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All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Raman Lidar Measurements of Water Vapor and Cirrus Clouds During The Passage of Hurricane Bonnie

The NASA/GSFC Scanning Raman Lidar (SRL) was stationed on Andros Island in the Bahamas during August - September, 1998 as a part of the third Convection and Moisture Experiment (CAMEX-3) which focussed on hurricane development and tracking. During the period August 21 - 24, hurricane Bonnie passed near Andros Island and influenced the water vapor and cirrus cloud measurements acquired by the SRL. Two drying signatures related to the hurricane were recorded by the SRL and other sensors. Cirrus cloud optical depths (at 351 nm) were also measured during this period. Optical depth values ranged from less than 0.01 to 1.5. The influence of multiple scattering on these optical depth measurements was studied. A correction technique is presented which minimizes the influences of multiple scattering and derives information about cirrus cloud optical and physical properties. The UV/IR cirrus cloud optical depth ratio was estimated based on a comparison of lidar and GOES measurements. Simple radiative transfer model calculations compared with GOES satellite brightness temperatures indicate that satellite radiances are significantly affected by the presence of cirrus clouds if IR optical depths are approximately 0.005 or greater. Using the ISCCP detection threshold for cirrus clouds on the GOES data presented here, a high bias of up to 40% in the GOES precipitable water retrieval was found.

Whiteman, D. N.↗
NASA NTRS2000

Intensity Biased PSP Measurement

The current pressure sensitive paint (PSP) technique assumes a linear relationship (Stern-Volmer Equation) between intensity ratio (I(sub o)/I) and pressure ratio (P/P(sub o)) over a wide range of pressures (vacuum to ambient or higher). Although this may be valid for some PSPs, in most PSPs the relationship is nonlinear, particularly at low pressures (less than 0.2 psia when the oxygen level is low). This non-linearity can be attributed to variations in the oxygen quenching (de-activation) rates (which otherwise is assumed constant) at these pressures. Other studies suggest that some paints also have non-linear calibrations at high pressures; because of heterogeneous (non-uniform) oxygen diffusion and quenching. Moreover, pressure sensitive paints require correction for the output intensity due to light intensity variation, paint coating variation, model dynamics, wind-off reference pressure variation, and temperature sensitivity. Therefore to minimize the measurement uncertainties due to these causes, an insitu intensity correction method was developed. A non-oxygen quenched paint (which provides a constant intensity at all pressures, called non-pressure sensitive paint, NPSP) was used for the reference intensity (I(sub NPSP) with respect to which all the PSP intensities (I) were measured. The results of this study show that in order to fully reap the benefits of this technique, a totally oxygen impermeable NPSP must be available.

Subramanian, Chelakara S.↗
NASA NTRS2000

Intensity Biased PSP Measurement

The current pressure sensitive paint (PSP) technique assumes a linear relationship (Stern-Volmer Equation) between intensity ratio (I(sub 0)/I) and pressure ratio (P/P(sub 0)) over a wide range of pressures (vacuum to ambient or higher). Although this may be valid for some PSPs, in most PSPs the relationship is nonlinear, particularly at low pressures (less than 0.2 psia when the oxygen level is low). This non-linearity can be attributed to variations in the oxygen quenching (de-activation) rates (which otherwise is assumed constant) at these pressures. Other studies suggest that some paints also have non-linear calibrations at high pressures; because of heterogeneous (non-uniform) oxygen diffusion and c quenching. Moreover, pressure sensitive paints require correction for the output intensity due to light intensity variation, paint coating variation, model dynamics, wind-off reference pressure variation, and temperature sensitivity. Therefore to minimize the measurement uncertainties due to these causes, an in- situ intensity correction method was developed. A non-oxygen quenched paint (which provides a constant intensity at all pressures, called non-pressure sensitive paint, NPSP) was used for the reference intensity (I(sub NPSP)) with respect to which all the PSP intensities (I) were measured. The results of this study show that in order to fully reap the benefits of this technique, a totally oxygen impermeable NPSP must be available.

Subramanian, Chelakara S.↗
NASA NTRS1973

Precise timing correlation in telemetry recording and processing systems

Independent PCM telemetry data signals received from missiles must be correlated to within + or - 100 microseconds for comparison with radar data. Tests have been conducted to determine RF antenna receiving system delays; delays associated with wideband analog tape recorders used in the recording, dubbing and repdocuing processes; and uncertainties associated with computer processed time tag data. Several methods used in the recording of timing are evaluated. Through the application of a special time tagging technique, the cumulative timing bias from all sources is determined and the bias removed from final data. Conclusions show that relative time differences in receiving, recording, playback and processing of two telemetry links can be accomplished with a + or - 4 microseconds accuracy. In addition, the absolute time tag error (with respect to UTC) can be reduced to less than 15 microseconds. This investigation is believed to be the first attempt to identify the individual error contributions within the telemetry system and to describe the methods of error reduction within the telemetry system and to describe the methods of error reduction and correction.

