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At least 541 records · Page 30

BASTet: Shareable and Reproducible Analysis and Visualization of Mass Spectrometry Imaging Data via OpenMSI

Mass spectrometry imaging (MSI) is a transformative imaging method that supports the untargeted, quantitative measurement of the chemical composition and spatial heterogeneity of complex samples with broad applications in life sciences, bioenergy, and health. While MSI data can be routinely collected, its broad application is currently limited by the lack of easily accessible analysis methods that can process data of the size, volume, diversity, and complexity generated by MSI experiments. The development and application of cutting-edge analytical methods is a core driver in MSI research for new scientific discoveries, medical diagnostics, and commercial-innovation. However, the lack of means to share, apply, and reproduce analyses hinders the broad application, validation, and use of novel MSI analysis methods. To address this central challenge, we introduce the Berkeley Analysis and Storage Toolkit (BASTet), a novel framework for shareable and reproducible data analysis that supports standardized data and analysis interfaces, integrated data storage, data provenance, workflow management, and a broad set of integrated tools. Based on BASTet, we describe the extension of the OpenMSI mass spectrometry imaging science gateway to enable web-based sharing, reuse, analysis, and visualization of data analyses and derived data products. Here, we demonstrate the application of BASTet and OpenMSI in practice to identify and compare characteristic substructures in the mouse brain based on their chemical composition measured via MSI.

97 MATHEMATICS AND COMPUTING↗

Results from 2015 and the 2016 upgrade of the CONNIE experiment for detecting coherent neutrino nucleus scattering

The CONNIE Experiment (Coherent Neutrino Nucleus Interaction Experiment) is currently collecting reactor neutrino data to search for the undiscovered standard model process of coherent neutrino-nucleus scattering (CNNS). The detector is composed of a silicon target of thick, fully-depleted, low-noise CCD detectors. Results from data collected in 2015 indicate backgrounds are controlled, and allow an estimate of sensitivity to be presented for a larger scale detector. A 2016 upgrade, adding additional target mass, and reducing readout noise, has been performed, increasing the total yield of signal events by a factor of 30, and already yielding science-quality data. Low-energy nuclear calibrations have been performed, enabling calibration down to the device energy threshold. An estimate of the sensitivity expected for measuring the coherent neutrino process is presented. Future prospects with improved detector energy thresholds are estimated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Oak Ridge National Laboratory FY 2023 Site Sustainability Plan With FY 2022 Performance Data

At the close of each fiscal year, the US Department of Energy (DOE) Sustainability Performance Division (SPD) issues guidance documents and technical resource aids/tools necessary for DOE sites and national laboratories to complete sustainability reporting requirements. SPD is part of the DOE Office of Asset Management. As required by DOE Order 436.1, Departmental Sustainability, “each site will develop and commit to an annual Site Sustainability Plan (SSP) that identifies its respective contribution toward meeting the DOE’s sustainability goals.” SPD collects and compiles information reported by each site to develop an agency-wide Sustainability Report and Implementation Plan, which is used to report DOE sustainability progress to the federal government as required by all major federal agencies. DOE launched a formal Sustainability Office and annual SSP process in 2011. Each year, Oak Ridge National Laboratory (ORNL), in concert with the Office of Science (SC), provides the resources essential to fulfill its commitment to deliver a complete and accurate SSP report and quality performance data for entry into the DOE Sustainability Dashboard as managed by SPD. The performance data entered by each DOE site are then combined to disclose the progress of each DOE Program Office and are further combined to show comprehensive progress for the agency. The Office of Asset Management provides assistance to program offices in sustaining their missions, freeing up resources by reducing waste, avoiding excess expenditure on utilities, maximizing productivity, and improving the efficiency of facilities and processes. By focusing on mission needs, programs and associated DOE sites can help the agency meet its sustainability goals, as outlined in federal statutory and regulatory requirements. In FY 2022, the SSP guidance was updated to capture requirements from Executive Order (EO) 14008, Tackling the Climate Crisis at Home and Abroad, the Energy Act of 2020 (EAct 20), actions outlined in DOE’s Climate Adaptation & Resilience Plan and Sustainability Plan, and EO 14057, Catalyzing Clean Energy Industries and Jobs Through Federal Sustainability. Updates in SSP guidance help to minimize and streamline reporting while simultaneously addressing updated federal requirements. Per DOE, each SSP report should provide an overview of the site’s planned actions, as well as an overview of efforts and accomplishments during the reporting period. SPD collects and compiles information reported by each site to develop DOE’s Annual Sustainability Report, Climate Adaptation & Resilience Plan, and Annual Energy Management Report to Congress. The agency goal has been to lower the reporting burden for sites and increase and improve the consistency of information available to decision makers, allowing them to better identify projects and potential for increased efficiency, as well as to reduce waste, lower emissions, and enhance operational resilience. Sites may elect to produce a more polished publication for their leadership and stakeholders, but this step is no longer required. The ORNL SSP narrative report (this document) and the reporting of DOE SPD Sustainability Dashboard performance data is a collaborative effort of approximately 30 subject matter experts (SMEs) from ORNL facility management and research divisions. Annually, these associates come together to provide a report that can be used by DOE to demonstrate continued agency progress in energy efficiency and sustainable federal operations.

