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At least 91 records · Page 5

Does the leaf economic spectrum hold within plant functional types? A Bayesian multivariate trait meta-analysis

The leaf economic spectrum is a widely-studied axis of plant trait variability that defines a trade-off between leaf longevity and productivity. While this has been investigated at the global scale, where it is robust, and at local scales, where deviations from it are common, it has received less attention at the intermediate scale of PFTs. We investigated whether global leaf economic relationships are also present within the scale of plant functional types (PFTs) commonly used by Earth System models, and the extent to which this global-PFT hierarchy can be used to constrain trait estimates. We developed a hierarchical multivariate Bayesian model that assumes separate means and covariance structures within and across PFTs and fit this model to seven leaf traits from the TRY database related to leaf longevity, morphology, biochemistry, and photosynthetic metabolism. Although patterns of trait covariation were generally consistent with the leaf economic spectrum, we found three approximate tiers to this consistency. Relationships among morphological and biochemical traits (SLA, N, P) were the most robust within and across PFTs, suggesting that covariation in these traits is driven by universal leaf construction trade-offs and stoichiometry. Relationships among metabolic traits (R_d, V_{c,max}, J_max) were slightly less consistent, reflecting in part their much sparser sampling (especially for high-latitude PFTs), but also pointing to more flexible plasticity in plant metabolistm. Finally, relationships involving leaf lifespan were the least consistent, indicating that leaf economic relationships related to leaf lifespan are dominated by across-PFT differences and that within-PFT variation in leaf lifespan is more complex and idiosyncratic. Across all traits, these covariance were an important source of information, as evidenced by the improved imputation accuracy and reduced predictive uncertainty in multivariate models compared to univariate models. Ultimately, our study reaffirms the value of studying not just individual traits but the multivariate trait space and the utility of hierarchical modeling for studying the scale dependence of trait relationships.

biodiversity, ecological modeling, ecology, leaf b↗

A Performance Comparison of Low-Cost Near-Infrared (NIR) Spectrometers to a Conventional Laboratory Spectrometer for Rapid Biomass Compositional Analysis

The performance of a conventional laboratory near-infrared (NIR) spectrometer and two NIR spectrometer prototypes (a Texas Instruments NIRSCAN Nano evaluation model (EVM) and an InnoSpectra NIR-M-R2 spectrometer) are compared by collecting reflectance spectra of 270 well-characterized herbaceous biomass samples, building calibration models using the partial least squares (PLS-2) algorithm to predict five constituents of the samples from the reflectance spectra, and comparing the resulting model statistics. The prediction models developed using spectra from the Foss XDS spectrometer were slightly better than the prediction models developed using spectra from either the TI NIRSCAN Nano EVM and the InnoSpectra NIR-M-R2 as measured by the root mean square error (RMSECV) and the correlation coefficient (R 2 _cv) for “leave-one-out” cross-validation (CV). The models built from the two prototype units were not statistically significantly different from each other (p = 0.05). The Foss spectrometer has a larger wavelength range (400–2500 nm) compared with the two prototypes (900–1700 nm). When the spectra from the Foss XDS spectrometer were truncated so their wavelength range matched the wavelength range of the two prototype units, the resulting model was not statistically significantly different from the models from either prototype.

47 OTHER INSTRUMENTATION↗

Generic and ML Workloads in an HPC Datacenter: Node Energy, Job Failures, and Node-Job Analysis

HPC datacenters offer a backbone to the modern digital society. Increasingly, they run Machine Learning (ML) jobs next to generic, compute-intensive workloads, supporting science, business, and other decision-making processes. However, understanding how ML jobs impact the operation of HPC datacenters, relative to generic jobs, remains desirable but understudied. In this work, we leverage long-term operational data, collected from a national-scale production HPC datacenter, and statistically compare how ML and generic jobs can impact the performance, failures, resource utilization, and energy consumption of HPC datacenters. Our study provides key insights, e.g., ML-related power usage causes GPU nodes to run into temperature limitations, median/mean runtime and failure rates are higher for ML jobs than for generic jobs, both ML and generic jobs exhibit highly variable arrival processes and resource demands, significant amounts of energy are spent on unsuccessfully terminating jobs, and concurrent jobs tend to terminate in the same state. We open-source our cleaned-up data traces on Zenodo (https://doi. org/10.5281/zenodo.13685426), and provide our analysis toolkit as software hosted on GitHub (https://github.com/atlarge-research/2024-icpads-hpc-workload-characterization). This study offers multiple benefits for data center administrators, who can improve operational efficiency, and for researchers, who can further improve system designs, scheduling techniques, etc.

