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Results for “constrained variational analysis”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

A polarimetrically oriented X-ray stare at the accreting pulsar EXO 2030+375

Accreting X-ray pulsars (XRPs) are presumed to be ideal targets for polarization measurements, as their high magnetic field strength is expected to polarize the emission up to a polarization degree of ∼80%. However, such expectations are being challenged by recent observations of XRPs with the Imaging X-ray Polarimeter Explorer (IXPE). Here, we report on the results of yet another XRP, namely, EXO 2030+375, observed with IXPE and contemporarily monitored with Insight-HXMT and SRG/ART-XC. In line with recent results obtained with IXPE for similar sources, an analysis of the EXO 2030+375 data returns a low polarization degree of 0%–3% in the phase-averaged study and a variation in the range of 2%–7% in the phase-resolved study. Using the rotating vector model, we constrained the geometry of the system and obtained a value of ∼60° for the magnetic obliquity. When considering the estimated pulsar inclination of ∼130°, this also indicates that the magnetic axis swings close to the observer’s line of sight. Our joint polarimetric, spectral, and timing analyses hint toward a complex accreting geometry, whereby magnetic multipoles with an asymmetric topology and gravitational light bending significantly affect the behavior of the observed source.

EXO 2030+375↗
DOE OSTI2021

Four chromosome scale genomes and a pan-genome annotation to accelerate pecan tree breeding

Genome-enabled biotechnologies have the potential to accelerate breeding efforts in long-lived perennial crop species. Despite the transformative potential of molecular tools in pecan and other outcrossing tree species, highly heterozygous genomes, significant presence–absence gene content variation, and histories of interspecific hybridization have constrained breeding efforts. To overcome these challenges, here, we present diploid genome assemblies and annotations of four outbred pecan genotypes, including a PacBio HiFi chromosome-scale assembly of both haplotypes of the ‘Pawnee’ cultivar. Comparative analysis and pan-genome integration reveal substantial and likely adaptive interspecific genomic introgressions, including an over-retained haplotype introgressed from bitternut hickory into pecan breeding pedigrees. Further, by leveraging our pan-genome presence–absence and functional annotation database among genomes and within the two outbred haplotypes of the ‘Lakota’ genome, we identify candidate genes for pest and pathogen resistance. Combined, these analyses and resources highlight significant progress towards functional and quantitative genomics in highly diverse and outbred crops.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2008

Chandra X-ray Grating Spectrometry of Eta Carinae near X-ray Minimum: I. Variability of the Sulfur and Silicon Emission Lines

We report on variations in important X-ray emission lines in a series of Chandra grating spectra of the supermassive colliding wind binary star eta Car, including key phases around the X-ray minimum/periastron passage in 2003.5. The X-rays arise from the collision of the slow, dense wind of eta Car with the fast, low-density wind of an otherwise hidden companion star. The X-ray emission lines provide the only direct measure of the flow dynamics of the companion's wind along the wind-wind collision zone. We concentrate here on the silicon and sulfur lines, which are the strongest and best resolved lines in the X-ray spectra. Most of the line profiles can be adequately fit with symmetric Gaussians with little significant skewness. Both the silicon and sulfur lines show significant velocity shifts and correlated increases in line widths through the observations. The R = forbidden-to-intercombination ratio from the Si XIII and S XV triplets is near or above the low-density limit in all observations, suggesting that the line-forming region is > 1.6 stellar radii from the companion star, and that the emitting plasma may be in a non-equilibrium state. We show that simple geometrical models cannot simultaneously fit both the observed centroid variations and changes in line width as a function of phase. We show that the observed profiles can be fitted with synthetic profiles with a reasonable model of the emissivity along the wind-wind collision boundary. We use this analysis to help constrain the line formation region as a function of orbital phase, and the orbital geometry. Subject headings: X-rays: stars -stars: early-type-stars: individual (q Car)