99 GENERAL AND MISCELLANEOUS↗

The CAM assay in the study of the metastatic process

Among the in vivo experimental models, the chick embryo chorioallantoic membrane (CAM) has been routinely used to implant several malignant cell lines or tumor tissues to study their angiogenic and metastatic capability. Since the chick embryo is naturally immunodeficient, the CAM can support the engraftment of tumor cells, and their growth therein can faithfully recapitulate most of the characteristics of the carcinogenic process including: growth, invasion, angiogenesis and colonization of distant tissues. This review article is focused on the discussion of the more recent literature data concerning the use of the CAM to investigate the metastatic process.

60 APPLIED LIFE SCIENCES↗

Linking resource availability to pantropical forest canopy resistance and resilience to cyclone disturbance

Statement of purpose: Tropical cyclones are intensifying and occurring at higher latitudes in recent decades, but the mechanisms underpinning the resistance (ability to withstand disturbance-induced change) and resilience (pace of return to pre-disturbance reference values) of tropical forests to cyclones remains largely unexplored at the pantropical scale. We conducted a meta-analysis to investigate the role of soil resource availability (i.e., total soil phosphorus concentration) in mediating site-level forest canopy resistance and resilience to cyclones pan-tropically. We evaluated cyclone-induced and post-cyclone litterfall mass (g/m2/day), phosphorus (P) and nitrogen (N) fluxes (mg/m2/day), as well as concentrations (mg/g) across 73 case studies in Australia, Guadeloupe, Hawaii, Mexico, Puerto Rico, and Taiwan. The dataset zip file includes three data and two metadata files: - The compiled Litterfall Mass Flux data from tropical forests across the globe prior to and after varying tropical cyclone disturbances are provided in Litterfall_Mass.csv. This data file also includes site location, geographical characteristics, elevation, soil phosphorus concentration, geology, and several variables related to each tropical cyclone disturbance. - The compiled Litterfall Nitrogen and Phosphorus Flux data from tropical forests across the globe prior to and after varying tropical cyclone disturbances are provided in Litterfall_Nutrients.csv. This data file also includes site location, geographical characteristics, elevation, soil phosphorus concentration, geology, and several variables related to each tropical cyclone disturbance. - Tropical cyclone track data compiled from HURDAT2 and IBTrACS databases and used as input in the HURRECON model (https://github.com/hurrecon-model/HurreconR) to generate wind data is provided in hurdat2-1851-2019-052520.txt. - The metadata file (Metadata_Meta-analysis_Litterfall-Mass.pdf) has the complete information on each variable included in the Litterfall_Mass.csv dataset, the data sources, and data processing information. - The metadata file (Metadata_Meta-analysis_Litterfall-Nutrients.pdf) has the complete information on each variable included in the Litterfall_Nutrients.csv dataset, the data sources, and data processing information.

