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Measuring In-Plane Displacements with Variable Sensitivity Using Diffractive Optic Interferometry

This paper introduces a method called diffractive optic interferometry (DOI) which allows in-plane displacement components to be measured with variable sensitivity. DOI relies on binary optical elements fabricated as phase-type Dammann gratings which produce multiple diffraction orders of nearly equal intensity. Sensitivity is varied by combining the different wavefronts produced by a conjugate pair of these binary optical elements; a transmission element is used to produce several illumination beams while a reflective element, replicated on the surface of a specimen, provides the reference for the undeformed state. The steps taken to design and fabricate these binary optical elements are described. The specimen grating is characterized, and tested on a disk subjected to diametrical compression. Overall, the results are excellent, with experimental data agreeing to within a few percent of the theoretical predictions.

Shepherd, Robert L.↗

Polar Northern Hemisphere Middle Atmospheric Influence due to Energetic Particle Precipitation in January 2005

Solar eruptions and geomagnetic activity led to energetic particle precipitation in early 2005, primarily during the January 16-21 period. Production of OH and destruction of ozone have been documented due to the enhanced energetic solar proton flux in January 2005 [e.g., Verronen et al., Geophys. Res. Lett.,33,L24811,doi:10.1029/2006GL028115, 2006; Seppala et al., Geophys. Res. Lett.,33,L07804, doi:10.1029/2005GL025571,2006]. These solar protons as well as precipitating electrons also led to the production of NO(x) (NO, NO2). Our simulations with the Whole Atmosphere Community Climate Model (WACCM) show that NO(x) is enhanced by 20-50 ppbv in the polar Northern Hemisphere middle mesosphere (approx.60-70 km) by January 18. Both the SCISAT-1 Atmospheric Chemistry Experiment (ACE) NO(x) measurements and Envisat Michelson Interferometer for Passive Atmospheric Sounding (MIP AS) nighttime NO2 observations show large increases during this period, in reasonable agreement with WACCM predictions. Such enhancements are considerable for the mesosphere and led to simulated increases in polar Northern Hemisphere upper stratospheric odd nitrogen (NO(y)) of2-5 ppbv into February 2005. The largest ground level enhancement (GLE) of solar cycle 23 occurred on January 20, 2005 with a neutron monitor increase of about 270 percent [Gopalswamy et al., 29th International Cosmic Ray Conference, Pune,00,101-104,2005]. We found that protons of energies 300 to 20,000 MeV, not normally included in our computations, led to enhanced stratospheric NO(y) of less than 1 percent as a result of this GLE. The atmospheric impact of precipitating middle energy electrons (30-2,500 keV) during the January 16-21, 2005 period is also of interest, and an effort is ongoing to include these in WACCM computations. This presentation will show both short- and longer-term changes due to the January 2005 energetic particle precipitation.

Jackman, Charles H.↗

The Next Landsat Satellite: The Landsat Data Continuity Mission

The Landsat program is one of the longest running satellite programs for Earth observations from space. The program was initiated by the launch of Landsat 1 in 1972. Since then a series of six more Landsat satellites were launched and at least one of those satellites has been in operations at all times to continuously collect images of the global land surface. The Department of Interior (DOI) U.S. Geological Survey (USGS) preserves data collected by all of the Landsat satellites at their Earth Resources Observation and Science (EROS) Center in Sioux Falls, South Dakota. This 40-year data archive provides an unmatched record of the Earth's land surface that has undergone dramatic changes in recent decades due to the increasing pressure of a growing population and advancing technologies. EROS provides the ability for anyone to search the archive and order digital Landsat images over the internet for free. The Landsat data are a public resource for observing, characterizing, monitoring, trending, and predicting land use change over time providing an invaluable tool for those addressing the profound consequences of those changes to society. The most recent launch of a Landsat satellite occurred in 1999 when Landsat 7 was placed in orbit. While Landsat 7 remains in operation, the National Aeronautics and Space Administration (NASA) and the DOI/ USGS are building its successor satellite system currently called the Landsat Data Continuity Mission (LDCM). NASA has the lead for building and launching the satellite that will carry two Earth-viewing instruments, the Operational Land Imager (OLI) and the Thermal Infrared Sensor (TIRS). The OLI will take images that measure the amount of sunlight reflected by the land surface at nine wavelengths of light with three of those wavelengths beyond the range of human vision. T1RS will collect coincident images that measure light emitted by the land surface as a function of surface temperature at two longer wavelengths well beyond the range of human vision. The DOI/USGS is developing the ground system that will command and control the LDCM satellite in orbit and manage the OLI and TIRS data transmitted by the satellite. DOI/USGS will thus operate the satellite and collect, archive, and distribute the image data as part of the EROS archive. DOI/USGS has committed to renaming LDCM as Landsat 8 following launch. By either name the satellite and its sensors will extend the 40-year archive with images sufficiently consistent with data from earlier Landsat satellites to allow multi-decadal, broad-area studies of our dynamic landscapes. The next Landsat satellite and ground system are on schedule for a January, 2013 launch.