Henley, D. B.↗
DOE OSTI2020

Monitoring the Morphology of M87* in 2009-2017 with the Event Horizon Telescope

The Event Horizon Telescope (EHT) has recently delivered the first resolved images of M87*, the supermassive black hole in the center of the M87 galaxy. These images were produced using 230 GHz observations performed in 2017 April. Additional observations are required to investigate the persistence of the primary image feature—a ring with azimuthal brightness asymmetry—and to quantify the image variability on event horizon scales. To address this need, we analyze M87* data collected with prototype EHT arrays in 2009, 2011, 2012, and 2013. While these observations do not contain enough information to produce images, they are sufficient to constrain simple geometric models. We develop a modeling approach based on the framework utilized for the 2017 EHT data analysis and validate our procedures using synthetic data. Applying the same approach to the observational data sets, we find the M87* morphology in 2009–2017 to be consistent with a persistent asymmetric ring of ∼40 μas diameter. The position angle of the peak intensity varies in time. In particular, we find a significant difference between the position angle measured in 2013 and 2017. These variations are in broad agreement with predictions of a subset of general relativistic magnetohydrodynamic simulations. We show that quantifying the variability across multiple observational epochs has the potential to constrain the physical properties of the source, such as the accretion state or the black hole spin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Assessing Mountains as Natural Reservoirs With a Multimetric Framework

Anthropogenic climate change will continue to diminish the unique role that mountains perform as natural reservoirs and alter long‐held assumptions of water management. Climate models are important tools to help constrain uncertainty and understand processes that shape this decline. To ensure that climate model estimates provide stakeholder relevant information, the formulation of multimetric model evaluation frameworks informed by stakeholder interactions are critical. In this study, we present one such multimetric framework to evaluate snowpack data sets in the California Sierra Nevada: the snow water equivalent (SWE) triangle. SWE triangle metrics help to describe snowpack characteristics associated with total water volume buildup, peak water availability, and the rate of water release. This approach highlights compensating errors that would not be reflected in conventional large‐scale spatiotemporal analysis. To test our multimetric evaluation framework, we evaluate several publicly available snow products including the Sierra Nevada Snow Reanalysis, Livneh (L15), and the North American Land Data Assimilation System version 2 data sets. We then evaluate regional climate model skill within the North American Coordinated Regional Climate Downscaling Experiment. All data sets analyzed show variation across the various SWE triangle metrics, even within observationally constrained snow products. This spread was especially shown in spring season melt rates. Melt rate biases were prevalent throughout most regional climate model simulations, regardless of snow accumulation dynamics, and will need to be addressed to improve their utility for water stakeholders.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

An Analysis of Terrestrial and Aquatic Environmental Controls of Riverine Dissolved Organic Carbon in the Conterminous United States

Riverine carbon cycling is an important, but insufficiently investigated component of the global carbon cycle. Analyses of environmental controls on riverine carbon cycling are critical for improved understanding of mechanisms regulating carbon processing and storage along the terrestrial-aquatic continuum. Here, we compile and analyze riverine dissolved organic carbon (DOC) concentration data from 1402 United States Geological Survey (USGS) gauge stations to examine the spatial variability and environmental controls of DOC concentrations in the United States (U.S.) surface waters. DOC concentrations exhibit high spatial variability, with an average of 6.42 ± 6.47 mg C/ L (Mean ± Standard Deviation). In general, high DOC concentrations occur in the Upper Mississippi River basin and the Southeastern U.S., while low concentrations are mainly distributed in the Western U.S. Single-factor analysis indicates that slope of drainage areas, wetlands, forests, percentage of first-order streams, and instream nutrients (such as nitrogen and phosphorus) pronouncedly influence DOC concentrations, but the explanatory power of each bivariate model is lower than 35%. Analyses based on the general multi-linear regression models suggest DOC concentrations are jointly impacted by multiple factors. Soil properties mainly show positive correlations with DOC concentrations; forest and shrub lands have positive correlations with DOC concentrations, but urban area and croplands demonstrate negative impacts; total instream phosphorus and dam density correlate positively with DOC concentrations. Notably, the relative importance of these environmental controls varies substantially across major U.S. water resource regions. In addition, DOC concentrations and environmental controls also show significant variability from small streams to large rivers, which may be caused by changing carbon sources and removal rates by river orders. In sum, our results reveal that general multi-linear regression analysis of twenty one terrestrial and aquatic environmental factors can partially explain (56%) the DOC concentration variation. In conclusion, this study highlights the complexity of the interactions among these environmental factors in determining DOC concentrations, thus calls for processes-based, non-linear methodologies to constrain uncertainties in riverine DOC cycling.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Integration of Airborne and Ground Observations of Nitryl Chloride in the Seoul Metropolitan Area and the Implications on Regional Oxidation Capacity During KORUS-AQ 2016

