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At least 811 records · Page 45

Complete resolution across the neodymium/samarium isotopic envelope with a liquid sampling‐atmospheric pressure glow discharge — Orbitrap mass spectrometer

Rationale Nd and Sm isotope ratios play an important role in geological dating and as nuclear forensic signatures; however, the overlap of the respective 144, 148, 150 Nd/Sm isobars requires prior separations to be performed before analysis on typical MS platforms. The work presented here overcomes these isobaric interferences using ultrahigh‐mass resolution to alleviate interference without prior chemical separations. Methods A liquid sampling‐atmospheric pressure glow discharge ion source was coupled to a standard, QExactive Focus Orbitrap mass spectrometer, providing a mass resolution of ~80 k. A Spectroswiss FTMS booster X2 data acquisition package was used to collect extended transients, providing much higher mass resolution; ~230 k and ~600 k are employed here for Nd and Sm isotopes. Results While the standard Orbitrap resolution is far greater than typical “atomic” MS platforms, it was insufficient to alleviate all isobars. The use of a resolution of ~230 k resulted in baseline separation across the entire isotopic envelope for both Nd and Sm. Isotope ratios obtained from Nd:Sm mixtures using high‐resolution were equivalent to those found for individual‐element solutions, while isotope ratios obtained at a resolution of ~80 k (standard for the OEM data system) showed large deviations. Conclusions Use of ultrahigh‐resolution is an attractive alternative to extensive chemical separations to alleviate severe isobaric interferences. Sufficient mass resolution greatly reduces/eliminates the need for sample manipulations (separations) before analysis while reducing costs and total analysis times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Joint US-Japan Observations with the Infrared Space Observatory (ISO): Deep Surveys and Observations of High-Z Objects

Several important milestones were passed during the past year of our ISO observing program: (1) Our first ISO data were successfully obtained. ISOCAM data were taken for our primary deep field target in the 'Lockman Hole'. Thirteen hours of integration (taken over 4 contiguous orbits) were obtained in the LW2 filter of a 3 ft x 3 ft region centered on the position of minimum HI column density in the Lockman Hole. The data were obtained in microscanning mode. This is the deepest integration attempted to date (by almost a factor of 4 in time) with ISOCAM. (2) The deep survey data obtained for the Lockman Hole were received by the Japanese P.I. (Yoshi Taniguchi) in early December, 1996 (following release of the improved pipeline formatted data from Vilspa), and a copy was forwarded to Hawaii shortly thereafter. These data were processed independently by the Japan and Hawaii groups during the latter part of December 1996, and early January, 1997. The Hawaii group made use of the U.S. ISO data center at IPAC/Caltech in Pasadena to carry out their data reduction, while the Japanese group used a copy of the ISOCAM data analysis package made available to them through an agreement with the head of the ISOCAM team, Catherine Cesarsky. (3) Results of our LW2 Deep Survey in the Lockman Hole were first reported at the ISO Workshop "Taking ISO to the Limits: Exploring the Faintest Sources in the Infrared" held at the ISO Science Operations Center in Villafranca, Spain (VILSPA) on 3-4 February, 1997. Yoshi Taniguchi gave an invited presentation summarizing the results of the U.S.-Japan team, and Dave Sanders gave an invited talk summarizing the results of the Workshop at the conclusion of the two day meeting. The text of the talks by Taniguchi and Sanders are included in the printed Workshop Proceedings, and are published in full on the Web. By several independent accounts, the U.S.-Japan Deep Survey results were one of the highlights of the Workshop; these data showed conclusively that the ISOCAM S/N continues to decrease as the square root of time for periods as long as 13 hours.

