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GOOML Big Kahuna Forecast Modeling and Genetic Optimization Files

This submission includes example files associated with the Geothermal Operational Optimization using Machine Learning (GOOML) Big Kahuna fictional power plant, which uses synthetic data to model a fictional power plant. A forecast was produced using the GOOML data model framework and fictional input data, and a genetic optimization is included which determines optimal flash plant parameters. The inputs and outputs associated with the forecast and genetic optimization are included. The input and output files consist of data, configuration files, and plots. A link to the Physics-Guided Neural Networks (phygnn) GitHub repository is also included, which augments a traditional neural network loss function with a generic loss term that can be used to guide the neural network to learn physical or theoretical constraints. phygnn is used by the GOOML framework to help integrate its machine learning models into the relevant physics and engineering applications. Note that the data included in this submission are intended to provide a demonstration of GOOML's capabilities. Additional files that have not been released to the public are needed for users to run these models and reproduce these results. Units can be found in the readme data resource.

15 GEOTHERMAL ENERGY↗

Trace: a high-throughput tomographic reconstruction engine for large-scale datasets

Abstract Background Modern synchrotron light sources and detectors produce data at such scale and complexity that large-scale computation is required to unleash their full power. One of the widely used imaging techniques that generates data at tens of gigabytes per second is computed tomography (CT). Although CT experiments result in rapid data generation, the analysis and reconstruction of the collected data may require hours or even days of computation time with a medium-sized workstation, which hinders the scientific progress that relies on the results of analysis. Methods We present Trace, a data-intensive computing engine that we have developed to enable high-performance implementation of iterative tomographic reconstruction algorithms for parallel computers. Trace provides fine-grained reconstruction of tomography datasets using both (thread-level) shared memory and (process-level) distributed memory parallelization. Trace utilizes a special data structure called replicated reconstruction object to maximize application performance. We also present the optimizations that we apply to the replicated reconstruction objects and evaluate them using tomography datasets collected at the Advanced Photon Source. Results Our experimental evaluations show that our optimizations and parallelization techniques can provide 158× speedup using 32 compute nodes (384 cores) over a single-core configuration and decrease the end-to-end processing time of a large sinogram (with 4501 × 1 × 22,400 dimensions) from 12.5 h to <5 min per iteration. Conclusion The proposed tomographic reconstruction engine can efficiently process large-scale tomographic data using many compute nodes and minimize reconstruction times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Generation and representation of synthetic smart meter data

Advanced energy algorithms running at big-data scale will be necessary to identify, realize, and verify energy savings to meet government and utility goals of building energy efficiency. Any algorithm must be well characterized and validated before it is trusted to run at these scales. Smart meter data from real buildings will ultimately be required for the development, testing, and validation of these energy algorithms and processes. However, for initial development and testing, smart meter data are difficult to work with due to privacy restrictions, noise from unknown sources, data accessibility, and other concerns which can complicate algorithm development and validation. This paper describes a new methodology to generate synthetic smart meter data of electricity use in buildings using detailed building energy modeling, which aims to capture the variability and stochastics of real energy use in buildings. The methodology can create datasets tailored to represent specific scenarios with known truth and controllable amounts of synthetic noise. Knowledge of ground truth also allows the development and validation of enhanced processes which leverage building metadata, such as building type or size (floor area), in addition to smart meter data. The methodology described in this paper includes the key influencing factors of real-world building energy use including weather data, occupant-driven loads, building operation and maintenance practices, and special events. Data formats to support workflows leveraging both synthetic meter data and associated metadata are proposed and discussed. Finally, example use cases of the synthetic meter data are described to illustrate potential applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

A Dirichlet process mixture model for automatic {sup 18}F-FDG PET image segmentation: Validation study on phantoms and on lung and esophageal lesions