Nitryl chloride (ClNO2) is a radical reservoir species that releases chlorine radicals upon photolysis. An integrated analysis of the impact of ClNO2on regional photochemistry in the Seoul metropolitan area (SMA) during the Korea–United States Air Quality Study (KORUS-AQ) 2016 field campaign is presented. Comprehensive multiplatform observations were conducted aboard the NASA DC-8 and at two ground sites (Olympic Park, OP; Taehwa Research Forest, TRF), representing an urbanized area and a forested suburban region, respectively. Positive correlations between daytime Cl2 and ClNO2 were observed at both sites, the slope of which was dependent on O3 levels. The possible mechanisms are explored through box model simulations constrained with observations. The overall diurnal variations in ClNO2 at both sites appeared similar but the night-time variations were systematically different. For about half of the observation days at the OP site the level of ClNO2 increased at sunset but rapidly decreased at around midnight. On the other hand, high levels were observed throughout the night at the TRF site. Significant levels of ClNO2 were observed at both sites for 4–5 h after sunrise. Airborne observations, box model calculations, and back-trajectory analysis consistently show that these high levels of ClNO2 in the morning are likely from vertical or horizontal transport of air masses from the west. Box model results show that chlorine-radical-initiated chemistry can impact the regional photochemistry by elevating net chemical production rates of ozone by ∼25 % in the morning.

Nitryl chloride (ClNO2)↗
NASA NTRS2022

Constraining Warm Dark Matter and Population III Stars with the Global 21 cm Signal

Upcoming ground- and space-based experiments may have sufficient accuracy to place significant constraints upon high-redshift star formation, Reionization, and dark matter (DM) using the global 21 cm signal of the intergalactic medium. In the early universe, when the relative abundance of low-mass DM halos was important, measuring the global signal would place constraints on the damping of structure formation caused by DM having a higher relic velocity (warm dark matter, or WDM) than in cold dark matter. Such damping, however, can be mimicked by altering the star formation efficiency (SFE) and can be difficult to detect because of the presence of Population III stars with unknown properties. We study these various cases and their degeneracies with the WDM mass parameter mX using a Fisher matrix analysis. We study the mX = 7 keV case and a star formation model that parameterizes the SFE as a strong function of halo mass and include several variations of this model along with three different input noise levels for the likelihood; we also use a minimum halo virial temperature for collapse near the molecular cooling threshold. We find that when the likelihood includes only Population II stars, mX is constrained to an uncertainty of ∼0.4 keV for all models and noise levels at the 68% confidence level. When the likelihood includes weak Population III stars, mX ∼ 0.3 keV, and if Population III star formation is relatively efficient, mX ∼ 0.1 keV uncertainty, with tight Population III star formation parameter constraints. Our results show that the global 21 cm signal is a promising test-bed for WDM models, even in the presence of strong degeneracies with astrophysical parameters.