54 ENVIRONMENTAL SCIENCES↗

Plan Position Indicator Hydrometeor Field Statistics (PPIHYD) Evaluation Data Product Version 1.0

The PPIHYD evaluation data product provides distinct hydrometeor field statistics calculated from U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility scanning radar plan position indicator (PPI) scans. These statistics include the equivalent reflectivity factor and Doppler spectral width percentiles, min/max values, and first four moments (mean, standard deviation, skewness, and kurtosis) of distinct hydrometeor features (clustered hydrometeor fields). Statistics also include morphological properties, water content and precipitation rate parameterization-based estimates, and thermodynamic properties interpolated using the Interpolated Sonde value-added product (INTERPSONDE VAP). The data set is organized in tabular form and is accompanied by mask arrays with corresponding indices. This straightforward file structure simplifies scanning radar data processing and renders this data set useful for process understanding and model evaluation studies. This report describes the data set and its processing algorithm and provides some examples.

54 ENVIRONMENTAL SCIENCES↗

The ARM Best Estimate Station-based Surface (ARMBESTNS) Data set

The ARM Best Estimate Station-based Surface (ARMBESTNS) data set merges together key surface measurements from the Southern Great Plains (SGP) sites. It is a twin data product of the ARM Best Estimate 2-dimensional Gridded Surface (ARMBE2DGRID) data set. Unlike the 2DGRID data set, the STNS data are reported at the original site locations and show the original information, except for the interpolation over time. Therefore, users have the flexibility to process the data with the approach more suitable for their applications.

54 ENVIRONMENTAL SCIENCES↗

C-SAPR2 Convective Cell Tracking Database during CACTI

The convective cell tracking database V1 using the ARM CSAPR2 radar data set at the Sierras de Córdoba (COR) AMF site in Argentina consists of individually tracked convective cells during the entire CACTI field campaign from 15 October 2018 to 3 March 2019. The cell tracking database is produced by applying an updated version of the FLEXible object TRaKeR (FLEXTRKR) (Feng et al. 2022) to the Cartesian gridded CSAPR2 PPI data set produced by the Taranis radar processing package (Hardin et al. 2020).

54 ENVIRONMENTAL SCIENCES↗

MPDV Analysis: Inside the Black Box

Presentation describes the complexity of MPDV analysis and available tools and approaches to improve the process, to include combinations of text data, visualizations, and spreadsheets.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Data Exploration Toolkit for serial diffraction experiments

This paper describes a set of tools allowing experimentalists insight into the variation present within large serial data sets. Ultrafast diffraction at X-ray free-electron lasers (XFELs) has the potential to yield new insights into important biological systems that produce radiation-sensitive crystals. An unavoidable feature of the ‘diffraction before destruction’ nature of these experiments is that images are obtained from many distinct crystals and/or different regions of the same crystal. Combined with other sources of XFEL shot-to-shot variation, this introduces significant heterogeneity into the diffraction data, complicating processing and interpretation. To enable researchers to get the most from their collected data, a toolkit is presented that provides insights into the quality of, and the variation present in, serial crystallography data sets. These tools operate on the unmerged, partial intensity integration results from many individual crystals, and can be used on two levels: firstly to guide the experimental strategy during data collection, and secondly to help users make informed choices during data processing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling Water Quality in Watersheds: From Here to the Next Generation

In this synthesis, we assess present research and anticipate future development needs in modeling water quality in watersheds. We first discuss areas of potential improvement in the representation of freshwater systems pertaining to water quality, including representation of environmental interfaces, in-stream water quality and process interactions, soil health and land management, and (peri-)urban areas. In addition, we provide insights into the contemporary challenges in the practices of watershed water quality modeling, including quality control of monitoring data, model parameterization and calibration, uncertainty management, scale mismatches and provisioning of modeling tools. Finally, we make three recommendations to provide a path forward for improving watershed water quality modeling science, infrastructure and practices. These include building stronger collaborations between experimentalists and modelers, bridging gaps between modelers and stakeholders, and cultivating and applying procedural knowledge to better govern and support water quality modeling processes within organizations.