Purpose: The aim of this study was to implement a Dirichlet process mixture (DPM) model for automatic tumor edge identification on {sup 18}F-fluorodeoxyglucose positron emission tomography ({sup 18}F-FDG PET) images by optimizing the parameters on which the algorithm depends, to validate it experimentally, and to test its robustness. Methods: The DPM model belongs to the class of the Bayesian nonparametric models and uses the Dirichlet process prior for flexible nonparametric mixture modeling, without any preliminary choice of the number of mixture components. The DPM algorithm implemented in the statistical software package R was used in this work. The contouring accuracy was evaluated on several image data sets: on an IEC phantom (spherical inserts with diameter in the range 10–37 mm) acquired by a Philips Gemini Big Bore PET-CT scanner, using 9 different target-to-background ratios (TBRs) from 2.5 to 70; on a digital phantom simulating spherical/uniform lesions and tumors, irregular in shape and activity; and on 20 clinical cases (10 lung and 10 esophageal cancer patients). The influence of the DPM parameters on contour generation was studied in two steps. In the first one, only the IEC spheres having diameters of 22 and 37 mm and a sphere of the digital phantom (41.6 mm diameter) were studied by varying the main parameters until the diameter of the spheres was obtained within 0.2% of the true value. In the second step, the results obtained for this training set were applied to the entire data set to determine DPM based volumes of all available lesions. These volumes were compared to those obtained by applying already known algorithms (Gaussian mixture model and gradient-based) and to true values, when available. Results: Only one parameter was found able to significantly influence segmentation accuracy (ANOVA test). This parameter was linearly connected to the uptake variance of the tested region of interest (ROI). In the first step of the study, a calibration curve was determined to automatically generate the optimal parameter from the variance of the ROI. This “calibration curve” was then applied to contour the whole data set. The accuracy (mean discrepancy between DPM model-based contours and reference contours) of volume estimation was below (1 ± 7)% on the whole data set (1 SD). The overlap between true and automatically segmented contours, measured by the Dice similarity coefficient, was 0.93 with a SD of 0.03. Conclusions: The proposed DPM model was able to accurately reproduce known volumes of FDG concentration, with high overlap between segmented and true volumes. For all the analyzed inserts of the IEC phantom, the algorithm proved to be robust to variations in radius and in TBR. The main advantage of this algorithm was that no setting of DPM parameters was required in advance, since the proper setting of the only parameter that could significantly influence the segmentation results was automatically related to the uptake variance of the chosen ROI. Furthermore, the algorithm did not need any preliminary choice of the optimum number of classes to describe the ROIs within PET images and no assumption about the shape of the lesion and the uptake heterogeneity of the tracer was required.

60 APPLIED LIFE SCIENCES↗

The Genome Portal of the Department of Energy Joint Genome Institute

The JGI Genome Portal (http://genome.jgi.doe.gov) provides unified access to all JGI genomic databases and analytical tools. A user can search, download and explore multiple data sets available for all DOE JGI sequencing projects including their status, assemblies and annotations of sequenced genomes. Genome Portal in the past 2 years was significantly updated, with a specific emphasis on efficient handling of the rapidly growing amount of diverse genomic data accumulated in JGI. A critical aspect of handling big data in genomics is the development of visualization and analysis tools that allow scientists to derive meaning from what are otherwise terrabases of inert sequence. An interactive visualization tool developed in the group allows us to explore contigs resulting from a single metagenome assembly. Implemented with modern web technologies that take advantage of the power of the computer's graphical processing unit (gpu), the tool allows the user to easily navigate over a 100,000 data points in multiple dimensions, among many biologically meaningful parameters of a dataset such as relative abundance, contig length, and G+C content.

59 BASIC BIOLOGICAL SCIENCES↗

Integration Of PanDA Workload Management System With Supercomputers for ATLAS and Data Intensive Science

The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 150 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. While PanDA currently uses more than 250,000 cores with a peak performance of 0.3 petaFLOPS, LHC data taking runs require more resources than Grid computing can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, Europe and Russia (in particular with Titan supercomputer at Oak Ridge Leadership Computing Facility (OLCF), MIRA supercomputer at Argonne Leadership Computing Facilities (ALCF), Supercomputer at the National Research Center Kurchatov Institute , IT4 in Ostrava and others). Current approach utilizes modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single threaded workloads in parallel on LCFs multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms for ALICE and ATLAS experiments and it is in full production for the ATLAS experiment since September 2015. We will present our current accomplishments with running PanDA WMS at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.

