, access interfaces, policies, and technical capabilities) remains inconsistent and fragmented across DOE-funded systems. This variability limits discoverability, interoperability, automated validation, and AI-driven analysis, all of which are increasingly essential for modern scientific workflows. To address this gap, the DOE Data Curation Working Group (DCWG) developed the DOE Repository Metadata Profile (DRMP). The DRMP is a practical, community-driven framework that defines how repositories can describe themselves in a consistent, machine-actionable, and scalable manner. The DRMP is not a new metadata schema. Instead, it is a mapping profile and structured element set capturing the essential characteristics of DOE repositories. It harmonizes repository-level metadata across six widely adopted community schemas: RE3Data; DCAT-US v3; Schema.org; Dublin Core; DataCite 4.6; and PREMIS 3.0. This harmonization eliminates reinvention and enables interoperability within DOE and across the broader scientific ecosystem. A core objective of the DRMP is to reduce burden on repositories by allowing them to reuse their existing metadata through a Rosetta-style crosswalk rather than redesigning local implementations. The profile introduces a three-level conformance model that supports incremental adoption: • Level 1 – Minimum Viable Record (MVR): foundational identification elements required for workflows, project registration, and basic repository presence. • Level 2 – Interoperable: structured metadata enabling alignment with national and international discovery systems. • Level 3 – AI-Ready: enhanced provenance, policy transparency, fixity, semantic context, and capabilities that support automated reasoning, model training governance, and machine-assisted curation. To support implementation, the DRMP includes JSON Schema definitions, OpenAPI patterns, and MCP templates that allow repositories to publish machine-readable metadata directly within existing platforms. These resources are modular and lightweight, enabling adoption without major architectural change. Adopting the DRMP enables repositories to: • Enhance discoverability and interoperability by aligning identifiers, classifications, and descriptive elements across widely used schema standards. • Support federated discovery and cross-registration across DOE systems, Data.gov, and international catalogs. • Enable AI agents and workflow orchestration systems to interpret repository-level metadata within the American Science Cloud (AmSC) through Model Context Protocol (MCP)-based context publication. • Demonstrate alignment with DOE’s open science, stewardship, and FAIR data priorities. This guidance represents a community-driven step forward. Through voluntary adoption and continued feedback, the DRMP advances a cohesive, machine-actionable description of DOE repositories that supports FAIR data practices, preparing the infrastructure for AI-enabled research, and strengthening the discoverability and reuse of DOE’s scientific outputs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Supercharged cellulases show superior thermal stability and enhanced activity towards pretreated biomass and cellulose

Non-productive binding of cellulolytic enzymes to various plant cell wall components, such as lignin and cellulose, necessitates high enzyme loadings to achieve efficient conversion of pretreated lignocellulosic biomass to fermentable sugars. Protein supercharging was previously employed as one of the strategies to reduce non-productive binding to biomass. However, various questions remain unanswered regarding the hydrolysis kinetics of supercharged enzymes towards pretreated biomass substrates and the role played by enzyme interactions with individual cell wall polymers such as cellulose and xylan. In this study, CBM2a (from Thermobifida fusca ) fused with endocellulase Cel5A (from T. fusca ) was used as the model wild-type enzyme and CBM2a was supercharged using Rosetta, to obtain eight variants with net charges spanning -14 to +6. These enzymes were recombinantly expressed in E. coli , purified from cell lysates, and their hydrolytic activities were tested against pretreated biomass substrates (AFEX and EA treated corn stover). Although the wild-type enzyme showed greater activity compared to both negatively and positively supercharged enzymes towards pretreated biomass, thermal denaturation assays identified two negatively supercharged constructs that perform better than the wild-type enzyme (~3 to 4-fold difference in activity) upon thermal deactivation at higher temperatures. To better understand the causal factor of reduced supercharged enzyme activity towards AFEX corn stover, we performed hydrolysis assays on cellulose-I/xylan/pNPC, lignin inhibition assays, and thermal stability assays. Altogether, these assays showed that the negatively supercharged mutants were highly impacted by reduced activity towards xylan whereas the positively supercharged mutants showed dramatically reduced activity towards cellulose and xylan. It was identified that a combination of impaired cellulose binding and lower thermal stability was the cause of reduced hydrolytic activity of positively supercharged enzyme sub-group. Overall, this study demonstrated a systematic approach to investigate the behavior of supercharged enzymes and identified supercharged enzyme constructs that show superior activity at elevated temperatures. Future work will address the impact of parameters such as pH, salt concentration, and assay temperature on the hydrolytic activity and thermal stability of supercharged enzymes.

