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Results for “multivariate statistical 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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Conserved Macromolecular Architecture of Poplar Secondary Cell Walls Revealed by ssNMR and Atomistic Modeling

The macromolecular architecture of plant secondary cell walls governs wood's mechanical and biochemical properties, yet its natural intra-species variability remains poorly characterized. Here, we combined 13C solid-state NMR (ssNMR), multivariate statistical analysis, and molecular modeling to profile nanoscale structure across 13 genetically diverse Populus trichocarpa genotypes grown in 13C-enriched atmospheres. SsNMR-derived phenotypes spanning composition, structure, mobility, and inter-polymer proximities reveal a conserved architecture, with a subtle yet coordinated variation organizing into dominant structural and secondary mobility axes. A representative atomistic model captures these features and reproduces experimental metrics. Molecular dynamics simulations support a weak but consistent positive correlation between cellulose abundance and crystalline-like order, with interior cellulose chains enriched in tg (trans-gauche) conformations without expanding crystalline cores. Together, experiment and simulation reveal a genetically buffered, broadly conserved nanoscale architecture across genotypes, where subtle fine-tuning of cellulose bundling and matrix packing balances mechanical performance with biological function.

09 BIOMASS FUELS↗
DOE OSTI2023

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗
NASA NTRS1979

A comparison of limited-area energetic processes between observations and primitive equation model predictions

Energetic analyses of the NMC initial conditions and NMC six-layer primitive equation operational prediction model 12-hr forecast for a developing cyclone are presented. Consideration is given to the total kinetic energy, the energetics of the divergent and nondivergent flows and the baroclinic (vertical shear flow) and barotropic (vertical mean flow) components of the kinetic energy. It is found that the model initial conditions lose 10-15% of the kinetic energy at various levels compared to a limited-area multivariate statistical analysis of the observational data, leading to a decrease in the horizontal kinetic energy flux, a misrepresentation of the synoptic scale wave system in the 12-hr forecast. Similar results are obtained for the nondivergent flow, while the divergent flow energetics are not reproduced accurately by the model. The horizontal flux terms of the vertical mean and vertical shear energetics are also not found to be reproduced in the upper levels, although horizontal flux contributions to the baroclinic component are improved at middle and lower levels. Finally, vertical shear kinetic energy generation is found to be well represented in the model prediction, however kinetic energy conversion between vertical shear and mean flow is not reproduced in the lower layer.

Alpert, J. C.↗
NASA NTRS1982

The role of multispectral scanners as data sources for EPA hydrologic models

An estimated cost savings of 30% to 50% was realized from using LANDSAT-derived data as input into a program which simulates hydrologic and water quality processes in natural and man-made water systems. Data from the satellite were used in conjunction with EPA's 11-channel multispectral scanner to obtain maps for characterizing the distribution of turbidity plumes in Flathead Lake and to predict the effect of increasing urbanization in Montana's Flathead River Basin on the lake's trophic state. Multispectral data are also being studied as a possible source of the parameters needed to model the buffering capability of lakes in an effort to evaluate the effect of acid rain in the Adirondacks. Water quality in Lake Champlain, Vermont is being classified using data from the LANDSAT and the EPA MSS. Both contact-sensed and MSS data are being used with multivariate statistical analysis to classify the trophic status of 145 lakes in Illinois and to identify water sampling sites in Appalachicola Bay where contaminants threaten Florida's shellfish.

Slack, R.↗
NASA NTRS1984

Identifying environmental features for land management decisions

Multivariate statistical analysis and imaging processing techniques are being applied to the study of arid/semiarid environments, with emphasis on desertification. Field level indicators of land-soil biota degradation are being sifted out with staging up to the low aircraft reconnaissance level, to LANDSAT TM & MSS, and even to the AVHRR level. Three completed projects are reviewed: riparian habitat on the Humboldt River floodplain, Salt Lake County Urban expansion detection, and salinization/desertification detection in the delta area. Beginning projects summarized include: comparative condition of rangeland in Rush Valley; modeling a GIS/remote sensing data base for Cache County; universal soil loss equation applied to Pinyon-Juniper; relating MSS to ground radiometry near Battle Mountain; and riparian habitat mapping on Mary's River, Nevada.

