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304 records · Page 17

Targeted assemblies of cas1 suggest CRISPR-Cas’s response to soil warming

Abstract There is an increasing interest in the clustered regularly interspaced short palindromic repeats CRISPR-associated protein (CRISPR-Cas) system to reveal potential virus–host dynamics. The universal and most conserved Cas protein, cas1 is an ideal marker to elucidate CRISPR-Cas ecology. We constructed eight Hidden Markov Models (HMMs) and assembled cas1 directly from metagenomes by a targeted-gene assembler, Xander, to improve detection capacity and resolve the diverse CRISPR-Cas systems. The eight HMMs were first validated by recovering all 17 cas1 subtypes from the simulated metagenome generated from 91 prokaryotic genomes across 11 phyla. We challenged the targeted method with 48 metagenomes from a tallgrass prairie in Central Oklahoma recovering 3394 cas1. Among those, 88 were near full length, 5 times more than in de-novo assemblies from the Oklahoma metagenomes. To validate the host assignment by cas1, the targeted-assembled cas1 was mapped to the de-novo assembled contigs. All the phylum assignments of those mapped contigs were assigned independent of CRISPR-Cas genes on the same contigs and consistent with the host taxonomies predicted by the mapped cas1. We then investigated whether 8 years of soil warming altered cas1 prevalence within the communities. A shift in microbial abundances was observed during the year with the biggest temperature differential (mean 4.16 °C above ambient). cas1 prevalence increased and even in the phyla with decreased microbial abundances over the next 3 years, suggesting increasing virus–host interactions in response to soil warming. This targeted method provides an alternative means to effectively mine cas1 from metagenomes and uncover the host communities.

54 ENVIRONMENTAL SCIENCES↗

A Mesorhizobium japonicum quorum sensing circuit that involves three linked genes and an unusual acyl-homoserine lactone signal

ABSTRACT Members of the genus Mesorhizobium, which are core components of the rhizosphere and specific symbionts of legume plants, possess genes for acyl-homoserine lactone (AHL) quorum sensing (QS). Here we show Mesorhizobium japonicum MAFF 303099 (formerly M. loti ) synthesizes and responds to N -[(2 E , 4 E )-2,4-dodecadienoyl] homoserine lactone (2 E, 4 E- C 12:2 -HSL). We show that the 2 E, 4 E- C 12:2 -HSL QS circuit involves one of four luxR-luxI -type genes found in the sequenced genome of MAFF 303099. We refer to this circuit, which appears to be conserved among Mesorhizobium species, as R1-I1. We show that two other Mesorhizobium strains also produce 2 E, 4 E- C 12:2 -HSL. The 2 E, 4 E- C 12:2 -HSL is unique among known AHLs in its arrangement of two trans double bonds. The R1 response to 2 E, 4 E- C 12:2 -HSL is extremely selective in comparison with other LuxR homologs, and the trans double bonds appear critical for R1 signal recognition. Most well-studied LuxI-like proteins use S -adenosylmethionine and an acyl-acyl carrier protein as substrates for synthesis of AHLs. Others that form a subgroup of LuxI-type proteins use acyl-coenzyme A substrates rather than acyl-acyl carrier proteins. I1 clusters with the acyl-coenzyme A-type AHL synthases. We show that a gene linked to the I1 AHL synthase is involved in the production of the QS signal. The discovery of the unique I1 product enforces the view that further study of acyl-coenzyme A-dependent LuxI homologs will expand our knowledge of AHL diversity. The involvement of an additional enzyme in AHL generation leads us to consider this system a three-component QS circuit. IMPORTANCE We report a Mesorhizobium japonicum quorum sensing (QS) system involving a novel acyl-homoserine lactone (AHL) signal. This system is known to be involved in root nodule symbiosis with host plants. The chemistry of the newly described QS signal indicated that there may be a dedicated cellular enzyme involved in its synthesis in addition to the types known for production of other AHLs. Indeed, we report that an additional gene is required for synthesis of the unique signal, and we propose that this is a three-component QS circuit as opposed to the canonical two-component AHL QS circuits. The signaling system is exquisitely selective. The selectivity may be important when this species resides in the complex microbial communities around host plants and may make this system useful in various synthetic biology applications of QS circuits.