09 BIOMASS FUELS↗
DOE OSTI2020

Carbonyl Sulfide (OCS): Detections in Comets C/2002 T7 (LINEAR), C/2015 ER61 (PanSTARRS), and 21P/Giacobini–Zinner and Stringent Upper Limits in 46P/Wirtanen

Carbonyl sulfide (OCS) is one of the sulfur-bearing molecules detected in different astronomical environments, including comets. The present-day sulfur chemistry in comets may reveal much about the origin of these ices and their subsequent processing history. Cometary sulfur molecules such as H{sub 2}S, H{sub 2}CS, SO{sub 2}, SO, CS, CS{sub 2}, S{sub 2}, and NS have been detected in many comets. However, OCS, the only sulfur-bearing species with fluorescence emission lines at infrared wavelengths, is under-represented in comet volatile studies, having been reported in only six comets so far. We targeted OCS with the NASA Infrared Telescope Facility in comets 46P/Wirtanen, 21P/Giacobini–Zinner, and C/2015 ER61 (PanSTARRS) in 2017–2018 using the high-resolution iSHELL spectrograph, and in C/2002 T7 (LINEAR) in 2004 using the heritage CSHELL spectrograph. In comet C/2015 ER61, the OCS abundance was similar to those measured in bright comets such as comets C/2012 S1 (ISON) and C/1996 B2 (Hyakutake), whereas in C/2002 T7 it was relatively depleted. Our OCS measurement in 21P/Giacobini–Zinner is the first definitive detection of this molecule in a Jupiter-family comet from a ground-based facility and is close to the average OCS abundance determined in comet 67P/Churyumov–Gerasimenko by the Rosetta mission. Our 3σ upper limit for comet 46P/Wirtanen is the lowest reported OCS abundance in any comet. We present production rates and mixing ratios (with respect to H{sub 2}O) for these comets and place our results in the context of comets measured to date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spatial Distribution of Ultraviolet Emission from Cometary Activity at 67P/Churyumov-Gerasimenko

The Alice ultraviolet spectrograph on board the Rosetta orbiter provided the first near-nucleus ultraviolet observations of a cometary coma from arrival at comet 67P/Churyumov-Gerasimenko in 2014 August through 2016 September. The characterization of atomic and molecular emissions in the coma revealed the unexpected contribution of dissociative electron impact emission at large heliocentric distances and during some outbursts. This mechanism also proved useful for compositional analysis, and Alice observed many cases that suggested elevated levels of the supervolatile O{sub 2}, identifiable in part to their emissions resulting from dissociative electron impact. In this paper, we present the first two-dimensional UV maps constructed from Alice observations of atomic emission from 67P during an increase in cometary activity on 2015 November 7–8. Comparisons to observations of the background coma and an earlier collimated jet are used to describe possible changes to the near-nucleus coma and plasma. To verify the mapping method and place the Alice observations in context, comparisons to images derived from the MIRO and VIRTIS-H instruments are made. The spectra and maps we present show an increase in dissociative electron impact emission and an O{sub 2}/H{sub 2}O ratio of ~0.3 for the activity; these characteristics have been previously identified with cometary outbursts seen in Alice data. Further, UV maps following the increases in activity show the spatial extent and emission variation experienced by the near-nucleus coma, informing future UV observations of comets that lack the same spatial resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Analysis of Hybrid Gas–Dust Outbursts Observed at 67P/Churyumov–Gerasimenko

Cometary outbursts offer a valuable window into the composition of comet nuclei with their forceful ejection of dust and volatiles in explosive events, revealing the interior components of the comet. Understanding how different types of outbursts influence the dust properties and volatile abundances, to better interpret what signatures can be attributed to primordial composition and what features are the result of processing, is an important task best undertaken with a multi-instrument approach. The European Space Agency Rosetta mission to 67P/Churyumov–Gerasimenko carried a suite of instruments capable of carrying out this task in the near-nucleus coma with unprecedented spatial and spectral resolution. In this work, we discuss two outbursts that occurred 2015 November 7 and were observed by three instruments on board: the Alice ultraviolet spectrograph, the Visual Infrared and Thermal Imaging Spectrometer, and the Optical, Spectroscopic, and Infrared Remote Imaging System. Together, the observations show that mixed gas and dust outbursts can have different spectral signatures representative of their initiating mechanisms, with the first outburst showing indicators of a cliff collapse origin and the second more representative of fresh volatiles being exposed via a deepening fracture. This analysis opens up the possibility of remote spectral classification of cometary outbursts with future work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Binding Predictions