Cosmology↗
DOE OSTI2016

THE AGORA HIGH-RESOLUTION GALAXY SIMULATIONS COMPARISON PROJECT. II. ISOLATED DISK TEST

Using an isolated Milky Way-mass galaxy simulation, we compare results from nine state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution Galaxy Simulations Comparison Project. This includes the common disk initial conditions, common physics models (e.g., radiative cooling and UV background by the standardized package Grackle) and common analysis toolkit yt, all of which are publicly available. Subgrid physics models such as Jeans pressure floor, star formation, supernova feedback energy, and metal production are carefully constrained across code platforms. With numerical accuracy that resolves the disk scale height, we find that the codes overall agree well with one another in many dimensions including: gas and stellar surface densities, rotation curves, velocity dispersions, density and temperature distribution functions, disk vertical heights, stellar clumps, star formation rates, and Kennicutt–Schmidt relations. Quantities such as velocity dispersions are very robust (agreement within a few tens of percent at all radii) while measures like newly formed stellar clump mass functions show more significant variation (difference by up to a factor of ∼3). Systematic differences exist, for example, between mesh-based and particle-based codes in the low-density region, and between more diffusive and less diffusive schemes in the high-density tail of the density distribution. Yet intrinsic code differences are generally small compared to the variations in numerical implementations of the common subgrid physics such as supernova feedback. Our experiment reassures that, if adequately designed in accordance with our proposed common parameters, results of a modern high-resolution galaxy formation simulation are more sensitive to input physics than to intrinsic differences in numerical schemes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Gradual polyploid genome evolution revealed by pan-genomic analysis of Brachypodium hybridum and its diploid progenitors

Abstract Our understanding of polyploid genome evolution is constrained because we cannot know the exact founders of a particular polyploid. To differentiate between founder effects and post polyploidization evolution, we use a pan-genomic approach to study the allotetraploid Brachypodium hybridum and its diploid progenitors. Comparative analysis suggests that most B. hybridum whole gene presence/absence variation is part of the standing variation in its diploid progenitors. Analysis of nuclear single nucleotide variants, plastomes and k-mers associated with retrotransposons reveals two independent origins for B. hybridum , ~1.4 and ~0.14 million years ago. Examination of gene expression in the younger B. hybridum lineage reveals no bias in overall subgenome expression. Our results are consistent with a gradual accumulation of genomic changes after polyploidization and a lack of subgenome expression dominance. Significantly, if we did not use a pan-genomic approach, we would grossly overestimate the number of genomic changes attributable to post polyploidization evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Energy and momentum conservation in the Euler–Poincaré formulation of local Vlasov–Maxwell-type systems

The action principle by Low for the classic Vlasov–Maxwell system contains a mix of Eulerian and Lagrangian variables. This renders the Noether analysis of reparametrization symmetries inconvenient, especially since the well-known energy- and momentum-conservation laws for the system are expressed in terms of Eulerian variables only. While an Euler–Poincaré formulation of Vlasov–Maxwell-type systems, effectively starting with Low's action and using constrained variations for the Eulerian description of particle motion, has been known for a while Cendra et al, it is hard to come by a documented derivation of the related energy- and momentum-conservation laws in the spirit of the Euler–Poincaré machinery. To our knowledge only one such derivation exists in the literature so far, dealing with the so-called guiding-center Vlasov–Darwin system Sugama et al. The present exposition discusses a generic class of local Vlasov–Maxwell-type systems, with a conscious choice of adopting the language of differential geometry to exploit the Euler–Poincaré framework to its full extent. After reviewing the transition from a Lagrangian picture to an Eulerian one, we demonstrate how symmetries generated by isometries in space lead to conservation laws for linear- and angular-momentum density and how symmetry by time translation produces a conservation law for energy density. Here, we also discuss what happens if no symmetries exist. Finally, two explicit examples will be given—the classic Vlasov–Maxwell and the drift-kinetic Vlasov–Maxwell—and the results expressed in the language of regular vector calculus for familiarity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Non-LTE modelling of cyanoacetylene: evidence for isomer-specific excitation

ABSTRACT Cyanoacetylene molecules are widespread in the interstellar medium (ISM) and several of its isomers have been detected in cold molecular clouds and circumstellar gas. Accurate estimates of the abundance ratio of cyanoacetylene isomers may provide deep insight into their environment. Such knowledge requires rigorous modelling of the emission spectra based on non-local thermodynamic equilibrium (LTE) radiative transfer calculations. To this end, we computed excitation cross-sections of HC2NC and HNC3 induced by collision with para- and ortho-H2, using a quantum mechanical close-coupling method. Then, by thermally averaging these data, we derived rate coefficients for the first 31 low-lying rotational levels of each isomer for temperatures up to 80 K. For the para-H2 collider, the propensity rules are in favour of rotational transitions involving Δj1 = 2 for both isomers, while for the ortho-H2 collider, Δj1 = 2 and Δj1 = 1 rotational transitions are favoured for HC2NC and HNC3, respectively. A comparison of rate coefficients for the HC3N isomers shows differences up to an order of magnitude, especially at low temperatures. Finally, we performed non-LTE radiative transfer calculations to assess the impact of such variations in the analysis of observations. Our simulation suggests that the lack of collisional data specific to each isomer could lead to errors up to a factor of 2–3 in the excitation temperatures. We expect that these data could help in better understanding the cyanoacetylene chemistry and constraining the nitrogen chemistry in the ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The IRX–β relation in kpc-sized star-forming regions in nearby galaxies