Rons, James R.↗

The Effects of Uncertainty in Initial CME Input Parameters on Deflection, Rotation, Bz, and Arrival Time Predictions

Understanding the effects of coronal mass ejections (CMEs) requires knowing if and when they will impact and their properties upon impact. Of particular importance is the strength of a CME's southward magnetic field component (Bz ). Kay et al. (2013, https://doi:10.1088/0004-637X/775/1/5, 2015, https://doi:10.1088/948 0004-637X/805/2/168) have shown that the simplified analytic model Forecasting a CME's Altered Trajectory (ForeCAT) can reproduce the deflection and rotation of CMEs. Kay, Gopalswamy, Reinard, and Opher (2017, https://doi.org/10.3847/1538-4357/835/2/117) introduced ForeCAT In situ Data Observer, which uses ForeCAT results to simulate magnetic field profiles. ForeCAT In situ Data Observer reproduces the in situ observations on roughly hourly time scales, suggesting that these models could be extremely useful for predictions of Bz . However, as with all models, both models are sensitive to their input parameters, which may not be precisely known for predictions. We explore this sensitivity using ensembles having small changes in the initial latitude, longitude, and orientation of the erupting CME. We explore the effects of different background magnetic field models and find that the changes in deflection and rotation resulting from the uncertainty in the initial parameters tend to exceed the changes from dierent magnetic backgrounds. The range in the in situ proles tends to scale with the range in the deflection and rotation. We also consider a simple arrival time model using ForeCAT results and nd an average absolute error of only 3 hr. We show that an uncertainty in the CME position of 8.1 ± 6.9 leads to variations of 6 hr in the arrival time. This measure depends strongly on the location of impact within the CME with the arrival time changing less for impacts near the nose.

Kay, Christina D.↗

Application of ML/AI for Identifying Earth Science Datasets in Research Publications

NASA Data Active Archive Centers, or DAACs, ingest, store and distribute data acquired from satellites, ground systems as well as modelling data. These data are organized by the datasets, each presenting collection of files usually associated with the certain mission, instrument, processing level, parameter(s), algorithm and/or model. The number of datasets offered by a single DAAC to the public varies. GES DISC, for example, currently offers for public use approximately ~1,300 datasets. While each publicly offered dataset comes with supporting documentation, it is challenging for novice and even experienced scientists to navigate among the datasets that offer similar parameters to find the datasets for their particular research application. Supplying dataset documentation with the scientific paper citations that refer to that dataset provides means for the dataset users to educate themselves with the application research that dataset is being used in. Collecting citations of the papers that use the datasets for their research yield valuable insights into application areas of those datasets, information about usage of the dataset groups for specific applications and those application topics. It also gives insights into the “deep metrics” of the dataset usage, as opposed to the common metrics of the dataset usage such as number of users who downloaded the dataset files and volumes of downloaded data. Association of a certain scientific paper with the dataset(s) presents a challenge because most of the paper authors do not properly cite the datasets, datasets usually have cryptic names and Digital Object Identifiers (DOIs) that are used for dataset identification were assigned to the datasets only few years ago. Simple Google or online library search do not provide even meaningful fraction of the results when performed by the dataset name or DOI, however they provide too many results when the search is done by more broader terms such as mission and instrument names. Attempts to create an AI system capable to identify dataset in the scientific papers have already been made using neural networks classifiers on the basis of the dataset mission, instrument and variable name. This method was applied to NASA SEDAC, which has 41 datasets in total. In GES DISC there can be as many as ~100 datasets per mission/instrument with some of the datasets consisting of multiple variables so there is a need for more differentiating parameters for dataset identification in the paper. The approach we are currently investigating is creating AI classifiers that are based on multiple dataset features, or keywords, extracted from the NASA Earthdata Common Dataset Repository (CMR). The features are weighted based on how precisely they can identify a dataset. The classifier uses preprocessed paper text as input and searches for the CMR datasets whose feature sets are the closest to the feature sets contained in the paper. The challenges of dataset identification include variety of ways the paper authors describe the datasets in their papers and incomplete tagging of the CMR dataset description (DIFs).