Data-intensive science↗

Los Alamos on Radio Café: Ludmil Alexandrov

In a creative breakthrough in cancer research, Ludmil Alexandrov, the J. Robert Oppenheimer Distinguished Postdoctoral Fellow at Los Alamos National Laboratory, combines Big Data, supercomputing and machine-learning to identify the telltale mutations of cancer. Knowing these mutational signatures can help researchers develop new methods of prevention.

59 BASIC BIOLOGICAL SCIENCES↗

Unleashing the Power of Industrial Big Data through Scalable Manual Labeling

Big Data plays a central role in the remarkable results achieved by Machine Learning (ML) and especially Deep Learning (DL) in the recent years. However, the difficulty in obtaining a reasonable amount of labeled samples limits ML/DL application in various domains, including industrial equipment and system monitoring. In this paper the need for methods that turn manual labeling into a scalable process is highlighted. A real world problem is analyzed for which weak supervision methods, successfully employed in other domains, did not produce acceptable results. An alternative approach based on clustering ensembles is described and tested, achieving good performance.

Paes Leao, Bruno↗

Facilitating better and faster simulations of aerosol-cloud interactions in Earth system models

Focal Area(s): 1. Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising a hierarchy of models. 2. Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: One major challenge that Earth system models (ESMs) face in providing credible prediction of the Earth system and its water cycle characteristics (e.g., mean state, variability, and extreme events) is to accurately simulate aerosol-cloud interactions (ACI). The physical, chemical, and dynamical processes affecting ACI are extremely complex and they range from nanoscale to planetary scale. In each model development cycle, scientists spend significant efforts investigating model deficiencies and uncertainties associated with aerosols (e.g., emissions, chemical processes, aerosol microphysics, and transport) and clouds (e.g., macrophysics, microphysics, turbulence, and large-scale circulation) in order to develop improved treatments. However, despite decades of active research, ACI is still a major source of uncertainty in climate projections, even though great progress has been made. Specific scientific challenges include: (i) Parameterizations are developed based on limited data; (ii) The complexity of a parameterization required for accurate predictions is not understood; (iii) Incomplete and unknown physics leads to errors in the fully coupled Earth system; and (iv) Complex physics is computationally too expensive to employ in ESMs.

54 ENVIRONMENTAL SCIENCES↗

mdtmFTP and its evaluation on ESNET SDN testbed

In this paper, to address the high-performance challenges of data transfer in the big data era, we are developing and implementing mdtmFTP: a high-performance data transfer tool for big data. mdtmFTP has four salient features. First, it adopts an I/O centric architecture to execute data transfer tasks. Second, it more efficiently utilizes the underlying multicore platform through optimized thread scheduling. Third, it implements a large virtual file mechanism to address the lots-of-small-files (LOSF) problem. In conclusion, mdtmFTP integrates multiple optimization mechanisms, including–zero copy, asynchronous I/O, pipelining, batch processing, and pre-allocated buffer pools–to enhance performance. mdtmFTP has been extensively tested and evaluated within the ESNET 100G testbed. Evaluations show that mdtmFTP can achieve higher performance than existing data transfer tools, such as GridFTP, FDT, and BBCP.

97 MATHEMATICS AND COMPUTING↗

Condition Monitoring of Wind Turbine Planetary Gearboxes Under Different Operating Conditions