54 ENVIRONMENTAL SCIENCES↗

SU-E-J-128: Two-Stage Atlas Selection in Multi-Atlas-Based Image Segmentation

Purpose: In the new era of big data, multi-atlas-based image segmentation is challenged by heterogeneous atlas quality and high computation burden from extensive atlas collection, demanding efficient identification of the most relevant atlases. This study aims to develop a two-stage atlas selection scheme to achieve computational economy with performance guarantee. Methods: We develop a low-cost fusion set selection scheme by introducing a preliminary selection to trim full atlas collection into an augmented subset, alleviating the need for extensive full-fledged registrations. More specifically, fusion set selection is performed in two successive steps: preliminary selection and refinement. An augmented subset is first roughly selected from the whole atlas collection with a simple registration scheme and the corresponding preliminary relevance metric; the augmented subset is further refined into the desired fusion set size, using full-fledged registration and the associated relevance metric. The main novelty of this work is the introduction of an inference model to relate the preliminary and refined relevance metrics, based on which the augmented subset size is rigorously derived to ensure the desired atlases survive the preliminary selection with high probability. Results: The performance and complexity of the proposed two-stage atlas selection method were assessed using a collection of 30 prostate MR images. It achieved comparable segmentation accuracy as the conventional one-stage method with full-fledged registration, but significantly reduced computation time to 1/3 (from 30.82 to 11.04 min per segmentation). Compared with alternative one-stage cost-saving approach, the proposed scheme yielded superior performance with mean and medium DSC of (0.83, 0.85) compared to (0.74, 0.78). Conclusion: This work has developed a model-guided two-stage atlas selection scheme to achieve significant cost reduction while guaranteeing high segmentation accuracy. The benefit in both complexity and performance is expected to be most pronounced with large-scale heterogeneous data.

60 APPLIED LIFE SCIENCES↗

The medical science DMZ: a network design pattern for data-intensive medical science

Abstract Objective We describe a detailed solution for maintaining high-capacity, data-intensive network flows (eg, 10, 40, 100 Gbps+) in a scientific, medical context while still adhering to security and privacy laws and regulations. Materials and Methods High-end networking, packet-filter firewalls, network intrusion-detection systems. Results We describe a “Medical Science DMZ” concept as an option for secure, high-volume transport of large, sensitive datasets between research institutions over national research networks, and give 3 detailed descriptions of implemented Medical Science DMZs. Discussion The exponentially increasing amounts of “omics” data, high-quality imaging, and other rapidly growing clinical datasets have resulted in the rise of biomedical research “Big Data.” The storage, analysis, and network resources required to process these data and integrate them into patient diagnoses and treatments have grown to scales that strain the capabilities of academic health centers. Some data are not generated locally and cannot be sustained locally, and shared data repositories such as those provided by the National Library of Medicine, the National Cancer Institute, and international partners such as the European Bioinformatics Institute are rapidly growing. The ability to store and compute using these data must therefore be addressed by a combination of local, national, and industry resources that exchange large datasets. Maintaining data-intensive flows that comply with the Health Insurance Portability and Accountability Act (HIPAA) and other regulations presents a new challenge for biomedical research. We describe a strategy that marries performance and security by borrowing from and redefining the concept of a Science DMZ, a framework that is used in physical sciences and engineering research to manage high-capacity data flows. Conclusion By implementing a Medical Science DMZ architecture, biomedical researchers can leverage the scale provided by high-performance computer and cloud storage facilities and national high-speed research networks while preserving privacy and meeting regulatory requirements.