59 BASIC BIOLOGICAL SCIENCES↗

Protein Conformational States—A First Principles Bayesian Method

Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naïve Bayes classifier from the machine learning community for use on atom-to-atom pairwise contacts. The result is an unsupervised learning algorithm that samples a ‘distribution’ over potential classification schemes. We apply the classifier to a series of test structures and one real protein, showing that it identifies the conformational transition with >95% accuracy in most cases. A nontrivial feature of our adaptation is a new connection to information entropy that allows us to vary the level of structural detail without spoiling the categorization. This is confirmed by comparing results as the number of atoms and time-samples are varied over 1.5 orders of magnitude. Further, the method’s derivation from Bayesian analysis on the set of inter-atomic contacts makes it easy to understand and extend to more complex cases.

97 MATHEMATICS AND COMPUTING↗

Arcus: The X-Ray Grating Spectrometer Explorer

Arcus will be proposed to the NASA Explorer program as a free-flying satellite mission that will enable high-resolution soft X-ray spectroscopy (8-50 Angstroms) with unprecedented sensitivity-effective areas of greater than 500 sq cm and spectral resolution greater than 2500. The Arcus key science goals are (1) to determine how baryons cycle in and out of galaxies by measuring the effects of structure formation imprinted upon the hot gas that is predicted to lie in extended halos around galaxies, groups, and clusters, (2) to determine how black holes influence their surroundings by tracing the propagation of out-flowing mass, energy and momentum from the vicinity of the black hole out to large scales and (3) to understand how accretion forms and evolves stars and circumstellar disks by observing hot infalling and outflowing gas in these systems. Arcus relies upon grazing incidence silicon pore X-ray optics with the same 12m focal length (achieved using an extendable optical bench) that will be used for the ESA Athena mission. The focused X-rays from these optics will then be diffracted by high-efficiency off-plane reflection gratings that have already been demonstrated on sub-orbital rocked flights, imaging the results with flight-proven CCD detectors and electronics. The power and telemetry requirements on the spacecraft are modest. The majority of mission operations will not be complex, as most observations will be long (~100 ksec), uninterrupted, and pre-planned, although there will be limited capabilities to observe targets of opportunity, such as tidal disruption events or supernovae with a 3-5 day turnaround. After the end of prime science, we plan to allow guest observations to maximize the science return of Arcus to the community.

Instrumentation↗

X-ray absorption spectroscopy study of Mn reference compounds for Mn speciation in terrestrial surface environments

Abstract X-ray absorption spectroscopy (XAS) offers great potential to identify and quantify Mn species in surface environments by means of linear combination fit (LCF), fingerprint, and shell-fit analyses of bulk Mn XAS spectra. However, these approaches are complicated by the lack of a comprehensive and accessible spectrum library. Additionally, molecular-level information on Mn coordination in some potentially important Mn species occurring in soils and sediments is missing. Therefore, we investigated a suite of 32 natural and synthetic Mn reference compounds, including Mn oxide, oxyhydroxide, carbonate, phosphate, and silicate minerals, as well as organic and adsorbed Mn species, by Mn K-edge X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The ability of XAS to infer the average oxidation state (AOS) of Mn was assessed by comparing XANES-derived AOS with the AOS obtained from redox titrations. All reference compounds were studied for their local (<5 Å) Mn coordination environment using EXAFS shell-fit analysis. Statistical analyses were employed to clarify how well and to what extent individual Mn species (groups) can be distinguished by XAS based on spectral uniqueness. Our results show that LCF analysis of normalized XANES spectra can reliably quantify the Mn AOS within ~0.1 v.u. in the range +2 to +4. These spectra are diagnostic for most Mn species investigated, but unsuitable to identify and quantify members of the manganate and Mn(III)-oxyhydroxide groups. First-derivative XANES fingerprinting allows the unique identification of pyrolusite, ramsdellite, and potentially lithiophorite within the manganate group. However, XANES spectra of individual Mn compounds can vary significantly depending on chemical composition and/or crystallinity, which limits the accuracy of XANES-based speciation analyses. In contrast, EXAFS spectra provide a much better discriminatory power to identify and quantify Mn species. Principal component and cluster analyses of k2-weighted EXAFS spectra of Mn reference compounds implied that EXAFS LCF analysis of environmental samples can identify and quantify at least the following primary Mn species groups: (1) Phyllo- and tectomanganates with large tunnel sizes (2 × 2 and larger; hollandite sensu stricto, romanèchite, todorokite); (2) tectomanganates with small tunnel sizes (2 × 2 and smaller; cryptomelane, pyrolusite, ramsdellite); (3) Mn(III)-dominated species (nesosilicates, oxyhydroxides, organic compounds, spinels); (4) Mn(II) species (carbonate, phosphate, and phyllosilicate minerals, adsorbed and organic species); and (5) manganosite. All Mn compounds, except for members of the manganate group (excluding pyrolusite) and adsorbed Mn(II) species, exhibit unique EXAFS spectra that would allow their identification and quantification in mixtures. Therefore, our results highlight the potential of Mn K-edge EXAFS spectroscopy to assess bulk Mn speciation in soils and sediments. A complete XAS-based speciation analysis of bulk Mn in environmental samples should preferably include the determination of Mn valences following the “Combo” method of Manceau et al. (2012), EXAFS LCF analyses based on principal component and target transformation results, as well as EXAFS shell-fit analyses for the validation of LCF results. For this purpose, all 32 XAS reference spectra are provided in the Online Materials1 for further use by the scientific community.