Pickett, R. B.↗
NASA NTRS1981

Data Quality: 1979 Southeastern Virginia Urban Plume Study (SEV-UPS): Surface and Airborne studies

The SEV-UPS field study conducted during August 1979 involved the coordinated air quality data collection efforts of three different organizations operating a total of four aircraft and 12 ground stations. Incorporated into plans for that program were numerous quality assurance activities designed to identify potential hazards for data quality in time for their correction and to take data to allow assessment of the consistency of the data from different stations. The purpose of this study was to document QA procedures that were performed by participating agencies and revise data from all platforms for mutual compatibility. For the latter effort, cases were identified on 21 occasions on seven different days where two or more monitoring systems were operating in the same location at nearly the same time. Data from the systems involved were tabulated in 200 m altitude segments, averaged and compared to detect any bias between measurements made from different systems. The results of these comparisons along with the results of independent performance audits are presented.

White, J. H.↗
DOE OSTI2022

A critical comparison of CH∙∙∙π versus π∙∙∙π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

In this study, we have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface, corresponding to the π∙∙∙π (parallel displaced or PD(C 2h ), minimum) and CH∙∙∙π (T-shaped or T(C 2v ), transition state) and tilted T-shaped (or TT(Cs), minimum) bonding scenarios considering both the structure and binding energy. The CCSD(T)/CBS binding energies are -2.65 ± 0.02 (PD), -2.74 ± 0.03 (T), and -2.83 ± 0.01 kcal mol -1 (TT). To this end, the CH∙∙∙π is ~0.2 kcal mol -1 stronger than the π∙∙∙π interaction, whereas the tilting of the CH donating benzene molecule with respect to the other benzene is worth 0.1 kcal mol -1 . As previously discussed in the literature, the MP2 level of theory does not provide a close match for either the energy or structure, yet the SCS-MP2 yields structures in excellent agreement with respect to the CCSD(T) result. It is found that the SCS-MI-MP2 also gives optimized structures very close to SCS-MP2 (within ~0.01 Å of the benchmark). Despite the closer match in structure, the spin-biased MP2 methods (SCS-, SCS-MI-, and SOS-MP2) incorrectly predict the relative stabilities of the isomers. That said, none of the spin biased MP2 methods offers a good compromise between energy and structure for the systems examined. Finally, the CCSD(T)/CBS benchmarks were used to assess the performance of 13 DFT functionals selected from different rungs of Jacob's ladder. Several functionals such as TPSS-D3, B3LYP-D3, B97-D, B97-D3, and B2PLYP-D3 provided a good description of the binding energies for both CH∙∙∙π and π∙∙∙π interactions, yielding values within 6% of the CCSD(T)/CBS benchmark values. Unlike the MP2 methods, these functionals correctly predict the relative stability of the PD(C 2h ) and T(C 2v ) dimers. Further, we find that there is no systematic improvement as Jacob's ladder is ascended (increased complexity of functional). The best functionals that result in a good compromise between structure and energy accuracy are B97-D3 and B2PLYP-D3 for both the CH∙∙∙π and π∙∙∙π interaction. Despite the impressive performance of these functionals, a challenge that remains is ensuring the transferability of these density functionals in accurately describing the interaction between dimers of larger aromatic molecules, the latter requiring high-level benchmarks for these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Aerodynamic Data Fusion Toward the Digital Twin Paradigm

This paper considers the fusion of two aerodynamic data sets originating from differing types of physical or computer experiments. This paper specifically addresses the fusion of 1) noisy and in-complete fields from wind-tunnel measurements and 2) deterministic but biased fields from numerical simulations. These two data sources are fused in order to estimate the true field that best matches measured quantities that serve as the ground truth. For example, two sources of pressure fields about an aircraft are fused based on measured forces and moments from a wind-tunnel experiment. A fundamental challenge in this problem is that the true field is unknown and cannot be estimated with 100% certainty. A Bayesian framework is employed to infer the true fields conditioned on measured quantities of interest; essentially a statistical correction to the data is performed. The fused data may then be used to construct more accurate surrogate models suitable for early stages of aerospace design. An extension of the proper orthogonal decomposition with constraints is also introduced to solve the same problem. In this work, both methods are demonstrated on fusing the pressure distributions for flow past the RAE2822 airfoil and the Common Research Model wing at transonic conditions. Comparison of both methods reveals that the Bayesian method is more robust when data are scarce and capable of also accounting for uncertainties in the data. Furthermore, given adequate data, the proper-orthogonal-decomposition-based and Bayesian approaches lead to surprisingly similar results.