Peisert, Sean↗

Taking a look at the calibration of a CCD detector with a fiber-optic taper

At the Structural Biology Center beamline 19BM, located at the Advanced Photon Source, the operational characteristics of the equipment are routinely checked to ensure they are in proper working order. After performing a partial flat-field calibration for the ADSC Quantum 210r CCD detector, it was confirmed that the detector operates within specifications. However, as a secondary check it was decided to scan a single reflection across one-half of a detector module to validate the accuracy of the calibration. The intensities from this single reflection varied by more than 30% from the module center to the corner of the module. Redistribution of light within bent fibers of the fiber-optic taper was identified to be a source of this variation. As a result, the degree to which the diffraction intensities are corrected to account for characteristics of the fiber-optic tapers depends primarily upon the experimental strategy of data collection, approximations made by the data processing software during scaling, and crystal symmetry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Equipment for subcriticality monitoring by pulse method - 240

At the present time methods and means of determining, evaluating, and monitoring the effective neutron multiplication factor or the subcriticality are becoming very important for validating and monitoring nuclear safety in connection with the accumulation of a large number of spent fuel assemblies and the transition to a more tight mode of their storage arrangement in the spent-fuel pools of NPP. Pulse method is an effective subcriticality monitoring tool for subcritical reactors and spent nuclear fuel storages. This method is based on the use neutron generator, fission chambers and instrumentation for data acquisition and processing. The measurement and control equipment was designed. It allows: neutron pulses generation with specified parameters; neutron flux response monitoring by measuring the count rate at predetermined set of sequential time intervals; data transmitting to the personal computer; data processing and subcriticality calculation; self diagnostics and health monitoring; data recording, archiving and storage. The special device is proposed to check the electronic equipment. This device simulates a signal of a neutron detector counting rate after neutron generator pulses appear. The paper presents hardware structure and composition, specification and software of the control unit, which provides neutron generator operation, data acquisition and processing. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Developing Fluorescence-Based Sensors to Support Rare Earth Element Separation

Rare earth elements (REEs) are essential to most renewable energy technologies. Unfortunately, as we transition to sustainable energy production, the demand for REEs is rapidly growing well beyond current rates of production. As a result, novel means of efficient, scalable, and easily adaptable methods for processing primary and recycle feedstocks are needed. Development and integration of sensors for highly selective in-line monitoring can support more efficient design and testing of such novel separation processes, as well as more cost-effective deployment of those separation flowsheets. Work here will explore the application of fluorescence spectroscopy, a highly sensitive and selective technique, to quantify multiple lanthanides in complex mixtures including known interferents or quenching agents. Results include identification of the optimal excitation wavelength and the limit of detection of various rare earth elements as well as the performance of data-science-based quantification approaches in streams where “unknowns” are present. Overall, the data science tools in conjunction with optical sensor data were able to quantify analytes in the presence of other lanthanides which can be anticipated in the actual industrial stream. Here we include characterization of lanthanides in a microfluidic device similar to those used in new process development. This study demonstrates the capability of utilizing fluorescence spectroscopy to quantify analytes in a complicated solution matrix, suggesting this is a successful approach for in-line monitoring to optimize the separation efficiency in an industrial stream.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The SENSEI Generic In Situ Interface: Tool and Processing Portability at Scale [Book Chapter]

One key challenge when doing in situ processing is the investment required to add code to numerical simulations needed to take advantage of in situ processing. Such instrumentation code is often specialized, and tailored to a specific in situ method or infrastructure. Then, if a simulation wants to use other in situ tools, each of which has its own bespoke API [4], then the simulation code team will quickly become overwhelmed with having a different set of instrumentation APIs, one per in situ tool or method. In an ideal situation, such instrumentation need happen only once, and then the instrumentation API provides access to a large diversity of tools. In this way, a data producer’s instrumentation need not be modified if the user desires to take advantage of a different set of in situ tools. The SENSEI generic in situ interface addresses this challenge, which means that SENSEI-instrumented codes enjoy the benefit of being able to use a diversity of tools at scale, tools that include Libsim, Catalyst, Ascent, as well as user-defined methods written in C++ or Python. SENSEI has been shown to scale to greater than 1M-way concurrency on HPC platforms, and provides support for a rich and diverse collection of common scientific data models. Furthermore, this chapter presents the key design challenges that enable tool and processing portability at scale, some performance analysis, and example science applications of the methods.

Bethel, E. Wes↗