Source record↗
NASA NTRS1983

Survey of chondrule average properties in H-, L-, and LL-group chondrites - Are chondrules the same in all unequilibrated ordinary chondrites?

The petrogenetic properties of chondrules in different unequilibrated ordinary chondrites (UOCs) are compared to averaged chondrule-suite values obtained from recent analyses of several H-group, L-group, and LL-group chondrites. The purpose of the study was to develop a data base for future statistical analyses of chondrite characteristics. Mean end-member compositions of olivine (mol percent Fa) and pyroxene (mol percent Fs) were used as indices of the relative degree of 'equilibration' of each chondrule suite. It is found that the bulk chondrule geometric-mean abundances of Na, Mg, and Ni are the same from one UOC to another, and show no major systematic trends related to the H-group, L-group, of LL-group parentage of the host chondrites. The patterns of rare-earth element abundances in the chondrules are also examined, and the results are compared with statistical analyses. It is concluded that multivariate statistical analysis of pooled UOC chondrule data is justified for chondrule bulk compositions, as long as the statistical results are not misinterpreted as the primary petrogenetic features of chondrules.

Gooding, J. L.↗
NASA NTRS1987

A statistical study of Mercurian crater classes applied to the emplacement of the intercrater plains

Two principal processes have been invoked for emplacement of the intercrater plains: (1) basin ejecta and autochthonous surface materials reworked by that ejecta or (2) volcanic flows. A new approach was taken: the multivariate statistical analysis of crater class. The results of the analysis constrain the formative process of the intercrater plains units to have affected craters on both terrains in a similar manner. Any emplacement process brief in temporal extent (compared to the period of late heavy bombardment), such as emplacement of ejecta from a single event or a brief period of extensive volcanism, violates this constraint. This analysis is briefly discussed.

Woronow, Alex↗
NASA NTRS1992

On the origin of globular clusters in elliptical galaxies

Multivariate statistical analysis is used to correlate the estimated total numbers of globular clusters in elliptical galaxies (N sub gc), and the numbers per unit luminosity (S sub N), with a variety of observed properties of the host galaxies. Both N sub gc and S sub N are correlated with the so-called fundamental plane of elliptical galaxies, suggesting that the processes which determine global properties of ellipticals also largely determine their globular cluster content, although a considerable residual scatter remians. The redder (presumably more metal-rich) galaxies were found to have more globular clusters, implying that a dissipative formation mechanism was involved. Galaxies which have more anisotropic velocity distributions were also found to have more clusters, suggesting that mergers may have been important in the production of globular systems.

Djorgovski, S.↗
NASA NTRS1991

The manifold of globular clusters

A multivariate statistical analysis of a large data set on the Galactic globular clusters indicates that at least 4 (possibly 5 or 6) parameters are needed in order to describe fully the global properties of these objects. Some nontrivial correlations are present in the data, and are described in the text. One of them is the scaling relation between the luminosity and the central velocity dispersion, whose possible physical origin is briefly discussed. Many of the systematic trends found in the data suggest that dynamical effects played an important or even a dominant role in determining the present-day global properties of globular clusters.

Djorgovski, S.↗
NASA NTRS1992

Extracting galactic structure parameters from multivariated density estimation

Multivariate statistical analysis, including includes cluster analysis (unsupervised classification), discriminant analysis (supervised classification) and principle component analysis (dimensionlity reduction method), and nonparameter density estimation have been successfully used to search for meaningful associations in the 5-dimensional space of observables between observed points and the sets of simulated points generated from a synthetic approach of galaxy modelling. These methodologies can be applied as the new tools to obtain information about hidden structure otherwise unrecognizable, and place important constraints on the space distribution of various stellar populations in the Milky Way. In this paper, we concentrate on illustrating how to use nonparameter density estimation to substitute for the true densities in both of the simulating sample and real sample in the five-dimensional space. In order to fit model predicted densities to reality, we derive a set of equations which include n lines (where n is the total number of observed points) and m (where m: the numbers of predefined groups) unknown parameters. A least-square estimation will allow us to determine the density law of different groups and components in the Galaxy. The output from our software, which can be used in many research fields, will also give out the systematic error between the model and the observation by a Bayes rule.