42 ENGINEERING↗
NASA NTRS1996

Validation of UARS Microwave Limb Sounder ClO Measurements

Validation of stratospheric ClO measurements by the Microwave Limb Sounder (MLS) on the Upper Atmosphere Research Satellite (UARS) is described. Credibility of the measurements is established by (1) the consistency of the measured ClO spectral emission line with the retrieved ClO profiles and (2) comparisons of ClO from MLS with that from correlative measurements by balloon-based, ground-based, and aircraft-based instruments. Values of "noise" (random), "scaling" (multiplicative), and "bias" (additive) uncertainties are determined for the Version 3 data, in the first version public release of the known artifacts in these data are identified. Comparisons with correlative measurements indicate agreement to within the combined uncertainties expected for MLS and the other measurements being compared. It is concluded that MLS Version 3 ClO data, with proper consideration of the uncertainties and "quality" parameters produced with these data, can be used for scientific analyses at retrieval surfaces between 46 and 1 hPa (approximately 20-50 km in height). Future work is planned to correct known problems in the data and improve their quality.

Waters, J. W.↗
NASA NTRS2013

The Intercalibration of Geostationary Visible Imagers Using Operational Hyperspectral SCIAMACHY Radiances

Spectral band differences between sensors can complicate the process of intercalibration of a visible sensor against a reference sensor. This can be best addressed by using a hyperspectral reference sensor whenever possible because they can be used to accurately mitigate the band differences. This paper demonstrates the feasibility of using operational Scanning Imaging Absorption Spectrometer for Atmospheric Cartography (SCIAMACHY) large-footprint hyperspectral radiances to calibrate geostationary Earth-observing (GEO) sensors. Near simultaneous nadir overpass measurements were used to compare the temporal calibration of SCIAMACHY with Aqua Moderate Resolution Imaging Spectroradiometer band radiances, which were found to be consistent to within 0.44% over seven years. An operational SCIAMACHY/GEO ray-matching technique was presented, along with enhancements to improve radiance pair sampling. These enhancements did not bias the underlying intercalibration and provided enough sampling to allow up to monthly monitoring of the GEO sensor degradation. The results of the SCIAMACHY/GEO intercalibration were compared with other operational four-year Meteosat-9 0.65-μm calibration coefficients and were found to be within 1% of the gain, and more importantly, it had one of the lowest temporal standard errors of all the methods. This is more than likely that the GEO spectral response function could be directly applied to the SCIAMACHY radiances, whereas the other operational methods inferred a spectral correction factor. This method allows the validation of the spectral corrections required by other methods.

Doelling, David R.↗
NASA NTRS2017

Mitigating Satellite-Based Fire Sampling Limitations in Deriving Biomass Burning Emission Rates: Application to WRF-Chem Model over the Northern sub-Saharan African Region

Largely used in several independent estimates of fire emissions, fire products based on MODIS sensors aboard the Terra and Aqua polar-orbiting satellites have a number of inherent limitations, including (a) inability to detect fires below clouds, (b) significant decrease of detection sensitivity at the edge of scan where pixel sizes are much larger than at nadir, and (c) gaps between adjacent swaths in tropical regions. To remedy these limitations, an empirical method is developed here and applied to correct fire emission estimates based on MODIS pixel level fire radiative power measurements and emission coefficients from the Fire Energetics and Emissions Research (FEER) biomass burning emission inventory. The analysis was performed for January 2010 over the northern sub-Saharan African region. Simulations from WRF-Chem model using original and adjusted emissions are compared with the aerosol optical depth (AOD) products from MODIS and AERONET as well as aerosol vertical profile from CALIOP data. The comparison confirmed an 30-50% improvement in the model simulation performance (in terms of correlation, bias, and spatial pattern of AOD with respect to observations) by the adjusted emissions that not only increases the original emission amount by a factor of two but also results in the spatially continuous estimates of instantaneous fire emissions at daily time scales. Such improvement cannot be achieved by simply scaling the original emission across the study domain. Even with this improvement, a factor of two underestimations still exists in the modeled AOD, which is within the current global fire emissions uncertainty envelope. Plain Language Summary Polar-orbiting satellites sensors, such as MODIS, have limitations in detecting fires under clouds or when viewing angles are large or in the gaps among satellites' different ground swaths. Here we developed an empirical method to mitigate the effect of these limitations in fire emission estimate. The method is applied to a fire emission inventory (FEER) based on MODIS. We show that, with our method, the adjusted emission inventory improves WRF-Chem simulation of smoke transport and distribution.