Digitally enhanced services for wind power could reduce Operations and Maintenance (O&M) costs as well as the Levelised Cost Of Energy (LCOE). Therefore, there is a continuous need for advanced monitoring techniques which can exploit the opportunities of Internet of Things (IoT) and Big Data Analytics, revolutionizing the future of the energy sector. The heart of wind turbines is a rather complex epicyclic gearbox. Among others, extremely critical gearbox components which are often responsible for machinery stops are the rolling element bearings. The vibration signatures of bearings are rather weak compared to other components, such as gears, and as a result an extended number of signal processing techniques and tools have been proposed during the last decades, focusing towards accurate, early, and on time bearing fault detection with limited false alarms and missed detections. Envelope Analysis is one of the most important methodologies, where an envelope of the vibration signal is estimated usually after filtering around a frequency band excited by impacts due to the bearing faults. Different tools, such as Kurtogram, have been proposed in order to accurately select the optimum filter parameters (center frequency and bandwidth). Cyclic Spectral Correlation and Cyclic Spectral Coherence, based on Cyclostationary Analysis, have been proved as very powerful tools for condition monitoring. The monitoring techniques seem to have reached a mature level in case a machinery operates under steady speed and load. On the other hand, in case the operating conditions change, it is still unclear whether the change of the monitoring indicators is due to the change of the health of the machinery or due to the change of the operating parameters. Recently, the authors have proposed a new tool called IESFOgram, which is based on Cyclic Spectral Coherence and can automatically select the filtering band. Furthermore, the Cyclic Spectral Coherence is integrated along the selected frequency band leading to an Improved Envelope Spectrum. In this paper, the performance of the tool is evaluated and further extended on cases operating under different speeds and different loads. The effectiveness of the methodology is tested and validated on the National Renewable Energy Laboratory (NREL) wind turbine gearbox vibration condition monitoring benchmarking data set which includes various faults with different levels of diagnostic complexity as well as various speed and load operating conditions.

17 WIND ENERGY↗

INTEGRATION OF PANDA WORKLOAD MANAGEMENT SYSTEM WITH SUPERCOMPUTERS

Abstract The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the funda- mental nature of matter and the basic forces that shape our universe, and were recently credited for the dis- covery of a Higgs boson. ATLAS, one of the largest collaborations ever assembled in the sciences, is at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, the ATLAS experiment is relying on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System for managing the workflow for all data processing on over 140 data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data cen- ters are physically scattered all over the world. While PanDA currently uses more than 250000 cores with a peak performance of 0.3+ petaFLOPS, next LHC data taking runs will require more resources than Grid computing can possibly provide. To alleviate these challenges, LHC experiments are engaged in an ambitious program to expand the current computing model to include additional resources such as the opportunistic use of supercomputers. We will describe a project aimed at integration of PanDA WMS with supercomputers in United States, Europe and Russia (in particular with Titan supercomputer at Oak Ridge Leadership Com- puting Facility (OLCF), Supercomputer at the National Research Center Kurchatov Institute , IT4 in Ostrava, and others). The current approach utilizes a modified PanDA pilot framework for job submission to the supercomputers batch queues and local data management, with light-weight MPI wrappers to run single- threaded workloads in parallel on Titan s multi-core worker nodes. This implementation was tested with a variety of Monte-Carlo workloads on several supercomputing platforms. We will present our current accom- plishments in running PanDA WMS at supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facility s infrastructure for High Energy and Nuclear Physics, as well as other data-intensive science applications, such as bioinformatics and astro-particle physics.

De, K↗

Release of ENDF81SaB: ENDF/B-VIII.1-Based ACE Data Files for Thermal Scattering

On August 30, 2024, the National Nuclear Data Center (NNDC) released the ENDF/B-VIII.1 nuclear data library. The library was released in the standard Evaluated Nuclear Data File (ENDF) format. These files can be accessed on the NNDC's website (www.nndc.bnl.gov). The files provided in the thermal neutron scattering sublibrary were processed into A Compact ENDF (ACE)-formatted files, verified, and validated by the XCP-5 Nuclear Data Team, resulting in the ENDF81SaB application library. This report details the processing of these files and the quality assurance approach taken. This is not intended to be a full validation effort; rather, this library is intended to simply reproduce the released files for further validation testing by the community. The validation basis and details of the evaluations are documented in the forthcoming ``Big Paper''.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Synthesis and structure of high-quality films of copper polyphthalocyanine – 2D conductive polymer