Geochemistry & Geophysics↗

Identification and Control of Aircrafts using Multiple Models and Adaptive Critics

We compared two possible implementations of local linear models for control: one approach is based on a self-organizing map (SOM) to cluster the dynamics followed by a set of linear models operating at each cluster. Therefore the gating function is hard (a single local model will represent the regional dynamics). This simplifies the controller design since there is a one to one mapping between controllers and local models. The second approach uses a soft gate using a probabilistic framework based on a Gaussian Mixture Model (also called a dynamic mixture of experts). In this approach several models may be active at a given time, we can expect a smaller number of models, but the controller design is more involved, with potentially better noise rejection characteristics. Our experiments showed that the SOM provides overall best performance in high SNRs, but the performance degrades faster than with the GMM for the same noise conditions. The SOM approach required about an order of magnitude more models than the GMM, so in terms of implementation cost, the GMM is preferable. The design of the SOM is straight forward, while the design of the GMM controllers, although still reasonable, is more involved and needs more care in the selection of the parameters. Either one of these locally linear approaches outperform global nonlinear controllers based on neural networks, such as the time delay neural network (TDNN). Therefore, in essence the local model approach warrants practical implementations. In order to call the attention of the control community for this design methodology we extended successfully the multiple model approach to PID controllers (still today the most widely used control scheme in the industry), and wrote a paper on this subject. The echo state network (ESN) is a recurrent neural network with the special characteristics that only the output parameters are trained. The recurrent connections are preset according to the problem domain and are fixed. In a nutshell, the states of the reservoir of recurrent processing elements implement a projection space, where the desired response is optimally projected. This architecture trades training efficiency by a large increase in the dimension of the recurrent layer. However, the power of the recurrent neural networks can be brought to bear on practical difficult problems. Our goal was to implement an adaptive critic architecture implementing Bellman s approach to optimal control. However, we could only characterize the ESN performance as a critic in value function evaluation, which is just one of the pieces of the overall adaptive critic controller. The results were very convincing, and the simplicity of the implementation was unparalleled.

Principe, Jose C.↗

Information Systems Coordinate Emergency Management

The rescue crews have been searching for the woman for nearly a week. Hurricane Katrina devastated Hancock County, the southernmost point in Mississippi, and the woman had stayed through the storm in her beach house. There is little hope of finding her alive; the search teams know she is gone because the house is gone. Late at night in the art classroom of the school that is serving as the county s emergency operations center, Craig Harvey is discussing the search with the center s commander. Harvey is the Chief Operating Officer of a unique company called NVision Solutions Inc., based at NASA s Stennis Space Center in Bay St. Louis, only a couple of miles away. He and his entire staff have set up a volunteer operation in the art room, supporting the emergency management efforts using technology and capabilities the company developed through its NASA partnerships. As he talks to the commander, Harvey feels an idea taking shape that might lead them to the woman s location. Working with surface elevation data and hydrological principles, Harvey creates a map showing how the floodwaters from the storm would have flowed along the topography of the region around the woman s former home. Using the map, search crews find the woman s body in 15 minutes. Recovering individuals who have been lost is a sad reality of emergency management in the wake of a disaster like Hurricane Katrina in 2005. But the sooner answers can be provided, the sooner a community s overall recovery can take place. When damage is extensive, resources are scattered, and people are in dire need of food, shelter, and medical assistance, the speed and efficiency of emergency operations can be the key to limiting the impact of a disaster and speeding the process of recovery. And a key to quick and effective emergency planning and response is geographic information. With a host of Earth-observing satellites orbiting the globe at all times, NASA generates an unmatched wealth of data about our ever-changing planet. This information can be captured, analyzed, and visualized by geographic information systems (GIS) to produce maps, charts, and other tools that can reveal information essential to a wide variety of applications including emergency management. Knowing precise, real-time information about the size, location, environmental conditions, and resulting damage of an event like a flood or wildfire as well as the location and numbers of emergency responders and other resources contributes directly to the effectiveness of disaster mitigation. The need for such information is also evident when responding to homeland security threats, such as a terrorist attack. Recognizing the value of its geospatial information resources for this and other purposes, in 1998 Stennis and the state of Mississippi partnered to form what became the Enterprise for Innovative Geospatial Solutions (EIGS) industry cluster, supporting the growth of remote sensing and GIS-based research and business. As part of EIGS, several companies partnered with NASA through dual use and Small Business Innovation Research (SBIR) contracts. Among those was NVision.