Irina Gerasimov↗

KS4A-Omics1.0_FspDS682

Soil fungi facilitate the translocation of inorganic nutrients from soil minerals to other microorganisms and plants. This ability is particularly advantageous in impoverished soils, because fungal mycelial networks can bridge otherwise spatially disconnected and inaccessible nutrient hotspots. However, the molecular mechanisms underlying fungal mineral weathering and transport through soil remains poorly understood. Here, we addressed this knowledge gap by directly visualizing nutrient acquisition and transport through fungal hyphae in a mineral doped soil micromodel using a multimodal imaging approach. Here, we observed how a representative of common saprotrophic soil fungi, Fusarium sp. DS 682, exhibited a mechanosensory response (thigmotropism) around obstacles and through pore spaces (~12 μm) in the presence of minerals.This study establishes the significance of fungal biology and nutrient translocation mechanisms in maintaining fungal growth under water and nutrient limitations in a soil-like microenvironment, using a high-throughput multi-omic analysis approach. Data package KS4A-Omics.1.0_FspDS682 (Publication: Fungal Mineral Weathering Mechanisms Revealed Through Direct Molecular Visualization) contents reported here are the first version (1.0) and contain pre- and post-processed data using high throughput data capture technologies for multi-omic analysis and integration, this data package contains raw and post-processed experimental data for X-Ray Absorption Near Edge Structure Spectroscopy (XANES/XRF), Optical Microscopy, Proteomics, Scanning Electron Microscope (SEM), Time-of-Flight Secondary Ion Mass Spectroscopy (ToF-SIMS), X-Ray Diffraction Spectroscopy (XRD) files, and X- Ray Photoelectron Spectroscopy (XPS) using EMSL capabilities. This data package DOI contains a comprehensive collection of high-throughput multi-omics data and process metadata catalog. Support files include additional data download contents “Read Me” with dataset descriptor information and data source method application ontologies (see data dictionary section). Reported data download content is structured for compliance with reported guidelines provided by community standard initiatives and publisher stakeholder policies supporting FAIR data principles.

47 OTHER INSTRUMENTATION↗

Ridgelines: Department of Interior Definition

This dataset represents ridgelines as defined by the Department of Interior (DOI): "Areas within 660 feet of the top of the ridgeline, where a ridgeline has at least 150 feet of vertical elevation gain with a minimum average slope of 10 percent between the ridgeline and the base." The dataset was created using the Geomorphons package from the University of Guelph, which can be found here: Geomorphons Package, and the 3DEP 1/3 arc-second digital elevation model. A TIF data file and a PNG map of the data are provided.

Array↗

NASA's Big Earth Data Initiative Accomplishments

The goal of NASA's effort for BEDI is to improve the usability, discoverability, and accessibility of Earth Observation data in support of societal benefit areas. Accomplishments: In support of BEDI goals, datasets have been entered into Common Metadata Repository(CMR), made available via the Open-source Project for a Network Data Access Protocol (OPeNDAP), have a Digital Object Identifier (DOI) registered for the dataset, and to support fast visualization many layers have been added in to the Global Imagery Browse Services (GIBS).