Graphical abstract: - Highlights: • 2D polymers show a big promise for science and technology. • We develop a new procedure for the direct synthesis of copper polyphthalocyanine. • We obtain reliable experimental data on the CuPPC structure. • With the support of quantum chemical calculations we describe electronic structure of CuPPC. - Abstract: Copper polyphthalocyanine (CuPPC), a 2D conjugated polymer, is a promising material for electronics and photovoltaics, but its applications were hindered by a poor processability. We propose an experimental approach, by which thin films of CuPPC, can be directly synthesized in a chemical vapor deposition (CVD) set-up at mild temperature (420 °C). High polymerization degree and high crystallinity of the films were confirmed by TEM, FTIR and UV–vis studies. From XRD and TEM electron diffraction, we conclude that the polymer has AA layer stacking with the inter-layer distance of 0.32 nm. The assignment of X-ray and TEM diffraction patterns was based on quantum-chemical calculations. Based on the latter, we also discuss electronic structure and conclude that CuPPC is rather a semi-metal than semi-conductor.

36 MATERIALS SCIENCE↗

WE-AB-207B-07: Dose Cloud: Generating “Big Data” for Radiation Therapy Treatment Plan Optimization Research

Purpose: To provide a tool to generate large sets of realistic virtual patient geometries and beamlet doses for treatment optimization research. This tool enables countless studies exploring the fundamental interplay between patient geometry, objective functions, weight selections, and achievable dose distributions for various algorithms and modalities. Methods: Generating realistic virtual patient geometries requires a small set of real patient data. We developed a normalized patient shape model (PSM) which captures organ and target contours in a correspondence-preserving manner. Using PSM-processed data, we perform principal component analysis (PCA) to extract major modes of variation from the population. These PCA modes can be shared without exposing patient information. The modes are re-combined with different weights to produce sets of realistic virtual patient contours. Because virtual patients lack imaging information, we developed a shape-based dose calculation (SBD) relying on the assumption that the region inside the body contour is water. SBD utilizes a 2D fluence-convolved scatter kernel, derived from Monte Carlo simulations, and can compute both full dose for a given set of fluence maps, or produce a dose matrix (dose per fluence pixel) for many modalities. Combining the shape model with SBD provides the data needed for treatment plan optimization research. Results: We used PSM to capture organ and target contours for 96 prostate cases, extracted the first 20 PCA modes, and generated 2048 virtual patient shapes by randomly sampling mode scores. Nearly half of the shapes were thrown out for failing anatomical checks, the remaining 1124 were used in computing dose matrices via SBD and a standard 7-beam protocol. As a proof of concept, and to generate data for later study, we performed fluence map optimization emphasizing PTV coverage. Conclusions: We successfully developed and tested a tool for creating customizable sets of virtual patients suitable for large-scale radiation therapy optimization research.

60 APPLIED LIFE SCIENCES↗

Experimentally Constrained (\(n,\gamma \)) Reaction Rates Relevant to r- and i-Process Nucleosynthesis

The element distribution that we observe in the Universe today, tells a fascinating story of nucleosynthesis events that have taken place throughout the 13.7-billion-years-long history starting with the Big Bang. It is known for a long time that radiative neutron-capture reactions play a major role in synthesizing elements heavier than iron. However, many questions remain when it comes to our understanding of neutron-capture processes in extreme stellar environments. In particular, the intermediate and rapid neutron-capture processes are very challenging to describe, as there exist little or no data on the much-needed neutron-capture rates. In this work we discuss possibilities to obtain indirect, experimental constrains on these rates by means of the Oslo and the β-Oslo methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