Source record↗

Single-Cell Genomics of Novel Actinobacteria With the Wood–Ljungdahl Pathway Discovered in a Serpentinizing System

Serpentinite-hosted systems represent modern-day analogs of early Earth environments. In these systems, water-rock interactions generate highly alkaline and reducing fluids that can contain hydrogen, methane, and low-molecular-weight hydrocarbons-potent reductants capable of fueling microbial metabolism. In this study, we investigated the microbiota of Hakuba Happo hot springs (~50°C; pH~10.5–11), located in Nagano (Japan), which are impacted by the serpentinization process. Analysis of the 16S rRNA gene amplicon sequences revealed that the bacterial community comprises Nitrospirae (47%), “Parcubacteria” (19%), Deinococcus-Thermus (16%), and Actinobacteria (9%), among others. Notably, only 57 amplicon sequence variants (ASV) were detected, and fifteen of these accounted for 90% of the amplicons. Among the abundant ASVs, an early-branching, uncultivated actinobacterial clade identified as RBG-16-55-12 in the SILVA database was detected. Ten single-cell genomes (average pairwise nucleotide identity: 0.98–1.00; estimated completeness: 33–93%; estimated genome size: ~2.3 Mb) that affiliated with this clade were obtained. Taxonomic classification using single copy genes indicates that the genomes belong to the actinobacterial class-level clade UBA1414 in the Genome Taxonomy Database. Based on metabolic pathway predictions, these actinobacteria are anaerobes, capable of glycolysis, dissimilatory nitrate reduction and CO 2 fixation via the Wood–Ljungdahl (WL) pathway. Several other genomes within UBA1414 and two related class-level clades also encode the WL pathway, which has not yet been reported for the Actinobacteria phylum. For the Hakuba actinobacterium, the energy metabolism related to the WL pathway is likely supported by a combination of the Rnf complex, group 3b and 3d [NiFe]-hydrogenases, [FeFe]-hydrogenases, and V-type (H + /Na + pump) ATPase. The genomes also harbor a form IV ribulose 1,5-bisphosphate carboxylase/oxygenase (RubisCO) complex, also known as a RubisCO-like protein, and contain signatures of interactions with viruses, including clustered regularly interspaced short palindromic repeat (CRISPR) regions and several phage integrases. This is the first report and detailed genome analysis of a bacterium within the Actinobacteria phylum capable of utilizing the WL pathway. The Hakuba actinobacterium is a member of the clade UBA1414/RBG-16-55-12, formerly within the group “OPB41.” We propose to name this bacterium ‘Candidatus Hakubanella thermoalkaliphilus.'

