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NASA NTRSDate not supplied

All-sky Retrieval of Atmospheric Temperature, Water Vapor, Clouds, Trace Gases, and Surface Properties from Operational Hyperspectral IR Sounders

Operational IR sounders such AIRS, CrIS, and IASI provide high quality hyperspectral measurements for weather and climate applications. We will describe a new all-sky Single Field-of-view Sounder Atmospheric Product (SiFSAP). The uniqueness of this product is that it uses all available channels from hyperspectral sounders and the optimal estimation retrieval is done at a single FOV spatial resolution. The SiFSAP includes atmospheric temperature, water vapor, clouds, trace gases, surface skin, and surface emissivity and will be produced operationally at NASA GES DISC. We will describe the core component of the SiFSAP algorithm, which is the Principal Component-based Radiative Transfer Model (PCRTM), and will show example applications of the SiFSAP product for various atmospheric weather and dynamics studies. We also describe a new Climate Fingerprinting Sounder Product (ClimFiSP), which is derived from spatiotemporally averaged level-1 hyperspectral radiances directly. The ClimFiSP algorithm uses consistent radiative kernels and a robust spectral fingerprinting method. It provides fast and accurate data fusion products from multiple satellite sensors. We have applied this method to both AIRS and CrIS (on SNPP and on NOAA 20) data and generated two decades climate data records for atmospheric temperature, water vapor, cloud, trace gases, and surface skin temperature. The ClimFiSP are being transitioned to NASA data centers for routine generations level-3 products.

pcrtm↗

NASA NTRSDate not supplied

Evaluation of Climate Fingerprinting Sounder Product (ClimFiSP) Air Temperature and H2O Trends

Climate fingerprinting Sounder Product (ClimFiSP) provides gridded (0.5x0.5) daily skin temperature, surface emissivity, air temperature, water vapor, trace gases, and cloud properties, which derived from IR hyper-spectral radiance measured by AIRS on Aqua and CrIS on SNPP and JPSS series. In this work, the ClimFiSP daily air temperature and H2O were retrieved on 98 pressure levels by applying the spectral fingerprint algorithm on 0.5x0.5 gridded daily mean radiances from Climate Hyperspectral Infrared Radiance Product (CHIRP). CHIRP is a stable climate-quality radiance time series spanning AIRS and CrIS. The air temperature and H2O monthly data and trends were calculated from the more than two decades long CHIRP AIRS data. Troposphere warming and stratosphere cooling can be seen in both ClimFiSP and ERA5 air temperature data. The ClimFiSP air temperature trends are also compared with the MW sounding air temperature trends to validate the ClimFiSP air temperature results. The H2O trends on upper troposphere are evaluated by comparing with the ERA5 H2O trends, and results show a reasonable agreement with two sets of results. The ClimFiSP algorithm provides a unique and fast way to retrieve the spatial-temporal change in climate variables from the corresponding change in radiances, gridded at the same spatial-temporal scale. This greatly facilitates the procession of long-term climate data records.

ClimFiSP↗

NASA NTRSDate not supplied

Climate Fingerprinting Sounder Product (ClimFiSP) Skin Temperature Trends Analysis

Climate fingerprinting Sounder Product (ClimFiSP) has been developed at NASA Langley Research Center which includes daily skin temperature, surface emissivity, air temperature, H2O, trace gases, and cloud properties on 0.5x0.5 grid. Those properties are derived from IR hyper-spectral radiance measured by AIRS on Aqua and CrIS on SNPP and JPSS series. Global skin temperature trends have been derived using more than 20 years of monthly mean skin temperature data from ClimFiSP. The ClimFiSP algorithm use the spectral fingerprinting methodology that allows a low latency procession of more than two decades long satellite data record. The computational cost can be reduced by more than two orders of magnitude as compared with traditional Level-Level2-Level3 retrieval algorithms. In this presentation the global skin temperature trend from ClimFiSP will be compared with skin temperature trend derived from CLIMCAPS, ERA5, GISTEMP, HadCRUT5, and IASI data products, and the results show that pattern of ClimFiSP global skin temperature trends overall matches well with other datasets. The zonally averaged skin temperature anomaly will also be validated using those datasets. It is expected that ClimFiSP surface temperature data can serve as an important complement for surface-based estimates, especially in the regions where the spatial coverage of the surface-based observations is scarce.