Sanders, David B.↗

Multivariate statistical analysis software technologies for astrophysical research involving large data bases

We developed a package to process and analyze the data from the digital version of the Second Palomar Sky Survey. This system, called SKICAT, incorporates the latest in machine learning and expert systems software technology, in order to classify the detected objects objectively and uniformly, and facilitate handling of the enormous data sets from digital sky surveys and other sources. The system provides a powerful, integrated environment for the manipulation and scientific investigation of catalogs from virtually any source. It serves three principal functions: image catalog construction, catalog management, and catalog analysis. Through use of the GID3* Decision Tree artificial induction software, SKICAT automates the process of classifying objects within CCD and digitized plate images. To exploit these catalogs, the system also provides tools to merge them into a large, complete database which may be easily queried and modified when new data or better methods of calibrating or classifying become available. The most innovative feature of SKICAT is the facility it provides to experiment with and apply the latest in machine learning technology to the tasks of catalog construction and analysis. SKICAT provides a unique environment for implementing these tools for any number of future scientific purposes. Initial scientific verification and performance tests have been made using galaxy counts and measurements of galaxy clustering from small subsets of the survey data, and a search for very high redshift quasars. All of the tests were successful, and produced new and interesting scientific results. Attachments to this report give detailed accounts of the technical aspects for multivariate statistical analysis of small and moderate-size data sets, called STATPROG. The package was tested extensively on a number of real scientific applications, and has produced real, published results.

Djorgovski, S. George↗

Multivariate Statistical Analysis Software Technologies for Astrophysical Research Involving Large Data Bases

We developed a package to process and analyze the data from the digital version of the Second Palomar Sky Survey. This system, called SKICAT, incorporates the latest in machine learning and expert systems software technology, in order to classify the detected objects objectively and uniformly, and facilitate handling of the enormous data sets from digital sky surveys and other sources. The system provides a powerful, integrated environment for the manipulation and scientific investigation of catalogs from virtually any source. It serves three principal functions: image catalog construction, catalog management, and catalog analysis. Through use of the GID3* Decision Tree artificial induction software, SKICAT automates the process of classifying objects within CCD and digitized plate images. To exploit these catalogs, the system also provides tools to merge them into a large, complex database which may be easily queried and modified when new data or better methods of calibrating or classifying become available. The most innovative feature of SKICAT is the facility it provides to experiment with and apply the latest in machine learning technology to the tasks of catalog construction and analysis. SKICAT provides a unique environment for implementing these tools for any number of future scientific purposes. Initial scientific verification and performance tests have been made using galaxy counts and measurements of galaxy clustering from small subsets of the survey data, and a search for very high redshift quasars. All of the tests were successful and produced new and interesting scientific results. Attachments to this report give detailed accounts of the technical aspects of the SKICAT system, and of some of the scientific results achieved to date. We also developed a user-friendly package for multivariate statistical analysis of small and moderate-size data sets, called STATPROG. The package was tested extensively on a number of real scientific applications and has produced real, published results.

Djorgovski, S. G.↗

Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors of the atomic environment, MALA models efficiently predict key electronic observables, including local density of states, electronic density, density of states, and total energy. The package integrates data sampling, model training and scalable inference into a unified library, while ensuring compatibility with standard DFT and molecular dynamics codes. We demonstrate MALA's capabilities with examples including boron clusters, aluminum across its solid-liquid phase boundary, and predicting the electronic structure of a stacking fault in a large beryllium slab. Scaling analyses reveal MALA's computational efficiency and identify bottlenecks for future optimization. With its ability to model electronic structures at scales far beyond standard DFT, MALA is well suited for modeling complex material systems, making it a versatile tool for advanced materials research.

Density functional theory↗

Radiological Anomaly Detection And Identification (RADAI) v1.0

The Radiological Anomaly Detection and Identification (RADAI) software package is a python library for implementing, training, and storing algorithms that detect and identify anomalies in gamma-ray spectra. The library defines a general framework for implementing detection (binary) and identification (classification) algorithms, objects to encapsulate the results of analyses, a variety of temporal filtering tools that can be used in constructing algorithms, and conceptual design that allows easy reading and writing of algorithms (and their time dependent state). In addition to this framework, the library includes implementations of a variety of algorithms from the scientific literature including: gross-counts k-sigma, SPRT, N-SCRAD, Region of Interest, and Censored Energy Window. The implementation of these algorithms within the RADAI package was done to facilitate user-initiated training and configuration to by applied to different gamma-ray detector types. Finally, benchmarked and synthetic datasets will be made available for standardized algorithm characterization with corresponding utilities in the RADAI package for data access and processing.