crossanalysis↗

GMT: A deep learning approach to generalized multivariate translation for scientific data analysis and visualization

In scientific visualization, despite the significant advances of deep learning for data generation, researchers have not thoroughly investigated the issue of data translation. We present a new deep learning approach called generalized multivariate translation (GMT) for multivariate time-varying data analysis and visualization. Like V2V, GMT assumes a preprocessing step that selects suitable variables for translation. However, unlike V2V, which only handles one-to-one variable translation during training and inference, GMT enables one-to-many and many-to-many variable translation in the same framework. We leverage the recent StarGAN design from multi-domain image-to-image translation to achieve this generalization capability. We experiment with different loss functions and injection strategies to explore the best choices and leverage pre-training for performance improvement. We compare GMT with other state-of-the-art methods (i.e., Pix2Pix, V2V, StarGAN). Furthermore, the results demonstrate the overall advantage of GMT in translation quality and generalization ability.

97 MATHEMATICS AND COMPUTING↗

Leveraging visible and near-infrared spectroelectrochemistry to calibrate a robust model for Vanadium(IV/V) in varying nitric acid and temperature levels

Spectroelectrochemistry and optimal design of experiments can be used to rapidly build accurate models for species quantification and enable a greater level of process awareness. Optical spectroscopy can provide vital elemental and molecular information, but several hurdles must be overcome before it can become a widely adopted analytical method for remote analysis in the nuclear field. Analytes with varying oxidation state, acid concentration, and fluctuating temperature must be efficiently accounted for to minimize time and resources in restrictive hot cell environments. The classic one-factor-at-a-time approach is not suitable for frequent calibration/maintenance operations in this setting. Therefore, a novel alternative was developed to characterize a system containing vanadium(IV/V) (0.01–0.1 M), nitric acid (0.1–4 M), and varying temperatures (20–45 °C). Here, spectroelectrochemistry methods were used to acquire a sample set selected by optimal design of experiments. This new approach allows for the accurate analysis of vanadium and HNO 3 concentration by leveraging UV–Vis–NIR absorption spectroscopy with robust and accurate chemometric models. The top model's root mean squared error of prediction percent values were 3.47%, 4.06%, 3.40%, and 10.9% for V(IV), V(V), HNO 3 , and temperature, respectively. These models, efficiently developed using the designed approach, exhibited strong predictive accuracy for vanadium and acid with varying oxidation states and temperature using only spectrophotometry, which advances current technology for real-world hot cell applications. Additionally, Nernstian analysis of the V(IV/V) standard potential was performed using traditional absorbance methods and multivariate curve resolution (MCR). The successful tests demonstrated that MCR Nernst tests may be valuable in highly convoluted spectral systems to better understand the redox processes' behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pregnancy outcome after first trimester exposure to domperidone—An observational cohort study

Abstract Aim To assess the teratogenic risk of domperidone by comparing the incidence of major malformation with domperidone to a control. Methods Pregnancy outcome data were obtained for women at two Japanese facilities that provide counseling on drug use during pregnancy between April 1988 and December 2017. The incidence of major malformation was calculated among infants born to women taking domperidone ( n = 519), nonteratogenic drugs (control, n = 1673), or metoclopramide (reference, n = 241) during the first trimester of pregnancy. Using the control group as reference, the crude odds ratio (OR) of the incidence of major malformation in the domperidone and metoclopramide groups was calculated using univariable logistic regression analysis. Adjusted OR was also calculated using multivariable logistic regression analysis adjusted for various other factors. Results The incidence of major malformation was 2.9% (14/485, 95% confidence interval [CI]: 1.6–4.8) in the domperidone group, 1.7% (27/1554, 95%CI: 1.1–2.5) in the control group, and 3.6% (8/224, 95%CI: 1.6–6.9) in the metoclopramide group. The adjusted multivariable logistic regression analysis showed no significant difference in incidence between the control and domperidone groups (adjusted OR: 1.86 [95%CI: 0.73–4.70], p = 0.191) or between the control and metoclopramide groups (adjusted OR: 2.20 [95%CI: 0.69–6.98], p = 0.183). Conclusions This observational cohort study showed that domperidone exposure during the first trimester was not associated with increased risk of major malformation in infants. These results may help alleviate the anxiety of patients who took domperidone during pregnancy.