59 BASIC BIOLOGICAL SCIENCES↗

Chile Wildfires: Utilizing NASA and NOAA Earth Observations to Determine Lightning-ignited Wildfire Risks in Central Chile

In recent years, Central Chile has experienced wildfires of increasing frequency and intensity which threaten natural resources and communities. The Corporación Nacional Forestal (CONAF) responds to wildfires caused by a variety of ignitions, including lightning, but it is difficult to determine the prevalence of lightning-ignited wildfires based solely on ground observations. In collaboration with CONAF and the Embassy of Chile, Agricultural Office, the team used Earth observations to map coincidence of lightning strikes and wildfire ignitions. The Active Fire Product of Suomi NPP Visible Infrared Imaging Radiometer Suite (VIIRS) identified wildfires as thermal anomalies, which the team compared to the lightning events detected by NOAA’s GOES-16 Geostationary Lightning Mapper (GLM). Next, the team mapped lightning strike frequency and lightning related wildfires across the study area. Finally, the team calculated and mapped a relative estimate of lightning-ignited wildfire vulnerability across the year, fire season (December – March), and off-season (April – November) by summing the following factors: lightning frequency, the Normalized Difference Moisture Index (NDMI) and land surface temperature (LST). These risks were then weighted by fuel availability. Preliminary analysis of the lightning fire relationship showed a spatiotemporal coincidence, primarily in the South-central region of study, near Temuco, and isolated areas on the Andean front. The team identified areas at risk of lightning-induced wildfires, predominantly in the northern third of the study area and along the Andean front. Adjusting the relative weight of risk factors and improving the lightning and fire coincidence map by clustering VIIRS thermal anomalies into fire events could reduce discrepancies and improve risk assessments for future work.

Christopher Matechik↗

MODIS NDVI Change Detection Techniques and Products Used in the Near Real Time ForWarn System for Detecting, Monitoring, and Analyzing Regional Forest Disturbances

This presentation discusses MODIS NDVI change detection methods and products used in the ForWarn Early Warning System (EWS) for near real time (NRT) recognition and tracking of regionally evident forest disturbances throughout the conterminous US (CONUS). The latter has provided NRT forest change products to the forest health protection community since 2010, using temporally processed MODIS Aqua and Terra NDVI time series data to currently compute and post 6 different forest change products for CONUS every 8 days. Multiple change products are required to improve detectability and to more fully assess the nature of apparent disturbances. Each type of forest change product reports per pixel percent change in NDVI for a given 24 day interval, comparing current versus a given historical baseline NDVI. EMODIS 7 day expedited MODIS MOD13 data are used to obtain current and historical NDVIs, respectively. Historical NDVI data is processed with Time Series Product Tool (TSPT); and 2) the Phenological Parameters Estimation Tool (PPET) software. While each change products employ maximum value compositing (MVC) of NDVI, the design of specific products primarily differs in terms of the historical baseline. The three main change products use either 1, 3, or all previous years of MVC NDVI as a baseline. Another product uses an Adaptive Length Compositing (ALC) version of MVC to derive an alternative current NDVI that is the freshest quality NDVI as opposed to merely the MVC NDVI across a 24 day time frame. The ALC approach can improve detection speed by 8 to 16 days. ForWarn also includes 2 change products that improve detectability of forest disturbances in lieu of climatic fluctuations, especially in the spring and fall. One compares current MVC NDVI to the zonal maximum under the curve NDVI per pheno-region cluster class, considering all previous years in the MODIS record. The other compares current maximum NDVI to the mean of maximum NDVI for all previous MODIS years.

Spruce, Joseph P.↗

Enhancements to the GRIDGEN structured grid generation system for internal and external flow applications

GRIDGEN is a government domain software package for interactive generation of multiple block grids around general configurations. Though it has been freely available since 1989, it has not been widely embraced by the internal flow community due to a misconception that it was designed for external flow use only. In reality GRIDGEN has always worked for internal flow applications, and GRIDGEN ongoing enhancements are increasing the quality of and efficiency with which grids for external and internal flow problems may be constructed. The software consists of four codes used to perform the four steps of the grid generation process. GRIDBLOCK is first used to decompose the flow domain into a collection of component blocks and then to establish interblock connections and flow solver boundary conditions. GRIDGEN2D is then used to generate surface grids on the outer shell of each component block. GRIDGEN3D generates grid points on the interior of each block, and finally GRIDVUE3D is used to inspect the resulting multiple block grid. Three of these codes (GRIDBLOCK, GRIDGEN2D, and GRIDVUE3D) are highly interactive and graphical in nature, and currently run on Silicon Graphics, Inc., and IBM RS/6000 workstations. The lone batch code (GRIDGEN3D) may be run on any of several Unix based platforms. Surface grid generation in GRIDGEN2D is being improved with the addition of higher order surface definitions (NURBS and parametric surfaces input in IGES format and bicubic surfaces input in PATRAN Neutral File format) and double precision mathematics. In addition, two types of automation have been added to GRIDGEN2D that reduce the learning curve slope for new users and eliminate work for experienced users. Volume grid generation using GRIDGEN3D has been improved via the addition of an advanced hybrid control function formulation that provides both orthogonality and clustering control at the block faces and clustering control on the block interior.