THE NEW ONLINE METADATA EDITOR FOR GENERATING STRUCTURED METADATA

Nobody is better suited to “describe” data than the scientist who created it. This “description” about a data is called Metadata. In general terms, Metadata represents the who, what, when, where, why and how of the dataset [1]. eXtensible Markup Language (XML) is the preferred output format for metadata, as it makes it portable and, more importantly, suitable for system discoverability. The newly developed ORNL Metadata Editor (OME) is a Web-based tool that allows users to create and maintain XML files containing key information, or metadata, about the research. Metadata include information about the specific projects, parameters, time periods, and locations associated with the data. Such information helps put the research findings in context. In addition, the metadata produced using OME will allow other researchers to find these data via Metadata clearinghouses like Mercury [2][4]. OME is part of ORNL’s Mercury software fleet [2][3]. It was jointly developed to support projects funded by the United States Geological Survey (USGS), U.S. Department of Energy (DOE), National Aeronautics and Space Administration (NASA) and National Oceanic and Atmospheric Administration (NOAA). OME’s architecture provides a customizable interface to support project-specific requirements. Using this new architecture, the ORNL team developed OME instances for USGS’s Core Science Analytics, Synthesis, and Libraries (CSAS&L), DOE’s Next Generation Ecosystem Experiments (NGEE) and Atmospheric Radiation Measurement (ARM) Program, and the international Surface Ocean Carbon Dioxide ATlas (SOCAT).Researchers simply use the ORNL Metadata Editor to enter relevant metadata into a Web-based form. From the information on the form, the Metadata Editor can create an XML file on the server that the editor is installed or to the user’s personal computer. Researchers can also use the ORNL Metadata Editor to modify existing XML metadata files.As an example, an NGEE Arctic scientist use OME to register their datasets to the NGEE data archive and allows the NGEE archive to publish these datasets via a data search portal (http://ngee.ornl.gov/data). These highly descriptive metadata created using OME allows the Archive to enable advanced data search options using keyword, geo-spatial, temporal and ontology filters. Similarly, ARM OME allows scientists or principal investigators (PIs) to submit their data products to the ARM data archive.How would OME help Big Data Centers like the Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC)?The ORNL DAAC is one of NASA’s Earth Observing System Data and Information System (EOSDIS) data centers managed by the Earth Science Data and Information System (ESDIS) Project. The ORNL DAAC archives data produced by NASA's Terrestrial Ecology Program. The DAAC provides data and information relevant to biogeochemical dynamics, ecological data, and environmental processes, critical for understanding the dynamics relating to the biological, geological, and chemical components of the Earth's environment. Typically data produced, archived and analyzed is at a scale of multiple petabytes, which makes the discoverability of the data very challenging. Without proper metadata associated with the data, it is difficult to find the data you are looking for and equally difficult to use and understand the data.OME will allow data centers like the NGEE and ORNL DAAC to produce meaningful, high quality, standards-based, descriptive information about their data products in-turn helping with the data discoverability and interoperability. Useful Links:USGS OME: http://mercury.ornl.gov/OME/NGEE OME: http://ngee-arctic.ornl.gov/ngeemetadata/ARM OME: http://archive2.ornl.gov/armome/Contact: Ranjeet Devarakonda (devarakondar@ornl.gov)References:[1] Federal Geographic Data Committee. Content standard for digital geospatial metadata. Federal Geographic Data Committee, 1998.[2] Devarakonda, Ranjeet, et al. "Mercury: reusable metadata management, data discovery and access system." Earth Science Informatics 3.1-2 (2010): 87-94.[3] Wilson, B. E., Palanisamy, G., Devarakonda, R., Rhyne, B. T., Lindsley, C., & Green, J. (2010). Mercury Toolset for Spatiotemporal Metadata.[4] Pouchard, L. C., Branstetter, M. L., Cook, R. B., Devarakonda, R., Green, J., Palanisamy, G., ... & Noy, N. F. (2013). A Linked Science investigation: enhancing climate change data discovery with semantic technologies. Earth science informatics, 6(3), 175-185.

FGDC CSDGM↗

Simplification of femtosecond transient absorption microscopy data from CH 3 NH 3 PbI 3 perovskite thin films into decay associated amplitude maps

Our work aims to simplify multi-dimensional femtosecond transient absorption microscopy (TAM) data into decay associated amplitude maps that describe the spatial distributions of dynamical processes occurring on various characteristic timescales. Application of this method to TAM data obtained from a model methyl-ammonium lead iodide (CH 3 NH 3 PbI 3 ) perovskite thin film allows us to simplify the dataset consisting of a 68 time-resolved images into 4 decay associated amplitude maps. Furthermore, these maps provide a simple means to visualize the complex electronic excited-state dynamics in this system by separating distinct dynamical processes evolving on characteristic timescales into individual spatial images. This approach provides new insight into subtle aspects of ultrafast relaxation dynamics associated with excitons and charge carriers in the perovskite thin film, which have recently been found to coexist at spatially distinct locations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