Hishinuma, Kayoko↗

Temporal Analysis and Scene Change Detection in Multispectral Overhead Imagery

Scene change detection can be a tedious and time consuming process especially when concerning large geographical areas, and the process can be even more cumbersome when analyzing changes in an area over large spans of time. Developing a useful way to help analysts recognize at what points in time significant changes to a scene have occurred can allow them to better focus their efforts in characterizing events. Applications include: Facility monitoring, Construction chronology, Monitoring of vehicle/aircraft activity, Characterization of larger sequences of events. In large areas exceeding hundreds to thousands of square kilometers in size, it can be difficult localizing when scene changes have occurred. Analysts can spend hours going through imagery to try to identify new construction, monitor facility activities, monitor vehicle movement, etc. where the object of interest may only be a few square meters. Our goal is to help cut down this time by giving analysts change maps with hot spots of change, allowing them to focus on regions that have experienced actual change in time frames they're interested in. Additionally, by combining these change maps into layers within a data cube, analysts can examine the change maps from a temporal perspective, allowing events to be characterized over spans of time. By opening the data cube in an imaging software capable of separating the layers, we can analyze the change maps sequentially, allowing us to examine scene changes occurring over time. As an example, we examined overhead imagery from Planet Labs of what appears to be a parking lot on Fort Irwin over the course of a year using ENVI, a geospatial satellite imagery analysis software. Using ENVI, we generate a graph of changes over time, and notice a particular segment near the end of our analysis window where no changes are detected. Examination of the actual satellite imagery reveals that during this time span, the parking lot was empty. This could be due to facility shutdown for maintenance or upgrades, or possibly even total workforce/vehicle fleet movement. Information like this could help analysts better characterize events, as well as to help create clearer timelines in larger sequences of events. Workflow steps: - Collect multiple maps of the same AOI (Area of Interest) during a time span of interest; - Generate change maps from AOI maps; - Generate data cube from change maps. An analyst can use the data cube to help inspect an AOI for activities within a time span of interest. If an event of interest is discovered, the analyst can then refer to the maps corresponding to the appropriate dates and times in the data cube to see precisely what is transpiring. The biggest objective being worked on is improving the change detection methodology employed. We currently use PCA-EM (Principal Component Analysis with Expectation Maximization), but we are currently focusing on implementing IR-MAD (Iteratively Reweighted Multivariate Alteration Detection) to be used in conjunction with PCA-EM in an effort to decrease false positivity and noise in the change maps we generate.

42 ENGINEERING↗

Decoding the Mechanisms of Phase Transitions from In Situ Microscopy Observations

Abstract Analysis of the temperature‐ and stimulus‐dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature‐induced phase transition in BaTiO 3 is explored using the machine learning analysis of domain morphologies visualized via variable‐temperature scanning transmission electron microscopy (STEM) imaging data. This approach is based on the multivariate statistical analysis of the time or temperature dependence of the statistical descriptors of the system, derived in turn from the categorical classification of observed domain structures or projection on the continuous parameter space of the feature extraction‐dimensionality reduction transform. The proposed workflow offers a powerful tool for the exploration of the dynamic data based on the statistics of image representation as a function of the external control variable to visualize the transformation pathways during phase transitions and chemical reactions. This can include the mesoscopic STEM data as demonstrated here, but also optical, chemical imaging, etc., data. It can further be extended to the higher dimensional spaces, for example, analysis of the combinatorial libraries of materials compositions.