Chen, B.↗
NASA NTRS2005

Multivariable Parametric Cost Model for Ground Optical Telescope Assembly

A parametric cost model for ground-based telescopes is developed using multivariable statistical analysis of both engineering and performance parameters. While diameter continues to be the dominant cost driver, diffraction-limited wavelength is found to be a secondary driver. Other parameters such as radius of curvature are examined. The model includes an explicit factor for primary mirror segmentation and/or duplication (i.e., multi-telescope phased-array systems). Additionally, single variable models Based on aperture diameter are derived.

Stahl, H. Philip↗
NASA NTRS1987

Experiments with a three-dimensional statistical objective analysis scheme using FGGE data

A three-dimensional (3D), multivariate, statistical objective analysis scheme (referred to as optimum interpolation or OI) has been developed for use in numerical weather prediction studies with the FGGE data. Some novel aspects of the present scheme include: (1) a multivariate surface analysis over the oceans, which employs an Ekman balance instead of the usual geostrophic relationship, to model the pressure-wind error cross correlations, and (2) the capability to use an error correlation function which is geographically dependent. A series of 4-day data assimilation experiments are conducted to examine the importance of some of the key features of the OI in terms of their effects on forecast skill, as well as to compare the forecast skill using the OI with that utilizing a successive correction method (SCM) of analysis developed earlier. For the three cases examined, the forecast skill is found to be rather insensitive to varying the error correlation function geographically. However, significant differences are noted between forecasts from a two-dimensional (2D) version of the OI and those from the 3D OI, with the 3D OI forecasts exhibiting better forecast skill. The 3D OI forecasts are also more accurate than those from the SCM initial conditions. The 3D OI with the multivariate oceanic surface analysis was found to produce forecasts which were slightly more accurate, on the average, than a univariate version.

Baker, Wayman E.↗
DOE OSTI2022

Modern analogs for understanding pollen-vegetation dynamics in a Mediterranean mosaic landscape (Balearic Islands, Western Mediterranean)

This paper presents the study of modern pollen analogs from the Balearic Islands. While similar studies have been largely applied to mainland areas, research focused on modern vegetation dynamics on Mediterranean islands remains very rare. In this research, we combine vegetation surveys, pollen analysis and multivariate statistics to understand landscape composition. The main objectives of are: (1) to examine pollen-vegetation relationships in relation to environmental and land-use variables; (2) to understand modern pollen representation in a mosaic landscape structure; and (3) to propose pollen indicators that characterize the primary vegetation types from the Balearic Islands to better interpret past pollen records in Mediterranean island environments. Pollen results and Redundancy Analysis (RDA) distinguish three major groups: (a) Holm oak and box formations; (b) maquis and garrigues; and (c) anthropogenic and open habitats. Landscape form, mean decadal rainfall, mean decadal temperature, fire activity, trampling, slope percentage, wet/flooded soil, saline soil, distance to agropastoral cells, gHM index, domestic herbivory presence, agropastoral use, and soil type are the major variables explaining modern pollen assemblage variation in our research. Poaceae undiff., Plantago sp., Apiaceae undiff., Cerealia-t, and Cichorieae are highly correlated to human activities but should be interpreted cautiously when occurring in low values. Quercus ilex-t, Hypericum, and Buxus are correlated to humid locations while Pistacia, Pinus, Juniperus-t, and Olea to high mean decadal temperatures. Our study indicates how pollen analysis and multivariate analysis are powerful tools for characterizing the mosaic landscape, with special focus on the main vegetation types of the Balearic Islands.

Geology↗