The reliable prediction of the affinity of candidate peptides for the MHC is important for predicting their potential antigenicity and thus influences medical applications, such as decisions on their inclusion in T cell–based vaccines. In this study, we present a rapid, predictive computational approach that combines a popular, sequence-based artificial neural network method, NetMHCpan 4.0, with three-dimensional structural modeling. We find that the ensembles of bound peptide conformations generated by the programs MODELLER and Rosetta FlexPepDock are less variable in geometry for strong binders than for low-affinity peptides. In tests on 1271 peptide sequences for which the experimental dissociation constants of binding to the well-characterized murine MHC allele H-2D b are known, by applying thresholds for geometric fluctuations the structure-based approach in a standalone manner drastically improves the statistical specificity, reducing the number of false positives. Furthermore, filtering candidates generated with NetMHCpan 4.0 with the structure-based predictor led to an increase in the positive predictive value (PPV) of the peptides correctly predicted to bind very strongly (i.e., Kd < 100 nM) from 40 to 52% (p = 0.027). The combined method also significantly improved the PPV when tested on five human alleles, including some with limited data for training. Overall, an average increase of 10% in the PPV was found over the standalone sequence-based method. The combined method should be useful in the rapid design of effective T cell–based vaccines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

De novo design of a homo-trimeric amantadine-binding protein

The computational design of a symmetric protein homo-oligomer that binds a symmetry-matched small molecule larger than a metal ion has not yet been achieved. We used de novo protein design to create a homo-trimeric protein that binds the C 3 symmetric small molecule drug amantadine with each protein monomer making identical interactions with each face of the small molecule. Solution NMR data show that the protein has regular three-fold symmetry and undergoes localized structural changes upon ligand binding. A high-resolution X-ray structure reveals a close overall match to the design model with the exception of water molecules in the amantadine binding site not included in the Rosetta design calculations, and a neutron structure provides experimental validation of the computationally designed hydrogen-bond networks. Exploration of approaches to generate a small molecule inducible homo-trimerization system based on the design highlight challenges that must be overcome to computationally design such systems.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Cosmogenic nuclides in cometary materials: Implications for rate of mass loss and exposure history

As planned, the Rosetta mission will return to earth with a 10-kg core and a 1-kg surface sample from a comet. The selection of a comet with low current activity will maximize the chance of obtaining material altered as little as possible. Current temperature and level of activity, however, may not reliably indicate previous values. Fortunately, from measurements of the cosmogenic nuclide contents of cometary material, one may estimate a rate of mass loss in the past and perhaps learn something about the exposure history of the comet. Perhaps the simplest way to estimate the rate of mass loss is to compare the total inventories of several long-lived cosmogenic radionuclides with the values expected on the basis of model calculations. Although model calculations have become steadily more reliable, application to bodies with the composition of comets will require some extension beyond the normal range of use. In particular, the influence of light elements on the secondary particle cascade will need study, in part through laboratory irradiations of volatile-rich materials. In the analysis of cometary data, it would be valuable to test calculations against measurements of short-lived isotopes.

Herzog, G. F.↗
NASA NTRS1990

Carbon in comet dust

The association of Halley particle results with data from existing meteoritic materials that can be analyzed in the laboratory is discussed. Comet samples must exist in present collections of meteoritic materials and the Halley results provide clues for identifying them. Although it is not presently possible to positively identify cometary meteorites or cometary interplanetary dust (IDP) samples, it is possible to determine which materials are similar to Halley dust and which ones are distinctly unlike Halley. The properties of these existing Halley-compatible samples provide insight into the possible properties of cometary material. Positive identification of meteoritic comet samples or direct samples returned from a comet nucleus would of course revolutionize our ability to study carbonaceous matter in comets. Modern analytical techniques are very powerful and it is possible to perform elemental, chemical, mineralogical and even limited isotopic analysis on micron-size particles. There is an important synergism between the laboratory studies of collected samples and astronomical data from comets and interstellar grains. To fully interpret results there must be convincing methods for associating a particular class or classes of meteoritic material with comets. Ultimately this will be done by direct comet sample return such as the Rosetta mission under development by ESA. At the present time the only links that can be made involve comparison with sample properties and measurable properties of comets. Unfortunately there is at present no known unique property of cometary dust that allows its absolute identification in the laboratory. The results from Halley encounters and observation do provide much new information on cometary grains. The Halley grain compositions, density, size distribution and scattering properties all provide a basis for future investigations. Other Halley properties such as the presence of polyoxymethylene and the 3.4um emission feature could play key roles for making convincing links in the future.