Valleti, Sai Mani Prudhvi↗

NCAPH drives breast cancer progression and identifies a gene signature that predicts luminal a tumour recurrence

Luminal A tumours generally have a favourable prognosis but possess the highest 10-year recurrence risk among breast cancers. Additionally, a quarter of the recurrence cases occur within 5 years post-diagnosis. Identifying such patients is crucial as long-term relapsers could benefit from extended hormone therapy, while early relapsers might require more aggressive treatment. We conducted a study to explore non-structural chromosome maintenance condensin I complex subunit H’s (NCAPH) role in luminal A breast cancer pathogenesis, both in vitro and in vivo, aiming to identify an intratumoural gene expression signature, with a focus on elevated NCAPH levels, as a potential marker for unfavourable progression. Our analysis included transgenic mouse models overexpressing NCAPH and a genetically diverse mouse cohort generated by backcrossing. A least absolute shrinkage and selection operator (LASSO) multivariate regression analysis was performed on transcripts associated with elevated intratumoural NCAPH levels. We found that NCAPH contributes to adverse luminal A breast cancer progression. The intratumoural gene expression signature associated with elevated NCAPH levels emerged as a potential risk identifier. Transgenic mice overexpressing NCAPH developed breast tumours with extended latency, and in Mouse Mammary Tumor Virus (MMTV)-NCAPH ErbB2 double-transgenic mice, luminal tumours showed increased aggressiveness. High intratumoural Ncaph levels correlated with worse breast cancer outcome and subpar chemotherapy response. A 10-gene risk score, termed Gene Signature for Luminal A 10 (GSLA10), was derived from the LASSO analysis, correlating with adverse luminal A breast cancer progression. The GSLA10 signature outperformed the Oncotype DX signature in discerning tumours with unfavourable outcomes, previously categorised as luminal A by Prediction Analysis of Microarray 50 (PAM50) across three independent human cohorts. This new signature holds promise for identifying luminal A tumour patients with adverse prognosis, aiding in the development of personalised treatment strategies to significantly improve patient outcomes.

60 APPLIED LIFE SCIENCES↗

Measuring Nd(III) Solution Concentration in the Presence of Interfering Er(III) and Cu(II) Ions: A Partial Least Squares Analysis of Ultraviolet–Visible Spectra

Optical spectroscopy is a powerful characterization tool with applications ranging from fundamental studies to real-time process monitoring. However, it can be difficult to apply to complex samples that contain interfering analytes which are common in processing streams. Multivariate (chemometric) analysis has been examined for providing selectivity and accuracy to the analysis of optical spectra and expanding its potential applications. Here we will discuss chemometric modeling with an in-depth comparison to more simplistic analysis approaches and outline how chemometric modeling works while exploring the limits on modeling accuracy. Understanding the limitations of the chemometric model can provide better analytical assessment regarding the accuracy and precision of the analytical result. This will be explored in the context of UV–Vis absorbance of neodymium (Nd 3+ ) in the presence of interferents, erbium (Er 3+ ) and copper (Cu 2+ ) under conditions simulating the liquid–liquid extraction approach used to recycle plutonium (Pu) and uranium (U) in used nuclear fuel worldwide. Finally, the selected chemometric model, partial least squares regression, accurately quantifies Nd 3+ with a low percentage error in the presence of interfering analytes and even under conditions that the training set does not describe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chemometrics and Experimental Design for the Quantification of Nitrate Salts in Nitric Acid: Near-Infrared Spectroscopy Absorption Analysis

Implementing remote, real-time spectroscopic monitoring of radiochemical processing streams in hot cell environments requires efficiency and simplicity. The success of optical spectroscopy for the quantification of species in chemical systems highly depends on representative training sets and suitable validation sets. Selecting a training set (i.e., calibration standards) to build multivariate regression models is both time- and resource-consuming using standard one-factor-at-a-time approaches. This study describes the use of experimental design to generate spectral training sets and a validation set for the quantification of sodium nitrate (0–1 M) and nitric acid (0.1–10 M) using the near-infrared water band centered at 1440 nm. Partial least squares regression models were built from training sets generated by both D- and I-optimal experimental designs and a one-factor-at-a-time approach. The prediction performance of each model was evaluated by comparing the bias and standard error of prediction for statistical significance. D- and I-optimal designs reduced the number of samples required to build regression models compared with one-factor-at-a-time while also improving performance. Models must be confirmed against a validation sample set when minimizing the number of samples in the training set. The D-optimal design performed the best when considering both performance and efficiency by improving predictive capability and reducing number of samples in the training set by 64% compared with the one-factor-at-a-time approach. The experimental design approach objectively selects calibration and validation spectral data sets based on statistical criterion to optimize performance and minimize resources.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