Joshi, Tenzing↗

MatLab Package for Whispering Gallery Mode Data

Dye-doped whispering gallery mode resonator (WGMR) microspheres yield highly structured emission spectra that are extremely sensitive to their environment and are of intense interest for use in a variety of sensing applications. Efforts to leverage the unique sensitivities of WGMRs have relied on stringent experimental requirements to correlate specific spectral shifts/changes to an analyte/stimulus such as 1) precise positional knowledge, 2) reference spectra for each microsphere, and 3) high mechanical stability. Consequently, these can hinder adequate mixing or incorporation of analytes and creates challenges for remote sensing. The MATLAB codes provided here are to be used in conjunction with a continuous flow technique for measuring WGM spectra of dye-doped microspheres suspended in solution. One MATLAB script, smooths the data, automatically baseline corrects it to isolate the whispering gallery modes (WGM) from the unwanted bulk emission, and assesses the similarity of each spectrum to aid in selecting a set of unique WGM spectra for further analysis. The next script is designed to analyze WGM spectra to determine the size of the resonator and the refractive index (RI) of its local environment without a priori knowledge of the individual microsphere. The final script allows the user to cluster spheres based on the product of their RI and radius and the contrast ratio of the RI of the sphere material and that of its environment by using a shared nearest neighbor spectral clustering algorithm.

Lilley, Laura↗

C3PU:Real-Time Predictive Charge Control Software for Battery Management Systems (Code for Charge Control and Predictive Unit) [SWR-21-48]

C3PU sets up a model predictive control formulation for the optimal charging control of battery packs and can be deployed for real-time operation on an embedded microprocessor. C3PU uses electrochemical and thermal models of battery packs to predict the charging trajectories of the battery pack over a time horizon under different operating conditions. It then selects the optimal charging trajectory such that a pre-defined objective is minimized, which in the present state of the code is to minimize the charging duration of the battery pack. The optimal charging trajectory is obtained by solving an underlying mathematical problem. However, C3PU is flexible to incorporate other charging objectives. The underlying battery models can be swapped as well, as long as they follow certain mathematical properties. Mathematically, optimal control problems (in this case, optimally controlling the charging current of the battery pack) are computationally expensive. C3PU implements advanced numerical techniques, namely pseudo-spectral optimization, to reduce the computational burden of the underlying problem to solve. This allows for the problem to be solved in real-time in an embedded system. Once the optimal charging trajectory is computed over a time horizon, C3PU can package such data and send it out via appropriate communication protocols.

Mishra, Partha↗

Collaboration 51 Correlation Function Analysis Suite (c51_corr_analysis) v0.1.0

This is a data analysis package designed for analyzing correlation functions generated with lattice QCD calculations. The purpose is to make a centralized software suite for use by all members of my collaboration, so that various members can spend less time developing their own analysis codes, and more time extracting the interesting physics from our calculations. There are also 3 independent collaborations that have expressed interest in using this code, so there is some expectation it will be used in the broader international lattice QCD community.