emissions properties↗
NASA NTRS2020

MODIS TEB Calibration Algorithm Improvements for Future L1B Collection

Terra and Aqua MODIS have provided continuous global observations for scientific applications for more than 20 and 18 years, respectively. The radiometric calibration of the MODIS thermal emissive bands (TEB) is based on a quadratic approximation of the instrument response. The calibration coefficients look-up tables (LUTs) are updated using the response of the MODIS on-board blackbody (BB)with the response background subtracted by space view. The quarterly on-board BB warm-up and cool-down activity temperature ranges from 270 K to 315 K, and the derived offset has a relatively large uncertainty. Electronic cross-talk, an artifact that affects both instrument calibration and Earth view (EV) radiance retrievals, is corrected based on lunar observations. Calibration assessments using EV observations (e.g. ocean, desert, Antarctic Dome Concordia, and deep convective clouds) provide useful information to evaluate the impact of the Terra safe mode (February 2016) and Aqua MODIS formatter reset (January 2018) events on both MODIS instruments. This study focuses on the TEB radiometric calibration algorithm improvements for future collections based on calibration assessments using EV measurements and analytical modeling. Measurement stability and consistency over specific Earth scenes with a wide temperature range, as well as their brightness temperature (BT) dependency, are used for bias estimations in the calibration coefficients. Calibration coefficients are derived and updated after adjusting the current fitting algorithm. Thereafter, using the test LUTs, their impact on the Level 1B (L1B) data for different EV scenes is analyzed.

MODIS↗
NASA NTRS2009

Basic Diagnosis and Prediction of Persistent Contrail Occurrence using High-resolution Numerical Weather Analyses/Forecasts and Logistic Regression. Part I: Effects of Random Error

Straightforward application of the Schmidt-Appleman contrail formation criteria to diagnose persistent contrail occurrence from numerical weather prediction data is hindered by significant bias errors in the upper tropospheric humidity. Logistic models of contrail occurrence have been proposed to overcome this problem, but basic questions remain about how random measurement error may affect their accuracy. A set of 5000 synthetic contrail observations is created to study the effects of random error in these probabilistic models. The simulated observations are based on distributions of temperature, humidity, and vertical velocity derived from Advanced Regional Prediction System (ARPS) weather analyses. The logistic models created from the simulated observations were evaluated using two common statistical measures of model accuracy, the percent correct (PC) and the Hanssen-Kuipers discriminant (HKD). To convert the probabilistic results of the logistic models into a dichotomous yes/no choice suitable for the statistical measures, two critical probability thresholds are considered. The HKD scores are higher when the climatological frequency of contrail occurrence is used as the critical threshold, while the PC scores are higher when the critical probability threshold is 0.5. For both thresholds, typical random errors in temperature, relative humidity, and vertical velocity are found to be small enough to allow for accurate logistic models of contrail occurrence. The accuracy of the models developed from synthetic data is over 85 percent for both the prediction of contrail occurrence and non-occurrence, although in practice, larger errors would be anticipated.

Duda, David P.↗
NASA NTRS2015

Thermodynamic Derivation of the Activation Energy for Ice Nucleation

Cirrus clouds play a key role in the radiative and hydrological balance of the upper troposphere. Their correct representation in atmospheric models requires an understanding of the microscopic processes leading to ice nucleation. A key parameter in the theoretical description of ice nucleation is the activation energy, which controls the flux of water molecules from the bulk of the liquid to the solid during the early stages of ice formation. In most studies it is estimated by direct association with the bulk properties of water, typically viscosity and self-diffusivity. As the environment in the ice-liquid interface may differ from that of the bulk, this approach may introduce bias in calculated nucleation rates. In this work a theoretical model is proposed to describe the transfer of water molecules across the ice-liquid interface. Within this framework the activation energy naturally emerges from the combination of the energy required to break hydrogen bonds in the liquid, i.e., the bulk diffusion process, and the work dissipated from the molecular rearrangement of water molecules within the ice-liquid interface. The new expression is introduced into a generalized form of classical nucleation theory. Even though no nucleation rate measurements are used to fit any of the parameters of the theory the predicted nucleation rate is in good agreement with experimental results, even at temperature as low as 190 K, where it tends to be underestimated by most models. It is shown that the activation energy has a strong dependency on temperature and a weak dependency on water activity. Such dependencies are masked by thermodynamic effects at temperatures typical of homogeneous freezing of cloud droplets; however, they may affect the formation of ice in haze aerosol particles. The new model provides an independent estimation of the activation energy and the homogeneous ice nucleation rate, and it may help to improve the interpretation of experimental results and the development of parameterizations for cloud formation.