Brownlee, D. E.↗
NASA NTRS1989

Satellite mapping of Nile Delta coastal changes

Multitemporal, multispectral scanner (MSS) landsat data have been used to monitor erosion and sedimentation along the Rosetta Promontory of the Nile Delta. These processes have accelerated significantly since the completion of the Aswan High Dam in 1964. Digital differencing of four MSS data sets, using standard algorithms, show that changes observed over a single year period generally occur as strings of single mixed pixels along the coast. Therefore, these can only be used qualitatively to indicate areas where changes occur. Areas of change recorded over a multi-year period are generally larger and thus identified by clusters of pixels; this reduces errors introduced by mixed pixels. Satellites provide a synoptic perspective utilizing data acquired at frequent time intervals. This permits multiple year monitoring of delta evolution on a regional scale.

Blodget, H. W.↗
NASA NTRS1991

Short-period comets

The spacecraft flybys of Comet Halley in 1986 confirmed Whipple's icy conglomerate hypothesis for cometary nuclei and showed that comets are far richer in volatiles than any other class of solar system bodies. Water is the most abundant volatile, comprising roughly 80 percent of the gas flowing out from the nucleus. Carbon monoxide is next with a content of 15 percent relative to water, though with approximately half of that coming from an extended source in the cometary coma, i.e., hydrocarbon dust grains. The detection of large numbers of hydrocarbon CHON grains was one of the more significant discoveries of the Halley flybys, as was the ground-based observation that CN occurs in jets, again indicating an extended source. Evidence was also found for more complex hydrocarbons. Estimates of the total dust-to-gas ratio for Halley range as high as 2:1, indicating that a substantial fraction of the volatile material may be tied up in solid hydrocarbons rather than ices. The role of clathrates in trapping more volatile ices is not yet understood. If Halley can be taken to be representative of all short-period comets, then the short-period comets may provide a significant source of volatiles in near-earth space. This resource is more difficult to reach dynamically than the near-earth asteriods, but the high volatile content may justify the additional effort necessary. In addition, there is considerable evidence that at least some fraction of the near-earth asteriods are extinct cometary nuclei which have evolved into asteroid orbits, and which may contain significant volatiles buried beneath an insulating lag-deposit crust of nonvolatiles. Knowledge of comets will be greatly enhanced in the near future by the Comet Rendezvous Flyby mission now under development by NASA, and by the proposed Rosetta mission.

Weissman, Paul R.↗
NASA NTRS1991

Primordial comet mantle - Irradiation production of a stable, organic crust

The thickness and survivability of a cosmic ray-generated primordial comet refractory mantle, or 'crust', are presently predicted by laboratory data and corrected estimates of cosmic ray dose to be capable of surviving a new comet's entry into the inner solar system over numerous revolutions. It is suggested that, since this mantle may be as much as several meters deep, the probe apparatus of the projected CRAF and Rosetta spacecraft will have to be extended in order to reach the desired, unprocessed cometary material. As things stand, there is a high probability that these missions will sample cometary matter than has been heavily irradiated and reprocessed in the Oort cloud.

Strazzulla, G.↗
NASA NTRS1992

Current trajectory options for a comet nucleus sample return mission

A summary of the current trajectory options available for the ESA comet nucleus sample return mission, Rosetta, is presented. These options include direct trajectories, delta-V-EGA trajectories using a Titan IV/Centaur launch vehicle with upgraded solid rocket motors, a trajectory involving a gravity assist of the earth (VEGA) prior to comet rendezvous, and one involving an additional gravity assist of the earth (VEEGA). Other propulsion options proposed and discussed are solar electric propulsion/ballistic trajectory modes and nuclear electric propulsion trajectory modes. Tables of performance data for each of these trajectory options are given.