CMR↗

Bridging the Gap: Enhancing Prominence and Provenance of NASA Datasets in Research Publications

Attribution of datasets that were used to generate research results described in peer-reviewed publications to the original source of these datasets (which are often archived at NASA Earth Science data centers) has been very challenging. Even though the data citation standard of citing datasets as research artifacts and citing them with Digital Object Identifiers (DOIs) was introduced over a decade ago, most authors do not properly reference the data used in their studies and merely mention them in the text. The lack of proper citations of datasets makes the peer-reviewed publication less transparent, imperils reproducibility, and impedes open science. We offer an open-source publication management methodology and a tool that can help to enhance usage-based data discovery, prominence, and provenance of the data; reproducibility of the research results; and potentially increase the return on investment on NASA-funded research.

open-source↗

Analyzing EOSDIS Dataset Research Outputs using Knowledge Graphs and Large Language Models

Datasets, unlike publications, can be updated over time, with each new version receiving a DOI but not always being linked to previous ones. This complicates tracking citations across a dataset’s lifecycle. We address this by integrating dataset versions and citations into a knowledge graph (KG), which helps trace dataset citations and analyze dataset usage in applied research. To categorize publications from various journals, we fine-tuned NASA IMPACT INDUS Large Language Model (LLM) on a labeled publication set, assigning publications to one of twenty applied research areas. By linking datasets to these research areas, we improved dataset searchability and discovery through these domains.

open-source↗

Stream discharge and water quality data for East Fork Poplar Creek beginning 2012

This data note describes 15-min discharge and in situ water quality data at two locations along East Fork Poplar Creek in east Tennessee, USA. Data records include temperature, gauge height, water surface elevation above mean sea level, and volumetric discharge. Water quality measurements include temperature, specific conductance, pH, dissolved oxygen (percent saturation and concentration), turbidity, and less extensive fDOM data at one site. The data records begin in 2012 at one site and 2015 at the second site; monitoring at both sites is ongoing (as of 2021). The goal of this data collection is to improve understanding of watershed functions, hydrologic dynamics, and material flux. The data will contribute to site conceptual and numerical models, exposure and risk evaluation, remediation selection and design, and performance monitoring. The data are publicly available and can be accessed via unique url or DOI.

54 ENVIRONMENTAL SCIENCES↗

Genarris 2.0: A Random Structure Generator for Molecular Crystals

Genarris is an open source Python package for generating random molecular crystal structures with physical constraints for seeding crystal structure prediction algorithms and training machine learning models. Here we present a new version of the code, containing several major improvements. A MPI-based parallelization scheme has been implemented, which facilitates the seamless sequential execution of user-defined workflows. A new method for estimating the unit cell volume based on the single molecule structure has been developed using a machine-learned model trained on experimental structures. A new algorithm has been implemented for generating crystal structures with molecules occupying special Wyckoff positions. A new hierarchical structure check procedure has been developed to detect unphysical close contacts efficiently and accurately. New intermolecular distance settings have been implemented for strong hydrogen bonds. To demonstrate these new features, we study two specific cases: benzene and glycine. Genarris finds the experimental structures of the two polymorphs of benzene and the three polymorphs of glycine. Program summary Program Title: Genarris 2.0 Program Files doi: http://dx.doi.org/10.17632/grx6mz4pjn.1 Licensing provisions: BSD-3 Clause Programming language: Python, C External routines/libraries: Spglib, ASE, pymatgen, SciPy, mpi4py, scikit-learn, PyTorch, FHI-aims. Nature of problem: Molecular crystal structure prediction. Solution method: Genarris 2.0 generates molecular crystal structures over the 230 space groups, on general and special Wyckoff positions, using physical constraints. Down-sampling of the generated structures may be performed subsequently, based on molecular crystal packing descriptors and an unsupervised machine learning algorithm. Lastly, ab initio structure relaxation may be performed for the final pool. Depending on the user-defined workflow implemented, Genarris may be used to generate diverse molecular crystal datasets to seed evolutionary algorithms or to train machine learning algorithms or as a standalone crystal structure prediction method. Restrictions: For crystal structure generation, the molecule of interest must be semi-rigid with no bond rotational degrees of freedom. Unusual features: Genarris 2.0 is a highly distributed program, making use of MPI for Python parallelization. The user has the ability to design and implement workflows by executing a user-defined list of procedures. Genarris 2.0 offers new features including a machine learning model for estimating the molecular volume in the solid state from the single molecule structure, structure generation in special Wyckoff positions of space groups, hierarchical structure checks including rigorous treatment of non-orthogonal structures, and clustering and down-selection workflows combining first principles simulations with machine learning. (C) 2020 Elsevier B.V. All rights reserved.