Cirrus clouds↗
NASA NTRS2024

Summary and Annotated Bibliography of Measurement Error Corrections with Potential Application in Future Quesst Mission Community Noise Studies

This document is motivated by likely needs of the Quesst mission community response tests, which will culminate in data collection and estimation of dose-response regression relationships for consideration by domestic and international aviation regulators. Furthermore, basic research questions evaluating interactions between rates of community annoyance, dose levels, and indicators of the presence of rattle, vibration, and startle hinge on hypothesis testing in the context of regression models. For a variety of reasons, noise doses may be known only imprecisely and may not reflect the actual level experienced by responding subjects. These differences between true dose and estimated dose, be they systematic or random, constitute covariate measurement error. Available statistics literature speaks to the impacts of measurement error on regression models, both in terms of bias in estimated coefficients and predicted values, and in terms of the loss of statistical power for hypothesis testing. Given the particulars of a categorical annoyance response variable and a continuous noise dose predictor variable subject to measurement error during testing, the emphasis of this report is on findings and methods pertinent to generalized linear (and mixed) models likely to be employed during the Quesst mission community tests. We reach the following conclusions: 1. Of four reviewed methods, structural Bayesian measurement error models and simulation extrapolation (SIMEX) may be the most readily applicable to Quesst mission community noise study objectives. 2. If warranted, a linear measurement model can help model systematic sources of measurement error that the classical measurement error does not. 3. For its ready implementation and small additional input requirements, simulation extrapolation may be ideally suited for addressing secondary research questions involving interactions between annoyance, noise dose, and other factors through hypothesis testing. 4. For their flexibility and ability to propagate uncertainty, structural Bayesian hierarchical models have great appeal for mission purposes; some care may be needed in developing appropriate probability models describing actual noise exposure during testing. An annotated bibliography logs additional papers and resources that may be of value to analysts in other projects and disciplines.

Dose-Response Model↗
NASA NTRSDate not supplied

U.S. IMERG Status

The U.S. Science Team’s Integrated Multi-satellitE Retrievals for the Global Precipitation Measurement (GPM) mission (IMERG) product provides estimates of surface precipitation rate and related information on a global 0.1° half-hour grid. It is run three times at increasingly longer latency and higher information input to serve different communities. This presentation will briefly summarize the major upgrades included in Version 07. The Goddard Profiling (GPROF) algorithm (applied to passive microwave sensor data from the GPM virtual constellation) and the Combined Radar-Radiometer Algorithm (CORRA) that provide input to IMERG V07 are both improved, and the new Precipitation Estimation from Remotely Sensed Information Using Artificial Neural Networks–Dynamic Infrared Rain Rate (PDIR) algorithm is being applied to infrared data, which employs an additional, warmer infrared temperature threshold than the previous infrared scheme and a deep neural network. V07 has improved bias performance as a result of calibrations that now employ the entire swath widths of CORRA and GPROF GPM Microwave Imager precipitation estimates. As well, time continuity in precipitation features is improved as a result of changes to the Kalman filter that approximately preserve the local histogram of precipitation rates (Scheme for Histogram Adjustment with Ranked Precipitation Estimates in the Neighborhood, or SHARPEN), and that better account for differences in sensor performance. A long-standing bug in the geolocation that shifted grid values 0.1° to the east in the latitude band 70°N-S has been corrected. Other changes in V07 include a hierarchical selection among motion vector sources to address deficiencies in the precipitation propagation near orography, an update to the precipitation phase specification for improved consistency with current inputs, and a renewed effort to implement climatological gauge adjustment to the near-real-time Runs. Early evaluations of V07 IMERG show interesting behavior across the TRMM orbit boost that is highly relevant to the planned orbit boost for the GPM Core observatory.