New methods for trace analysis of gamma-irradiated pentaerythritol tetranitrate

High explosives (HEs) are used in a diverse range of applications in which they could be exposed to various radiation levels that may cause potential chemical changes. This study further evaluated pentaerythritol tetranitrate (PETN) that was previously aged with a low-level 2 kGy dose of gamma irradiation in order to understand chemical changes caused by irradiation. Both unirradiated PETN and gamma-irradiated PETN were analyzed using ultra high-pressure liquid chromatography coupled to quadrupole time of flight mass spectrometry (UHPLC-QTOF). The resulting data were processed in a non-targeted manner using Fisher's ratio analysis and multivariate curve resolution-alternating least squares (MCR-ALS) to aid in discovery and identification of the chemical changes brought about by irradiation without a priori knowledge. The application of using UHPLC-QTOF in combination with chemometric techniques for the analysis of irradiated samples has not previously been performed. Here, in this work, we show how to use this method to provide chemical information that would otherwise not be discernible, such as the discovery of degradation of the various homologues of PETN. Major differences identified with radiolytic aging of the PETN sample included decomposition products that resulted from the degradation of the trigger linkage – the O–NO 2 bonds – resulting in the formation of alcohol and aldehyde groups. Similar degradation was also observed in the PETN homologues as well as interconversion from one homologue to another.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Major to trace element imaging and analysis of iron age glasses using stage scanning in the analytical dual beam microscope (tandem)

Dark and clear silicate glasses formed during an iron age vitrification event ≈ 1500 years ago at the Broborg hillfort near Uppsala, Sweden have been analyzed using a scanning electron microscope equipped with a micro-X-ray fluorescence (μXRF) spectrometer. Correlated µXRF and electron beam-induced energy dispersive spectrometry (EDS) X-ray maps were collected via stage-scanning at constant velocity. This coupled procedure represents a new approach for the cultural heritage community to conduct analytical studies of archaeometric specimens composed of metal, ceramic, or mixed inorganic/organic materials, where major and trace element compositions are registered in space for areas up to the centimeter-length scale at micrometer-scale resolution. Overview images were used to select areas for EDS beam scan maps correlated with multispectral cathodoluminescence (CL) imaging and co-located quantitative EDS and μXRF point analysis. Fe, Ca, Mg, Ti, P, Mn, Zr, Zn, and Y are enriched in the dark glass, while Si, Al, K, Na, Ba, Sr, Rb, and Ga are enriched in the clear glass. Unmelted material is comprised predominately of quartz (SiO 2 ) along with trace apatite (Ca 5 (PO 4 ) 3 [Cl,OH]) and zircon (ZrSiO 4 ). Multivariate statistical analysis was used to measure the area fractions of high variance components while lower variance components represented phase mixtures. Differences between calculated melt viscosities for the glass compositions are consistent with field and laboratory observations. Coupled large area EDS and μXRF imaging shows significant promise for informed selection of higher spatial resolution and higher sensitivity follow-up studies, e.g., those performed using synchrotron analysis.

36 MATERIALS SCIENCE↗

Importance of standard terminology in surface chemical analysis: ISO 18115-1:2023, general terms and terms used in spectroscopy

The International Standard ISO 18115-1 on terminology in surface chemical analysis has been revised with clarifications, modifications, and deletions to more than 70 terms and with the addition of more than 50 terms in response to trends, issues, and needs identified by the surface analysis community. This revision adds terminology and concepts associated with emerging methods such as atom probe tomography, near ambient pressure XPS, and hard X-ray photoelectron spectroscopy. It includes 25 new and revised terms to ensure that the description of resolution is consistent across all surface analysis methods. The 630 terms in the document cover words or phrases used in describing the samples, instruments, and concepts involved in surface chemical analysis. Here, the terms have been collated into subject specific sections to ensure that related terms can be found easily.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Applying Two-Dimensional Correlation Spectroscopy and Principal Component Analysis to Understand How Temperature Affects the Neptunium(V) Absorption Spectrum