Walker-Loud, Andre↗

Dataset for 'Ombadi, M. & Varadharajan, C. (2022). Urbanization and aridity mediate distinct salinity response to floods in rivers and streams across the Contiguous United States, Water Research'

This package contains data sets and code used to obtain the results in Ombadi, M., & Varadharajan, C. (2022). Urbanization and aridity mediate distinct salinity response to floods in rivers and streams across the Contiguous United States. Water Research, 118664. The folder "data" contains 259 .csv files, each of which has daily time series of concurrent streamflow (Q) and specific conductance (SC) for each of the sites used in this study originally downloaded from the USGS National Water Information System (NWIS; USGS, 2016). The number of data points in each of the files is at least 3650 (i.e. 10 years of daily measurements). The folder "RF_single_data" contains 259 .csv files, each of which include data used to train and test the Random Forest models at individual sites for predicting SC during days of floods. The folder "RF_regional_data" contains 3 .csv files, each of which include scaled data compiled from all sites within each climate zone (arid, temperate and wet). "metadata.csv" contains the physical properties of the 259 catchments corresponding to the sites used in this study; this data was extracted from GAGES-II dataset (Falcone et al., 2010). "RF_implementation.ipynb" is a Jupyter notebook with the code needed to implement the analysis using Random Forest models either for individual sites or for the regional models (for each climate zone). The code utilizes the data in the two folders: "RF_single_data" and "RF_regional_data" and the metadata.csv file.

54 ENVIRONMENTAL SCIENCES↗

PNNL Soil Microbiome SFA

PNNL's Soil Microbiome Science Focus Area (SFA) is focused on understanding the basic biology underpinning how interactions among various soil microbial community members, across trophic levels, lead to the emergence of community functions. Moisture, in particular, drives microbial interactions and influences everything from cell function to substrate fate within soils. The group predicts this results in repeatable, predictable phenotypes. The sum of these phenotypes comprises the “soil metaphenome”. Understanding how the soil metaphenome shifts in response to moisture will provide a basis for modeling and predicting these shifts in reaction network responses. PNNL’s Soil Microbiome SFA project repository on DataHub allows for exploring and downloading integrated experimental omics data, experimental metadata, pre- and post-processed data files, and other associated materials directly related to experimental project publication data. Visit the PNNL Soil Microbiome Science Focus Area Program homepage for more information.

54 ENVIRONMENTAL SCIENCES↗

The Third Data Release of the KODIAQ Survey

We present and make publicly available the third data release (DR3) of the Keck Observatory Database of Ionized Absorption toward Quasars (KODIAQ) survey. KODIAQ DR3 consists of a fully reduced sample of 727 quasars at 0.1 < z {sub em} < 6.4 observed with the Echellette Sepctrograph and Imager at moderate resolution (4000 ≤ R ≤ 10,000). DR3 contains 872 spectra available in flux calibrated form, representing a sum total exposure time of ∼2.8 megaseconds. These coadded spectra arise from a total of 2753 individual exposures of quasars taken from the Keck Observatory Archive (KOA) in raw form and uniformly processed using a data reduction package made available through the XIDL distribution. DR3 is publicly available to the community, housed as a higher level science product at the KOA and in the igmspec database.

74 ATOMIC AND MOLECULAR PHYSICS↗

Subsystem design package for Mod 2 site data acquisition system: Solar heating and cooling

The Mod II Site Data Acquisition Subsystem (SDAS) is designed to collect data from sensors located on residential or commercial buildings using a solar heating and/or cooling system. The SDAS takes the data obtained from sensors located on the solar heating and/or cooling system, processes the data into a suitable format, stores the data for a period of time, and provides the capability for both telephone retrieval by the Central Data Processing System (CDPS) and manual retrieval of the data for transfer to the central site. The unit is designed so it will not degrade the operation of the solar heating/cooling system which it is monitoring.

Source record↗

An operations manual for the Spinning Mode Synthesizer in the Langley Aircraft Noise Reduction Laboratory

The need for a dependable and controllable noise source and the consequent development of the Spinning Mode Synthesizer (SMS) is discussed. Configuration of the SMS incorporated into the flow duct facility is reported. Turbofan noise is composed of a series of fundamental acoustical modes, which are produced by acoustic drivers equispaced circumferentially around the flow duct. Pressure field is compared to an ideal result in an optimization algorithm, adjusting driver settings until system error is minimized. The following items are included: operating instructions, a detailed description of the system, and a user's guide to data acquisition packages available.

Palumbo, D. L.↗