Sauer, Carl G., Jr.↗
NASA NTRS1991

NASA mission planning for space nuclear power

An evaluation is conducted of those aspects of the Space Exploration Initiative which stand to gain from the use of nuclear powerplants. Low-power, less than 10 kW(e) missions in question encompass the Comet Rendezvous Asteroid Flyby, the Cassini mission to Saturn, the Mars Network mission, a solar probe, the Mars Rover Sample Return mission, the Rosetta comet nucleus sample return mission, and an outer planets orbiter/probe. Reactor power yielding 10-100 kW(e) can be used by advanced rovers and initial lunar and Martian outposts, as well as Jovian and Saturnian grand tours and sample-return missions.

Bennett, Gary L.↗
NASA NTRS1993

Trajectory-based heating analysis for the ESA/Rosetta earth return vehicle

A coupled, trajectory based flowfield and material thermal response analysis is presented for the European Space Agency (ESA) proposed Rosetta comet nucleus sample return vehicle. The probe returns to Earth along a hyperbolic trajectory with an entry velocity of 16.5 km/sec and requires an ablative heat shield on the forebody. Combined radiative and convective, ablating flowfield analyses were performed for the significant heating portion of the shallow ballistic entry trajectory. Both quasi-steady ablation and fully transient analyses were performed for a heat shield composed of carbon-phenolic ablative material. Quasi-steady analysis was performed using the two-dimensional, axisymmetric codes RASLE and BLIMPK. Transient computational results were obtained from the one-dimensional ablation/conduction code, CMA. Results are presented for heating, temperature and ablation rate distributions over the probe forebody for various trajectory points. Comparison of transient and quasi-steady results indicates that, for the heating pulse encountered by this probe, the quasi-static approach is conservative from the standpoint of predicted surface recession.

Henline, William D.↗
NASA NTRS1993

Computation of nonequilibrium shock layers for the comet sample return vehicles

This paper contains computational results for the flow around the body of the 'Rosetta' spacecraft. The flow is computed for the predicted trajectory point of maximum heating, using a Navier-Stokes solver coupled to the chemical kinetics. The calculations are performed for catalytic and non-catalytic boundary conditions at the wall, and with a systematic grid sensitivity study. The calculations verify some of the assumptions made in an early study, and predict the location of peak convective heating.

Cambier, Jean-Luc↗
NASA NTRS1993

The Martian valley networks: Origin by niveo-fluvial processes

The valley networks may hold the key to unlocking the paleoclimatic history of Mars. These enigmatic landforms may be regarded as the Martian equivalent of the Rosetta Stone. Therefore, a more thorough understanding of their origin and evolution is required. However, there is still no consensus among investigators regarding the formation (runoff vs. sapping) of these features. Recent climatic modeling precludes warm (0 degrees C) globally averaged surface temperatures prior to 2 b.y. when solar luminosity was 25-30 percent less than present levels. This paper advocates snowmelt as the dominant process responsible for the formation of the dendritic valley networks. Evidence for Martian snowfall and subsequent melt has been discussed in previous studies.

Rice, J. W., Jr.↗
NASA NTRS1993

Parachute Swivel Mechanism for planetary entry

A parachute swivel mechanism (PSM) for planetary entry missions such as a Mars probe (MARSNET) or return of cometary material samples (ROSETTA mission) has been developed. The purpose of the PSM is to decouple the spin of the probe from the parachute, with low friction torque, during both the deployment and descent phases. Critical requirements are high shock loads, low friction, low temperatures, and several years of storage in the deep space environment (during the cruise phase of the probe, prior to operation). The design uses a main thrust ball bearing to cope with the load requirement and a smaller thrust ball bearing for guiding of the shaft. Except for use on the Viking and Galileo swivels, it appears that this type of bearing has very rarely been employed in space mechanisms, so that little is known of its friction behavior with dry lubrication. A slip ring assembly allows the transfer of electrical power for post-reefing of the parachute. A test program has been conducted covering the environmental conditions of Mars entry and Earth reentry. This paper describes requirement constraints, model missions of planetary entries, a bearing trade-off, analyses performed, design details, the lubrication system, and test results (friction torque versus load/spin rate). In addition, the design of the test rig is addressed.

Birner, R.↗