Steinbrenner, John P.↗

NASA/GEWEX SRB Surface Radiation Budget Fluxes Through the Prism of Weather States

The NASA/GEWEX Surface Radiation Budget Version 4 (SRB Rel4) product is now publicly available, covering the period from July 1983 through June 2017. This supersedes the SRB Rel3 (Stackhouse et al., 2011) product which has been used in the community for a wide variety of applications, including climate model validation, agriculture, solar energy, and architecture. SRB Rel4 uses the newly recalibrated and processed ISCCP HXS product as its primary input for cloud and radiance data, replacing ISCCP DX with a ninefold increase in pixel count (10km instead of 30km). This version retains a 1°x1° resolution but benefits from a much larger number of samples per grid box than the SRB Rel3. ISCCP also provides an atmospheric temperature and moisture dataset known as nnHIRS which we use here, along with Seaflux and Landflux surface and near-surface meteorological parameters. Rel4 incorporates several important algorithm improvements. These include recalculated shortwave (SW) atmospheric transmissivities and reflectivities yielding a somewhat less transmissive atmosphere. Both shortwave and longwave (LW) now also include variable aerosol composition and radiative properties, allowing for the use of a detailed aerosol history from the Max Planck Institute Aerosol Climatology (MACv1). LW and SW algorithms now produce pristine sky fluxes, allowing the aerosol flux effects to be quantified. For SW, ocean albedo and snow/ice albedo are improved from Release 3. Total solar irradiance is now variable, and reduced to an average of 1361 Wm-2. The radiative treatment of ice cloud is improved. For the LW, a climatological monthly varying spectral surface emissivity is added. Here we evaluate the SRB Rel4 top of atmosphere (TOA) and surface fluxes in the context of weather states and oceanic regions. Weather states (Tselioudis et al., 2013, Tselioudis et al., 2021) are defined by K-means clustering 2-D histograms of satellite-retrieved cloud optical depths and cloud top pressures. The most recent (Tselioudis et al., 2021) weather states derived from the International Satellite Cloud Climatology Project (ISCCP) H-series data results in eight cloud weather states and one clear sky weather state, for a total of nine weather states. We examine the statistics of SRB Rel4 fluxes for each weather state and a variety of relevant land and ocean regions. We compare to similar analyses performed on CERES EBAF and SYN1Deg flux products, and validate against Baseline Surface Radiometer Network (BSRN) land stations and Pacific Marine Environmental Laboratory (PMEL) ocean buoy data. It is demonstrated that the weather state concept is valuable when examining the comparative strengths and weaknesses of satellite radiative flux algorithms.

Atmospheric Radiation↗

Emerging Electrochemical Techniques for Probing Site Behavior in Single-Atom Electrocatalysts

Single-atom catalysts (SACs) have aroused tremendous interest over the past decade, particularly in the community of energy and environment-related electrocatalysis. A rapidly growing number of recent publications have recognized it as a promising candidate with maximum atomic utilization, distinct activity, and selectivity in comparison to bulk catalysts and nanocatalysts. However, the complexity of localized coordination environments and the dispersion of isolated sites lead to significant difficulties when it comes to gaining insight into the intrinsic behavior of electrocatalytic reactions. Furthermore, the low metal loadings of most SACs make conventional ensemble measurements less likely to be accurate on the subnanoscale. Thus, it remains challenging to probe the activity and properties of individual atomic sites by available commercial instruments and analytical methods. In spite of this, continuing efforts have lately focused on the development of advanced measurement methodologies, which are very useful to the fundamental understanding of SACs. There have recently been a number of in situ/operando techniques applied to SACs, such as electron microscopy, spectroscopy, and other analysis methods, which support relevant functions to identify the active sites and reaction intermediates and to investigate the dynamic behavior of localized structures of the catalytic sites. This Account aims to present recent electrochemical probing techniques which can be used to identify single-atomic catalytic sites within solid supports. First, we describe the basic principles of molecular probe methods for the study and analysis of electrocatalytic site behavior. In particular, the in situ probing technique enabled by surface interrogation scanning electrochemical microscopy (SISECM) can measure the active site density and kinetic rate with high resolution. An alternative electrochemical probing technique is further demonstrated on the basis of single-entity electrochemistry, which allows the unique electrochemical imaging of the size and catalytic rate of single atoms, molecules, and clusters. Next, the merits and limitations of different electrochemical techniques are then discussed, along with perspectives for future prospects. Apart from this, we further showcase the powerful capability of emerging electrochemical probing techniques for determining significant effects and properties of SACs for various electrocatalytic reactions, including oxygen reduction and evolution, hydrogen evolution, and nitrate reduction. Overall, electrochemical techniques with atomic resolution have greatly increased opportunities for observing, measuring, and understanding the surface and interface chemistry during energy conversion. In the future, it is anticipated that the development of electrochemical probing techniques will be advanced with innovative perspectives on the behavior and features of SACs. We hope that this Account can contribute in several ways to promoting the fundamental knowledge and technical progress of emerging electrochemical measurements for studying SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using XR for Improving Scientific Discovery With Numerical Weather Models