Liqiao Lei↗

NASA NTRSDate not supplied

Retrieve Methane from IR sounder measurements Using Machine Learning-Enhanced Physical Inversion

The sensitivity of IR sounder measurements to atmospheric CH 4 is often limited due to interferences from signals of other trace gases, insufficient thermal contrast, and cloud blockage. In order to resolve the geographical and vertical distribution of atmospheric CH 4 profiles, accurate scene-dependent a priori information is critically needed to support an optimal estimation method-based physical inversion scheme. Following the principles of indexing, representation, and retrieval, a spectral fingerprinting methodology is developed to address the needs for both accuracy and computational efficiency in sounder-based CH 4 retrieval. Within this framework, a clustering method based on machine learning is first employed to stratify and identify the a priori state within the pre-constructed database, using optimized spectral radiances as predictors. The corresponding radiative kernel is then used to establish the physical inversion scheme for finding the solution. High-quality data from CH 4 data assimilation systems like the Carbon-Tracker and the Copernicus Atmosphere Monitoring Service (CAMS) reanalysis, as well as the state-of-art sounder products are used to build the training database, including radiative kernels. We will demonstrate the results retrieved from CrIS observations and the associated validation work.

Wan Wu↗

NASA NTRSDate not supplied

Deriving a Suite of Climate Data Records from 21-years of Sounder Observations

Two retrieval algorithms, a Single Field-of-view Sounder Atmospheric Product (SiFSAP) Level 2 algorithm and a Climate Fingerprinting Sounder Product (ClimFiSP) Level 3 algorithm, have been developed at NASA Langley Research Center. In this presentation, we will demonstrate the radiance closure build into these two algorithms. This is possible due to the use of a principal-component-based radiative transfer model (PCRTM). The PCRTM enables the inclusion of all available spectral information from hyperspectral IR sounders. It also has fast and accurate capability of modeling observed cloudy radiance spectra directly. The SiFSAP, which fits sounder radiance spectra using PCRTM as forward model and an optimal estimation as inverse model, has 3-times higher spatial resolution and 9-times denser data products comparing to current NASA and NOAA operational IR sounder products. With great support from NASA sounder SIPS, the SiFSAP algorithm has been delivered to NASA GES DISC for L2 and L3 data generation and releasing. The ClimFiSP uses a spectral fingerprinting method to directly generate L3 data products from spatiotemporally averaged L1 data. The goal of ClimFiSP is to generate high-quality climate data records (CDRs) from multiple IR sounders (e.g. Aqua AIRS, SNPP CrIS, NOAA-20 and NOAA-21 CrIS) using a consistent retrieval methodology. Using CHIRP L1 data, we have generated 20-years of CDRs for atmospheric temperature, water vapor, and trace gas profiles, as well as cloud and surface properties. The algorithm will be transitioned to Sounder SIPS soon and eventually to NASA GES DISC.

Xu Liu↗

NASA NTRS2019

Tunable mid-wave infrared spectral filters based on GexSbyTez for multispectral imaging

The mid-wave infrared (MWIR) spectrum contains a wealth of invaluable information including the spectral ‘fingerprint’ of many chemical species and has applications in remote sensing and astronomical imaging. Traditionally, filtering for the MWIR is achieved by means of passive multilayer interference (dichroic) filters, Fabry-Perot-based micro-electro-mechanical system (MEMS) filters, liquid crystal tunable filters, and focal plane array (FPA) filters. For accurate multispectral imaging applications, these approaches suffer from various limitations such as: having moving parts; exhibiting slow response times, and; having limited spectral bandwidth / resolution. Recently, there has been significant interest toward ‘active’ spectral imaging technologies, whereby the ability to provide electrically tunable narrowband filtering—spanning the entire MWIR—is highly desirable. In this work we introduce a new spectral imaging technology, namely actively tunable optical transmission filters using the phase-change material (PCM) GexSbyTez (GST). The GST exhibits a large, reversible change in its refractive index across the MWIR upon a phase transition (from amorphous to crystalline). This refractive index modulation governs the filter’s optical characteristics. Through an optical stimulus or applied voltage—which changes the GST state from amorphous to crystalline—one can actively tune the filter with MHz speed. We incorporate GST into optimized guided mode resonance (GMR) and plasmonic nanohole array (PNA) device architectures, enabling <10nm spectral resolution and tunable operation across 3~5µm. Our proposed PCM-MWIR filter will be able to extract the maximum amount of ‘useful’ information within the atmosphere for remote Earth sensing measurements at operational speeds orders of magnitude faster than current airborne-based sensors. Moreover, it may enable affordable SmallSat-based MWIR instrumentation which is complimentary to other observation systems. The MISSE (Materials International Space Station Experiment-Flight Facility) experiment has been proposed as a testbed for a PCM-based tunable MWIR filter module to allow exposure of the module to the low Earth orbit space environment. This will provide valuable data regarding the robustness of the filter to withstand the radiation and atomic oxygen environment and allow assessment of the technology for use in space applications.