The effect of dust attenuation on a galaxy’s light depends on a number of physical properties, such as geometry and dust composition, both of which can vary across the faces of galaxies. To investigate this variation, we continue analysis on star-forming regions in 29 galaxies studied previously. We analyse these regions using Swift /UV Optical Telescope and Wide-field Infrared Survey Explorer images, as well as Sloan Digital Sky Survey/Mapping Nearby Galaxies at Apache Point Observatory emission line maps to constrain the relationship between the infrared excess (IRX) and the ultraviolet spectral index, β, for each star-forming region. This relationship can be used to constrain which dust attenuation law is appropriate for the region. We find that the value of D n (4000) for a region is correlated with both IRX and β, and that the gas-phase metallicity is strongly correlated with the IRX. This correlation between metallicity and IRX suggests that regardless of aperture, metal-rich regions have steeper attenuation curves. We also find that integrated galactic light follows nearly the same IRX–β relationship as that found for kpc-sized star-forming regions. Here, this similarity may suggest that the attenuation law followed by the galaxy is essentially the same as that followed by the regions, although the relatively large size of our star-forming regions complicates this interpretation because optical opacity and attenuation curves have been observed to vary within individual galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Atom probe tomography analysis of the reference Zircon GJ-1: An interlaboratory study

In recent years, atom probe tomography (APT) has been increasingly used to study minerals, and in particular the mineral zircon. Zircon (ZrSiO 4 ) is ideally suited for geochronology by utilising the U-Th-Pb isotope systems, and trace element compositions are also widely used to constrain petrogenetic processes. However, while standard geoanalytical techniques provide information at micron scale lengths, the unique combination of chemical/isotopic sensitivity and spatial resolution of APT allows compositional and textural measurements at the nanoscale. This round robin study aims to define the reproducibility of APT data across research facilities and assess the role of different aspects of the atom probe workflow on reproducibility. This is essential to allow correct evaluation of APT results and full utilization of this emerging technique within the geoscience community. In this study, nine samples from the same homogemeous, GJ-1/87 zircon reference grain were sent to nine APT institutes in Europe, USA, Canada and Australia. Each institute conducted three different rounds of APT analyses: using (i) unconstrained analysis parameters, [1] pre-defined analysis parameters, and (iii) a data analysis exercise. Data such as the measured composition, acquisition parameters, or mass spectrum peak identifications, were recorded and analyzed. We observe a significant variation in the measured composition across this round robin study as well as the number of trace elements identified. These differences are thought to directly result from the user's choice of peak identification, ranging and background correction model. The type of instrument does not seem to be a critical factor. Consequently, comparison of absolute trace element data on zircon using APT between laboratories is only valid if the same workflow has been ensured.

round robin, atom probe tomography, reference zirc↗
DOE OSTI2016

Dissipative dust-acoustic shock waves in a varying charge electronegative magnetized dusty plasma with trapped electrons

The combined effects of an oblique magnetic field and electron trapping on dissipative dust-acoustic waves are examined in varying charge electronegative dusty plasmas with application to the Halley Comet plasma (∼10{sup 4} km from the nucleus). A weakly nonlinear analysis is carried out to derive a modified Korteweg-de Vries-Burger-like equation. Making use of the equilibrium current balance equation, the physically admissible values of the electron trapping parameter are first constrained. We then show that the Burger dissipative term is solely due to the dust charge variation process. It is found that an increase of the magnetic field obliqueness or a decrease of its magnitude renders the shock structure more dispersive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Small Nuclear Reactors for Maritime Ports