The visible-near infrared (Vis-NIR) electronic absorption spectrum of neptunium(V) (NpO 2 + ) comprises numerous f-f electronic transitions with mostly undocumented temperature dependencies. The effect of temperature on the absorption spectrum of the pentavalent neptunyl dioxocation (NpO 2 + ) is an important factor to consider with spectrophotometric applications but has often been overlooked. Optical Vis-NIR absorption spectra (400–1700 nm) of Np(V) (0.017–0.89 M) in 1 M nitric acid were evaluated with varying temperatures (T = 10–80 °C). The intensity, position, and overall shape of the bands were sensitive to interactions with the solvent and coordination environment. Numerous temperature-induced isosbestic points were identified resulting from dynamic, overlapping peak shifts. Spectral variations were characterized using principal component analysis (PCA) and 2D correlation spectroscopy (COS). 2D-COS revealed that the absorption band near 1095 nm likely consists of two bands centered near 1087 and 1096 nm, which cannot be explained by current computational methods. 2D-COS analysis also provided an unambiguous assignment of unresolved peaks in the visible region for comparison with computational predictions. PCA was used to identify nonlinearity in the spectral response at elevated Np(V) concentrations ≥ 0.5 M. This unique experimental data and interpretation will foster a deeper understanding of the absorption spectra for complex actinyl ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fiber Uncertainty Visualization for Bivariate Data With Parametric and Nonparametric Noise Models

Visualization and analysis of multivariate data and their uncertainty are top research challenges in data visualization. Constructing fiber surfaces is a popular technique for multivariate data visualization that generalizes the idea of level-set visualization for univariate data to multivariate data. Here, in this paper, we present a statistical framework to quantify positional probabilities of fibers extracted from uncertain bivariate fields. Specifically, we extend the state-of-the-art Gaussian models of uncertainty for bivariate data to other parametric distributions (e.g., uniform and Epanechnikov) and more general nonparametric probability distributions (e.g., histograms and kernel density estimation) and derive corresponding spatial probabilities of fibers. In our proposed framework, we leverage Green's theorem for closed-form computation of fiber probabilities when bivariate data are assumed to have independent parametric and nonparametric noise. Additionally, we present a nonparametric approach combined with numerical integration to study the positional probability of fibers when bivariate data are assumed to have correlated noise. For uncertainty analysis, we visualize the derived probability volumes for fibers via volume rendering and extracting level sets based on probability thresholds. We present the utility of our proposed techniques via experiments on synthetic and simulation datasets.

97 MATHEMATICS AND COMPUTING↗

Partial Least Squares, Experimental Design, and Near-Infrared Spectrophotometry for the Remote Quantification of Nitric Acid Concentration and Temperature

Near-infrared spectrophotometry and partial least squares regression (PLSR) were evaluated to create a pleasantly simple yet effective approach for measuring HNO3 concentration with varying temperature levels. A training set, which covered HNO3 concentrations (0.1–8 M) and temperature (10–40 °C), was selected using a D-optimal design to minimize the number of samples required in the calibration set for PLSR analysis. The top D-optimal-selected PLSR models had root mean squared error of prediction values of 1.4% for HNO 3 and 4.0% for temperature. The PLSR models built from spectra collected on static samples were validated against flow tests including HNO 3 concentration and temperature gradients to test abnormal conditions (e.g., bubbles) and the model performance between sample points in the factor space. Based on cross-validation and prediction modeling statistics, the designed near-infrared absorption approach can provide remote, quantitative analysis of HNO 3 concentration and temperature for production-oriented applications in facilities where laser safety challenges would inhibit the implementation of other optical techniques (e.g., Raman spectroscopy) and in which space, time, and/or resources are constrained. The experimental design approach effectively minimized the number of samples in the training set and maintained or improved PLSR model performance, which makes the described chemometric approach more amenable to nuclear field applications.

07 ISOTOPE AND RADIATION SOURCES↗