Kim, Hyun Jung↗

DOE OSTI2026

Fingerprinting Superconductors by Disentangling Andreev and Quasiparticle Currents Across Tunable Tunnel Junctions

Tunneling Andreev reflection (TAR) spectroscopy provides a new approach to identify superconducting pairing symmetry at the atomic scale. Using atomistic superconducting transport simulations, we reveal the mechanism by which TAR can distinguish between pairing symmetries, which is complementary to traditional conductance-based techniques. In particular, owing to the additivity of the excess tunneling decay rate, the TAR spectrum is a weighted average of the contributions from quasiparticle currents, Andreev reflection, and higher-order scattering processes, and their relative weights depend on both the superconducting order parameter and the coupling strength. Within the local tunneling model, TAR dominates mid-gap conductance for s-wave superconductors, is suppressed for d-wave, and coexists with quasiparticle tunneling in sign-changing symmetries if the expectation value for the superconducting gap remains finite. Meanwhile, higher-order processes generally enhance the TAR signal when GN exceeds approximately 0.1G0. As a result, TAR provides a rich spectral fingerprint of the underlying pairing symmetry and electronic structure, enabling atomically resolved identification of unconventional superconducting states.

Maksymovych, Petro [Clemson University]↗

NASA NTRSDate not supplied

Remote Sensing of Atmospheric Temperature, Water Vapor, Trace Gases, Cloud, and Surface Properties on Daily and Decadal Time Scales

Xu Liu↗

NASA NTRSDate not supplied

Development of Radiative Transfer Models and Retrieval Algorithms for Satellite Remote Sensors

Xu Liu↗

NASA NTRSDate not supplied

Two Decades of Atmospheric and Surface Temperature, Water Vapor, and Cloud Trends Derived from Satellite Remote Sensors

Satellite remote sensor such as Atmospheric Infrared Sounder (AIRS), Cross-track Infrared Sounder (CrIS), and Infrared Atmospheric Sounding Interferometer (IASI) provide high-quality atmospheric temperature, water, vapor, and greenhouse gas vertical profiles. Additionally, they provide atmospheric cloud properties, surface emissivity, and surface skin temperatures. We have developed two algorithms which can consistently derive these products from multiple IR sounders. The first one is a Single Field-of-view Sounder Atmospheric Product (SIFSAP) algorithm and the second one is a Climate Fingerprinting Sounder Product (ClimFiSP) algorithm. Compared to current operational AIRS and CrIS Level-2 (L2) algorithms, which perform one retrieval for each 3 by 3 field of views (FOVs) using a cloud-clearing approach, the SiFSAP algorithm, on the other hand, performs one retrieval for each FOV using an all-sky optimal estimation approach. The SiFSAP algorithm retrieves all the above-mentioned atmosphere and surface properties simultaneously including cloud properties with 3-time higher spatial resolution and 9-times more products. Climate products are typically derived by performing spatial and temporal averaging of L2 products. It is a time-consuming process to generate L2 data products since AIRS, CrIS, and IASI have millions of observations each day with thousands of spectral channels for each observation. Additionally, differences in L2 retrieval algorithms for different satellite sensors can lead to errors in the climate products. Our ClimFiSP algorithm, which performs retrievals from spatiotemporally averaged L1 hyperspectral radiances directly, will be orders of magnitude faster than traditional method. he ClimFiSP algorithm uses consistent radiative kernels and a robust spectral fingerprinting method. It provides accurate data climate data fusion products from multiple satellite sensors. We have applied this method to both AIRS and CrIS (on SNPP and on NOAA 20) data and generated two decades climate data records for atmospheric temperature, water vapor, cloud, trace gases, and surface skin temperature. Both SiFSAP and ClimFiSP will be available at NASA GES DISC data center for public access.

remote sensing↗

NASA NTRSDate not supplied

20-Years of Atmospheric Temperature, Water Vapor, Cloud, and Surface Temperature Anomalies and Trends Derived From Operational Hyperspectral Ir Sounders