Crystal structure prediction↗

PDFDataExtractor: A Tool for Reading Scientific Text and Interpreting Metadata from the Typeset Literature in the Portable Document Format

The layout of portable document format (PDF) files is constant to any screen, and the metadata therein are latent, compared to mark-up languages such as HTML and XML. No semantic tags are usually provided, and a PDF file is not designed to be edited or its data interpreted by software. However, data held in PDF files need to be extracted in order to comply with opensource data requirements that are now government-regulated. In the chemical domain, related chemical and property data also need to be found, and their correlations need to be exploited to enable data science in areas such as data-driven materials discovery. Such relationships may be realized using text-mining software such as the “chemistry-aware” natural-language-processing tool, ChemDataExtractor; however, this tool has limited data-extraction capabilities from PDF files. This study presents the PDFDataExtractor tool, which can act as a plug-in to ChemDataExtractor. It outperforms other PDF-extraction tools for the chemical literature by coupling its functionalities to the chemical-named entityrecognition capabilities of ChemDataExtractor. The intrinsic PDF-reading abilities of ChemDataExtractor are much improved. The system features a template-based architecture. This enables semantic information to be extracted from the PDF files of scientific articles in order to reconstruct the logical structure of articles. While other existing PDF-extracting tools focus on quantity mining, this template-based system is more focused on quality mining on different layouts. PDFDataExtractor outputs information in JSON and plain text, including the metadata of a PDF file, such as paper title, authors, affiliation, email, abstract, keywords, journal, year, document object identifier (DOI), reference, and issue number. With a self-created evaluation article set, PDFDataExtractor achieved promising precision for all key assessed metadata areas of the document text.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory Molecules

Quantitative structure–odor relationships are critically important for studies related to the function of olfaction. Current literature data sets contain expert-labeled molecules but lack feature data. This paper introduces QuantumScents, a quantum mechanics augmented derivative of the Leffingwell data set. QuantumScents contains 3.5k structurally and chemically diverse molecules ranging from 2 to 30 heavy atoms (CNOS) and their corresponding 3D coordinates, total PBE0 energy, molecular dipole moment, and per-atom Hirshfeld charges, dipoles, and ratios. The authors demonstrate that Hirshfeld charges and ratios contain sufficient information to perform molecular classification by training a Message Passing Neural Network with chemprop (Heid, E.; et al. ChemRxiv, 2023, DOI: 10.26434/chemrxiv-2023-3zcfl) to predict scent labels. Finally, the QuantumScents data set is freely available on Zenodo along with the authors’ code, example models, and data set generation workflow (https://zenodo.org/doi/10.5281/zenodo.8239853).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups

Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with ultrafast X-ray transient absorption spectroscopy at the carbon K-edge. In this study, we observe the excited state dynamics following excitation with 266 nm UV light to the 1 ππ* (S 2 ) state with element and site-specificity using a broadband soft X-ray pulse produced by high harmonic generation. These results are compared to X-ray spectra computed from orbital optimized density functional theory methods. It is found that the electron-withdrawing fluorine atoms decongest the X-ray absorption spectrum by enhancing separation between features originating from different carbon atoms. This facilitates the elucidation of structural and electronic dynamics at the chromophore. The evolution of the core-to-valence resonances at the carbon K-edge reveals an ultrafast population transfer between the 1 nπ* (S 1 ) and 3 ππ* (T 1 ) states on a 1.6 ± 0.4 ps time scale, which is similar to the 1.5 ps time scale earlier observed for acetylacetone [ J. Am. Chem. Soc. 2017, 139, 16576—16583, DOI: 10.1021/jacs.7b07532]. It therefore appears that terminal fluorination has little influence on the intersystem crossing rate of the acetylacetone chromophore. In addition, the significant role of hydrogen-bond opened and twisted rotational isomers is elucidated in the excited state dynamics by comparison of the experimental transient X-ray spectra with theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Colloidal Stability of PFSA-Ionomer Dispersions. Part I. Single-Ion Electrostatic Interaction Potential Energies

Charged colloidal particles neutralized by a single counterion are increasingly important for many emerging technologies. Attention here is paid specifically to hydrogen fuel cells and water electrolyzers whose catalyst layers are manufactured from a perfluorinated sulfonic acid polymer (PFSA) suspended in aqueous/alcohol solutions. Partially dissolved PFSA aggregates, known collectively as ionomers, are stabilized by the electrostatic repulsion of overlapping diffuse double layers consisting of only protons dissociated from the suspended polymer. We denote such double layers containing no added electrolyte as "single ion". Size-distribution predictions build upon interparticle interaction potential energies from the Derjaguin-Landau-Verwey-Overbeek (DLVO) formalism. However, when only a single counterion is present in solution, classical DLVO electrostatic potential energies no longer apply. Accordingly, here a new formulation is proposed to describe how single-counterion diffuse double layers interact in colloidal suspensions. Part II (Srivastav, H.; Weber, A. Z.; Radke, C. J. Langmuir 2024 DOI: 10.1021/acs.langmuir.3c03904) of this contribution uses the new single-ion interaction energies to predict aggregated size distributions and the resulting solution pH of PFSA in mixtures of n-propanol and water. A single-counterion diffuse layer cannot reach an electrically neutral concentration far from a charged particle. Consequently, nowhere in the dispersion is the solvent neutral, and the diffuse layer emanating from one particle always experiences the presence of other particles (or walls). Thus, in addition to an intervening interparticle repulsive force, a backside osmotic force is always present. With this new construction, we establish that single-ion repulsive pair interaction energies are much larger than those of classical DLVO electrostatic potentials. The proposed single-ion electrostatic pair potential governs dramatic new dispersion behavior, including dispersions that are stable at a low volume fraction but unstable at a high volume fraction and finite volume-fraction dispersions that are unstable with fine particles but stable with coarse particles. Finally, the proposed single-counterion electrostatic pair potential provides a general expression for predicting colloidal behavior for any charged particle dispersion in ionizing solvents with no added electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scaling of Electron Heating by Magnetization During Reconnection and Applications to Dipolarization Fronts and Super-Hot Solar Flares

Electron ring velocity space distributions have previously been seen in numerical simulations of magnetic reconnection exhausts and have been suggested to be caused by the magnetization of the electron outflow jet by the compressed reconnected magnetic fields (Shuster et al., 2014, https://doi. org/10.1002/2014GL060608). Here, we present a theory of the dependence of the major and minor radii of the ring distributions solely in terms of upstream (lobe) plasma conditions, thereby allowing a prediction of the associated temperature and temperature anisotropy of the rings in terms of upstream parameters. We test the validity of the prediction using 2.5-dimensional particle-in-cell (PIC) simulations with varying upstream plasma density and temperature, finding excellent agreement between the predicted and simulated values. We confirm the Shuster et al. suggestion for the cause of the ring distributions, and also find that the ring distributions are located in a region marked by a plateau, or shoulder, in the reconnected magnetic field profile. The predictions of the temperature are consistent with observed electron temperatures in dipolarization fronts, and may provide an explanation for the generation of plasma with temperatures in the 10s of MK in super-hot solar flares. A possible extension of the model to dayside reconnection is discussed. Since ring distributions are known to excite whistler waves, the present results should be useful for quantifying the generation of whistler waves in reconnection exhausts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