Earth science (ES) digital twins will help us understand the complex interactions and interrelationships that make up our Earth system and the impacts of earth science phenomena on it. Our work addresses two underdeveloped areas in current ES digital twin work: improving the understanding and interaction with ES model outputs by using Virtual and Mixed Reality (XR) tools and improving the non-intuitive mapping of continuous ES natural phenomena to gridded reference frames in current numerical models. Traditionally, scientists working on ES view and analyze the results of calculated or measured observables with static 1-dimensional (1D), 2D or 3D plots displayed on flat computer screens or paper. Using such limited mediums, it can be very difficult to identify, track and understand the evolution of key features due to poor viewing angles and the nature of flat computer screens. In addition, numerical models, such as the NASA Goddard Earth Observing System (GEOS) ES model, are almost exclusively formulated, visualized and analyzed in an Eulerian reference frame with fixed grid points in space and time. However, ES phenomena such as convective clouds, hurricanes and wildfire smoke plumes are visualized and analyzed in a Lagrangian reference frame: therefore it is often difficult and unnatural to understand these phenomena in relation to each other, visualized either in an Eulerian or Lagrangian context. In 3D visualizations, data generally takes one of three forms: gridded (e.g., voxelized) data, where space is divided into regions; point clouds, where data is represented as a set of points; and meshes, where objects are rendered as surfaces composed of small polygons (usually triangles). A gridded, Eulerian reference frame has been the default representation for the 2D visual analysis of atmospheric data in part because the numerical methods used to generate atmospheric model data in the first place use a gridded approach, with equations defining the relationships between the physical variables in each of a grid's cells across successive timesteps. In our work, we are particularly interested in data from GEOS. Another reason why gridded representations tend to be used for visualizing data from such models is because trajectories are difficult to interpret from representations on 2D surfaces, due to line-of-sight ambiguity. Instead of a fixed grid from GEOS, we embed a trajectory model to simulate particles' movement throughout a GEOS run. We then ingest these particle trajectories as animated point clouds with a NASA open source XR toolkit, the Mixed Reality Exploration Toolkit (MRET), and merge GEOS data with ES phenomena data onto one combined visualization that the user can intuitively interact with. Efficient rendering of arbitrarily large point clouds is an ongoing challenge being addressed by the computer science community, with the GPU-based optimizations and efficient GPU memory utilization a common theme of recent advances, especially for XR, where sustained high frame rate is mandatory to save the user from suffering due to simulation sickness. In this work, we describe and evaluate our progress in choosing and implementing appropriate methods for rendering arbitrarily large point clouds within MRET for XR. While tracking the XR headset enables the immersion of a user within a 3D scene of a data visualization, tracking of XR handheld controllers or user’s hands enables us to implement intuitive user interactions with the visualized datasets. Conventional tools require a user working with an ES visualization to conduct many interactions to commit their intended selections or manipulations with a visualized dataset; for example to specify a set of points in 3D space. Doing so in a 2D flat screen interface has traditionally required specifying a set of points in three distinct 2D coordinate systems (XY, XZ, and YZ), which is cumbersome. In other scientific domains, it has been shown that specifying or selecting a location or volume in XR using handheld controllers or tracked hands allows for greater speed and accuracy. We anticipate the same will hold true for atmospheric data, and we will share initial results of measuring the utility of such an interface. Notably, as the data being visualized is generated by GEOS as a prediction based on initial conditions, an intended application of our tool is to serve as part of an iterative feedback loop. Through XR, a scientist will review and manipulate a GEOS model run, modifying the conditions as needed to do subsequent runs of GEOS. Thereby, XR-based improvements to speed and accuracy of 3D tagging of points minimizes the effort required by both the scientist and the computer cluster conducting the necessary calculations.