Hyperspectral IR sounders such as AIRS on Aqua, CrIS on S-NPP, NOAA20 and JPSS-2, IASI on Metop A, B, and C provide high-quality atmospheric temperature, water, vapor, and greenhouse gas vertical profiles. Additionally, they provide atmospheric cloud properties, surface emissivity, and surface skin temperatures. We have developed two algorithms which can consistently derive these products from multiple IR sounders. The first one is a Single Field-of-view Sounder Atmospheric Product (SIFSAP) algorithm and the second one is a Climate Fingerprinting Sounder Product (ClimFiSP) algorithm. Compared to current operational AIRS and CrIS Level-2 (L2) algorithms, which perform one retrieval for each 3 by 3 field of views (FOVs) using a cloud-clearing approach, the SiFSAP algorithm, on the other hand, performs one retrieval for each FOV using an all-sky optimal estimation approach. The SiFSAP algorithm retrieves all the above-mentioned atmosphere and surface properties simultaneously including cloud properties with 3-time higher spatial resolution and 9-times more products. The core of the SiFSAP algorithm is an accurate and fast Principal Component-based Radiative Transfer Model (PCRTM), which can calculate hyperspectral radiance spectra under both clear and cloudy conditions. The PCRTM was developed in the past decade using consistent reference line-by-line radiative transfer model and spectroscopy for hyperspectral sounders such as AIRS, CrIS, IASI, NAST-I, and S-HIS. The SiFSAP retrieval algorithm also uses the same climatology a priori and associated covariances, which makes it ideal for generating high quality products for both weather and climate applications. Climate products are typically derived by performing spatial and temporal averaging of L2 products. It is a time-consuming process to generate L2 data products since AIRS, CrIS, and IASI have millions of observations each day with thousands of spectral channels for each observation. Additionally, differences in L2 retrieval algorithms for different satellite sensors can lead to errors in the climate products. Our ClimFiSP algorithm, which performs retrievals from spatiotemporally averaged L1 hyperspectral radiances directly, will be orders of magnitude faster than traditional method. he ClimFiSP algorithm uses consistent radiative kernels and a robust spectral fingerprinting method. It provides accurate data climate data fusion products from multiple satellite sensors. We have applied this method to both AIRS and CrIS (on SNPP and on NOAA 20) data and generated two decades climate data records for atmospheric temperature, water vapor, cloud, trace gases, and surface skin temperature. Both SiFSAP and ClimFiSP will be available at NASA GES DISC data center for public access.

Xu Liu↗

DOE OSTI2020

Revealing Nanoscale Chemical Heterogeneities in Polycrystalline Mo-BiVO 4 Thin Films

The activity of polycrystalline thin film photoelectrodes is impacted by local variations of the material properties due to the exposure of different crystal facets and the presence of grain/domain boundaries. Here a multi-modal approach is applied to correlate nanoscale heterogeneities in chemical composition and electronic structure with nanoscale morphology in polycrystalline Mo-BiVO 4 . By using scanning transmission X-ray microscopy, the characteristic structure of polycrystalline film is used to disentangle the different X-ray absorption spectra corresponding to grain centers and grain boundaries. Comparing both spectra reveals phase segregation of V 2 O 5 at grain boundaries of Mo-BiVO 4 thin films, which is further supported by X-ray photoelectron spectroscopy and many-body density functional theory calculations. Theoretical calculations also enable to predict the X-ray absorption spectral fingerprint of polarons in Mo-BiVO 4 . After photo-electrochemical operation, the degraded Mo-BiVO 4 films show similar grain center and grain boundary spectra indicating V 2 O 5 dissolution in the course of the reaction. Overall, these findings provide valuable insights into the degradation mechanism and the impact of material heterogeneities on the material performance and stability of polycrystalline photoelectrodes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine

Creatine is a performance-enhancing supplement with two widely available commercial solid forms, namely, creatine monohydrate (creatine·H 2 O) and creatine HCl, the latter of which does not have a reported crystal structure. Moreover, commercial formulations of creatine may contain creatinine, an undesired impurity phase resulting from the self-cyclization of creatine during manufacturing. Therefore, reliable methods for characterizing the different solid forms of creatine and detecting the presence of creatinine are essential. Herein, we address these challenges using 13 C, 15 N, and 35 Cl solid-state NMR (SSNMR) spectroscopy to obtain distinct spectral fingerprints for creatine·H 2 O and creatine HCl, along with creatinine and creatinine HCl. The acquisition of these SSNMR spectra offers a robust approach for both the rapid characterization of each solid form and the detection of the impurity phases. Additionally, quadrupolar NMR crystallography-guided crystal structure prediction (QNMRX-CSP) was applied for the de novo crystal structure determination of creatine HCl, which was validated by the subsequently determined single-crystal X-ray diffraction (SCXRD) structure. Finally, to investigate the relationship between NMR parameters and structural features, 13 C and 15 N chemical shifts and 35 Cl electric field gradient (EFG) tensors were computed from geometry-optimized structures of the four solid forms by using dispersion-corrected DFT-D2* methods. Finally, this integrative approach offers a powerful framework for advancing the structural understanding and quality control of creatine-based supplements and next-generation formulations, as well as a wide range of other solid pharmaceuticals and nutraceuticals.