Maritime ports are entering a period of sharply rising electricity demand as operations are electrified, shore power adoption grows, and energy-intensive industries expand near ports. This report evaluates the feasibility of small nuclear reactors at U.S. ports, which could offer stable baseload power and reduced dependence on regional grids. The report describes the current state of advanced reactor technologies and other factors important for future deployment such as safety and operations, siting requirements, regulatory environments and policy, and other co-benefit considerations. A structured evaluation across a diverse group of U.S. ports highlights the wide variation in feasibility. Fifteen ports were analyzed through port interviews and data collection to assess the port-specific conditions that most impact advanced reactor deployment. The analysis found that the most feasible ports for deployment have favorable geotechnical stability, supportive regulatory environments, and substantial energy loads in a grid-constrained environment. Additionally, an initial reactor size matching was done for the ports based on their reported energy consumption across different modes of operation. However, further analysis and detailed data will be required in the future to determine the optimal reactor-port matching. The economic viability to adopt this technology will be dictated by competitive cost of nuclear-generated electricity compared to other alternatives. Overall, small nuclear reactors present a promising but highly site-dependent pathway for ports seeking resilient, high-capacity energy solutions that support future energy demands. This report identifies key areas for future research and highlights ports that warrant further evaluation to assess the viability of small nuclear reactor implementation. By establishing these priorities, the analysis provides support for the development of informed strategies for potential advanced nuclear technology deployment. The inclusion of ports in this report does not imply their endorsement of nuclear energy generation, and the authors are grateful for the information, expertise, and perspectives they contributed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Testing ΛCDM at the lowest redshifts with SN Ia and galaxy velocities

Peculiar velocities of objects in the nearby universe are correlated due to the gravitational pull of large-scale structure. By measuring these velocities, we have a unique opportunity to test the cosmological model at the lowest redshifts. We perform this test, using current data to constrain the amplitude of the "signal" covariance matrix describing the velocities and their correlations. We consider a new, well-calibrated "Supercal" set of low-redshift SNe Ia as well as a set of distances derived from the fundamental plane relation of 6dFGS galaxies. Here, analyzing the SN and galaxy data separately, both results are consistent with the peculiar velocity signal of our fiducial ΛCDM model, ruling out the noise-only model with zero peculiar velocities at greater than 7σ (SNe) and 8σ (galaxies). When the two data sets are combined appropriately, the precision of the test increases slightly, resulting in a constraint on the signal amplitude of A = 1.05 -0.21 +0.25 where A = 1 corresponds to our fiducial model. Equivalently, we report an 11% measurement of the product of the growth rate and amplitude of mass fluctuations evaluated at z eff = 0.02, f σ 8 = 0.428 -0.045 +0.048 , valid for our fiducial ΛCDM model. Here, we explore the robustness of the results to a number of conceivable variations in the analysis and find that individual variations shift the preferred signal amplitude by less than ~0.5σ. We briefly discuss our Supercal SN Ia results in comparison with our previous results using the JLA compilation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Tailored multivariate analysis for modulated enhanced diffraction

Modulated enhanced diffraction (MED) is a technique allowing the dynamic structural characterization of crystalline materials subjected to an external stimulus, which is particularly suited for in situ and operando structural investigations at synchrotron sources. Contributions from the (active) part of the crystal system that varies synchronously with the stimulus can be extracted by an offline analysis, which can only be applied in the case of periodic stimuli and linear system responses. In this paper a new decomposition approach based on multivariate analysis is proposed. The standard principal component analysis (PCA) is adapted to treat MED data: specific figures of merit based on their scores and loadings are found, and the directions of the principal components obtained by PCA are modified to maximize such figures of merit. As a result, a general method to decompose MED data, called optimum constrained components rotation (OCCR), is developed, which produces very precise results on simulated data, even in the case of nonperiodic stimuli and/or nonlinear responses. The multivariate analysis approach is able to supply in one shot both the diffraction pattern related to the active atoms (through the OCCR loadings) and the time dependence of the system response (through the OCCR scores). When applied to real data, OCCR was able to supply only the latter information, as the former was hindered by changes in abundances of different crystal phases, which occurred besides structural variations in the specific case considered. To develop a decomposition procedure able to cope with this combined effect represents the next challenge in MED analysis.

Caliandro, Rocco↗