Thomas Grubb↗

Ares V: Game Changer for National Security Launch

NASA is designing the Ares V cargo launch vehicle to vastly expand exploration of the Moon begun in the Apollo program and enable the exploration of Mars and beyond. As the largest launcher in history, Ares V also represents a national asset offering unprecedented opportunities for new science, national security, and commercial missions of unmatched size and scope. The Ares V is the heavy-lift component of NASA's dual-launch architecture that will replace the current space shuttle fleet, complete the International Space Station, and establish a permanent human presence on the Moon as a stepping-stone to destinations beyond. During extensive independent and internal architecture and vehicle trade studies as part of the Exploration Systems Architecture Study (ESAS), NASA selected the Ares I crew launch vehicle and the Ares V to support future exploration. The smaller Ares I will launch the Orion crew exploration vehicle with four to six astronauts into orbit. The Ares V is designed to carry the Altair lunar lander into orbit, rendezvous with Orion, and send the mated spacecraft toward lunar orbit. The Ares V will be the largest and most powerful launch vehicle in history, providing unprecedented payload mass and volume to establish a permanent lunar outpost and explore significantly more of the lunar surface than was done during the Apollo missions. The Ares V consists of a Core Stage, two Reusable Solid Rocket Boosters (RSRBs), Earth Departure Stage (EDS), and a payload shroud. For lunar missions, the shroud would cover the Lunar Surface Access Module (LSAM). The Ares V Core Stage is 33 feet in diameter and 212 feet in length, making it the largest rocket stage ever built. It is the same diameter as the Saturn V first stage, the S-IC. However, its length is about the same as the combined length of the Saturn V first and second stages. The Core Stage uses a cluster of five Pratt & Whitney Rocketdyne RS-68B rocket engines, each supplying about 700,000 pounds of thrust. Its propellants are liquid hydrogen and liquid oxygen. The two solid rocket boosters provide about 3.5 million pounds of thrust at liftoff. These 5.5-segment boosters are derived from the 4-segment boosters now used on the Space Shuttle, and are similar to those used in the Ares I first stage. The EDS is powered by one J-2X engine. The J-2X, which has roughly 294,000 pounds of thrust, also powers the Ares I Upper Stage. It is derived from the J-2 that powered the Saturn V second and third stages. The EDS performs two functions. Its initial suborbital burns will place the lunar lander into a stable Earth orbit. After the Orion crew vehicle, launched separately on an Ares I, docks with the lander/EDS stack, EDS will ignite a second time to put the combined 65-metric ton vehicle into a lunar transfer orbit. When it stands on the launch pad at Kennedy Space Center late in the next decade, the Ares V stack will be approximately 381 feet tall and have a gross liftoff mass of 8.1 million pounds. The current point-of-departure design exceeds Saturn V s mass capability by approximately 40 percent. Using the current payload shroud design, Ares V can carry 315,000 pounds to 29-degree low Earth orbit (LEO) or 77,000 pounds to a geosynchronous orbit. Another unique aspect of the Ares V is the 33-foot-diameter payload shroud, which encloses approximately 30,400 cubic feet of usable volume. A larger hypothetical shroud for encapsulating larger payloads has been studied. While Ares V makes possible larger payload masses and volumes, it may alternately make possible more cost-effective mission design if the relevant payload communities are willing to consider an alternative to the existing approach that has driven them to employ complexity to solve current launch vehicle mass and volume constraints. By using Ares V s mass and volume capabilities as margin, payload designers stand to reduce development risk and cost. Significant progress has been made on the Ares V to support a plaed fiscal 2011 authority-to-proceed (ATP) milestone. The Ares V team is actively reaching out to external organizations during this early concept phase to ensure that the Ares V vehicle can be leveraged for national security, science, and commercial development needs. This presentation will discuss Ares V vehicle configuration, the path to the current concept, accomplishments to date, and potential payload utilization opportunities.

Sumrall, Phil↗

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john↗