NMR↗

DOE OSTI2022

Local Structure of Sulfur Vacancies on the Basal Plane of Monolayer MoS 2

We report the nature of the S-vacancy is central to controlling the electronic properties of monolayer MoS 2 . Understanding the geometric and electronic structures of the S-vacancy on the basal plane of monolayer MoS 2 remains elusive. Here, operando S K-edge X-ray absorption spectroscopy shows the formation of clustered S-vacancies on the basal plane of monolayer MoS 2 under reaction conditions (H 2 atmosphere, 100–600 °C). First-principles calculations predict spectral fingerprints consistent with the experimental results. The Mo K-edge extended X-ray absorption fine structure shows the local structure as coordinatively unsaturated Mo with 4.1 ± 0.4 S atoms as nearest neighbors (above 400 °C in an H 2 atmosphere). Conversely, the 6-fold Mo–Mo coordination in the crystal remains unchanged. Electrochemistry confirms similar active sites for hydrogen evolution. The identity of the S-vacancy defect on the basal plane of monolayer MoS 2 is herein elucidated for applications in optoelectronics and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Satellite-Dominated Sulfur L 2,3 X-ray Emission of Alkaline Earth Metal Sulfides

The sulfur L 2,3 X-ray emission spectra of the alkaline earth metal sulfides BeS, MgS, CaS, SrS, and BaS are investigated and compared with spectra calculations based on density functional theory. Very distinct spectral shapes are found for the different compounds. With decreasing electronegativity of the cation, that is, increasing ionic bonding character, the upper valence band width and its relative spectral intensity decrease. These general trends are qualitatively reproduced by the spectra calculations, which give quite an accurate description of the spectral shapes in the upper valence band region. On the low energy side of the sulfur 3s → 2p transition dominating the spectra, we find strong satellites caused by "semi-Auger" decays involving configuration interaction. These satellites, previously believed to be energetically forbidden for sulfur L 2,3 emission and only observed for the L 2,3 emission of Cl to Cr, increase in intensity as the bonding character becomes more ionic and dominate the spectra for SrS and BaS. The intensities, energies, and widths of the satellites vary strongly between the investigated compounds, giving a very specific spectral fingerprint that can be used for speciation analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for glass/ceramic lithium thiophosphates to date. This database can be used to correlate S spectral features with distinct S species based on their local coordination and short-range ordering in sulfide-based solid electrolytes. The data is openly distributed via the Materials Cloud, allowing researchers to access it for free and use it for further analysis, such as spectral fingerprinting, matching with experiments, and developing machine learning models.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Discrimination between individual dust and bioparticles using aerosol time-of-flight mass spectrometry

Ice nucleating particles (INPs) impact cloud properties and precipitation processes through their ability to trigger cloud glaciation. Dust and bioparticles are two important sources of INPs that have markedly different atmospheric loadings and ice nucleating efficiencies. In situ identification of the sources of INPs in clouds has been accomplished using single particle mass spectrometry (SPMS). However, external mixtures of dust and bioparticles present a unique challenge as they have overlapping mass spectral ion signatures, complicating their unambiguous identification. This study presents a detailed discussion of dust and bioparticle SPMS signatures, uniting data from a broad array of studies. As emphasized, the ion signals from both dust and bioparticles are highly sensitive to ionization conditions. To understand the observed variations, we characterize the mass spectral dependence of distinct dust and bioparticle samples using total positive ion intensity (TPII) as an indicator of the laser pulse energy each particle encountered. Through this analysis, a broad range of characteristic biogenic low intensity ion peaks that may be useful to distinguish bioparticles from dust became apparent and are highlighted. Insights informed by this analysis were utilized to identify bioparticles in ambient SPMS data. Ambient particles exhibiting both dust and characteristic biogenic spectral fingerprints were excluded from the bioparticle classification. Although bioparticles only made up 0.2% of all sampled particles, their abundance was moderately correlated with INP concentrations measured at 15 °C.

54 ENVIRONMENTAL SCIENCES↗