GPM↗
NASA NTRS2011

Getting around Antarctica: New High-Resolution Mappings of the Grounded and Freely-Floating Boundaries of the Antarctic Ice Sheet Created for the International Polar Year

Two ice-dynamic transitions of the Antarctic ice sheet - the boundary of grounded ice features and the freely-floating boundary - are mapped at 15-m resolution by participants of the International Polar Year project ASAID using customized software combining Landsat-7 imagery and ICESat/GLAS laser altimetry. The grounded ice boundary is 53 610 km long; 74% abuts to floating ice shelves or outlet glaciers, 19% is adjacent to open or sea-ice covered ocean, and 7% of the boundary ice terminates on land. The freely-floating boundary, called here the hydrostatic line, is the most landward position on ice shelves that expresses the full amplitude of oscillating ocean tides. It extends 27 521 km and is discontinuous. Positional (one-sigma) accuracies of the grounded ice boundary vary an order of magnitude ranging from +/- 52m for the land and open-ocean terminating segments to +/- 502m for the outlet glaciers. The hydrostatic line is less well positioned with errors over 2 km. Elevations along each line are selected from 6 candidate digital elevation models based on their agreement with ICESat elevation values and surface shape inferred from the Landsat imagery. Elevations along the hydrostatic line are converted to ice thicknesses by applying a firn-correction factor and a flotation criterion. BEDMAP-compiled data and other airborne data are compared to the ASAID elevations and ice thicknesses to arrive at quantitative (one-sigma) uncertainties of surface elevations of +/-3.6, +/-9.6, +/-11.4, +/-30 and +/-100m for five ASAID-assigned confidence levels. Over one-half of the surface elevations along the grounded ice boundary and over one-third of the hydrostatic line elevations are ranked in the highest two confidence categories. A comparison between ASAID-calculated ice shelf thicknesses and BEDMAP-compiled data indicate a thin-ice bias of 41.2+/-71.3m for the ASAID ice thicknesses. The relationship between the seaward offset of the hydrostatic line from the grounded ice boundary only weakly matches a prediction based on beam theory. The mapped products along with the customized software to generate them and a variety of intermediate products are available from the National Snow and Ice Data Center.

Bindschadler, R.↗
NASA NTRS2021

Spectral Fidelity of Earth's Terrestrial and Aquatic Ecosystems

The Surface Biology and Geology (SBG) investigation will create global maps of spectral surface reflectance and emissivity at a cadence of 16 days or better, with coverage to address global questions about Earth's geology, cryosphere and ecosystems. The revolutionary potential poses a commensurate challenge: creating contiguous maps free from regional biases induced by atmosphere, observation geometry, or inversion error. This will require an accurate calibration with precise knowledge of each channel's spectral response. Here, we quantify the impact of spectral calibration on SBG's aquatic and terrestrial ecosystem objectives. We find that contemporary algorithms for ecosystem trait retrieval demand more accurate spectral calibration than historical missions. Errors due to drift or spatial nonuniformity in the wavelength calibration that have previously been considered acceptable can cause systematic errors larger than the instrument noise and of the same order as the variability SBG aims to measure. Moreover, their impact on atmospheric correction can induce climate-dependent systematic errors that thwart comparisons between ecosystems. These results underscore the importance of spectral response accuracy in SBG mission design.

imaging spectroscopy↗
DOE OSTI2025

Advancing AI-Driven Analysis in X-ray Absorption Spectroscopy: Spectral Domain Mapping and Universal Models

In recent years, rapid progress has been made in developing artificial intelligence (AI) and machine learning (ML) methods for X-ray absorption spectroscopy (XAS) analysis. Compared to traditional XAS analysis methods, AI/ML approaches offer dramatic improvements in efficiency and help eliminate human bias. To advance this field, we advocate an AI-driven XAS analysis pipeline that features several interconnected key building blocks: benchmarks, workflows, databases, and AI/ML models. Specifically, we present two case studies for XAS ML. In the first study, we demonstrate the importance of reconciling the discrepancies between simulation and experiment using spectral domain mapping (SDM). Our ML model, which is trained solely on simulated spectra, predicts an incorrect oxidation state trend for Ti atoms in a combinatorial zinc titanate film. After transforming the experimental spectra into a simulation-like representation using SDM, the same model successfully recovers the correct oxidation state trend. In the second study, we explore the development of universal XAS ML models that are trained on the entire periodic table, which enables them to leverage common trends across elements. Looking ahead, we envision that an AI-driven pipeline can unlock the potential of real-time XAS analysis to accelerate scientific discovery.

36 MATERIALS SCIENCE↗