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At least 181 records · Page 10

Cross-instrument Analysis Correlation Software

This program has been designed to assist with the tracking of a sample from one analytical instrument to another such as SEM, microscopes, micro x-ray diffraction and other instruments where particular positions/locations on the sample are examined, photographed, etc. The software is designed to easily enter the position of fiducials and locations of interest such that in a future session in the same of different instrument the positions of interest can be re-found through using the known location fiducials in the current and reference session to transform the point into the current sessions coordinate system. The software is dialog box driven guiding the user through the necessary data entry and program choices. Information is stored in a series of text based extensible markup language (XML) files.

McJunkin, Timothy R.↗

Integrated Operations for Nuclear: Work Reduction Opportunity Demonstration

Integrated Operations for Nuclear: Work Reduction Opportunity Demonstration The DI BCA document also identifies specific, digitally enabled WRO categories for further study. These were selected as most relevant by Reference Plant personnel from a larger list of WRO areas identified across the nuclear industry as captured INL/RPT-21-64134, “Process for Significant Nuclear Work Function Innovation Based on Integrated Operations Concepts.” This ION WRO demonstration report was developed to provide illustrative, specific, and actionable direction for intertwined PTPG changes associated with digital modernization efforts. The coordinated changes in these areas are intended to maximize safe plant operational and economic performance. This includes enabling WROs associated with detailed configuration, implementation, and use of digital systems and how they are supported over their lifecycle. Illustrating this direction through a minimum set of advanced technology examples establishes a model PTPG framework that can be leveraged across the spectrum of nuclear plant digital modernization efforts going forward. This document addresses many related concepts. To promote an integrated understanding of the topics that make up this work, this document contains an extensive set of internal hyperlinks. This set includes hyperlinks to page numbers in the table of contents, section numbers, items in lists, figures, tables, and references to other documents within the report. When hovering the cursor above hyperlinked text in Adobe, the cursor will change from “ ” to “ .” When the “ ” appears, a left mouse click will take the reader to the referenced location in the document. To return to the original location in the document, the reader need only press and hold the “alt” button on the keyboard and then simultaneously press the “<” directional key on the keyboard.

42 ENGINEERING↗

EnviroNET: On-line information for LDEF

EnviroNET is an on-line, free-form database intended to provide a centralized repository for a wide range of technical information on environmentally induced interactions of use to Space Shuttle customers and spacecraft designers. It provides a user-friendly, menu-driven format on networks that are connected globally and is available twenty-four hours a day - every day. The information, updated regularly, includes expository text, tabular numerical data, charts and graphs, and models. The system pools space data collected over the years by NASA, USAF, other government research facilities, industry, universities, and the European Space Agency. The models accept parameter input from the user, then calculate and display the derived values corresponding to that input. In addition to the archive, interactive graphics programs are also available on space debris, the neutral atmosphere, radiation, magnetic fields, and the ionosphere. A user-friendly, informative interface is standard for all the models and includes a pop-up help window with information on inputs, outputs, and caveats. The system will eventually simplify mission analysis with analytical tools and deliver solutions for computationally intense graphical applications to do 'What if...' scenarios. A proposed plan for developing a repository of information from the Long Duration Exposure Facility (LDEF) for a user group is presented.

Lauriente, Michael↗

Off-the-Shelf Real-Time Monitoring of Satellite Constellations in a Visual 3-D Environment

The MSAS Data Monitor is a generic software product that represents the next-generation in real-time data monitoring and analysis tools. It goes beyond conventional text-based displays by representing data in a unique graphical form, conveying system status through the shape, color, motion, and position of graphical objects floating in a three-dimensional cyberspace environment...This paper describes some of the details and benefits of the MSAS monitoring and analysis suite, with primary focus on the Data Monitor.

MSAS↗

Machine Learning Modeling Pipeline for Extracting Nuclear Proliferation Events of Interest from Open Data Sources (U)

In FY2020, the Savannah River National Laboratory (SRNL) and the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Polytechnic Institute and State University entered a collaboration funded by Department of Energy’s (DOE) Office of Defense Nuclear Nonproliferation Research and Development. The project’s mission was to take the first steps toward developing a demonstration prototype system that uses multiple machine learning and data analytics methods on largescale open data sources to identify new, developing, and/or undeclared nuclear programs. Given the SRNL team’s on-site perspective of events culminating in the DOE’s decision to pursue the Savannah River Plutonium Processing Facility (SRPPF), the team targeted the identification of events and indicators in retrospective datasets that pointed to the activity of “fissile core fabrication at the Savannah River Site” prior to the official announcement in May of 2018. A preliminary modeling pipeline was developed in FY20 that showed the datasets contained adequate signal for continuation of efforts. In FY21, a modular demonstration prototype modeling pipeline has continued in development for two text-based data sources: a broad internet archive (Webhose Ltd.) and a decahose Twitter database (i.e., a global sampling of one in every ten Tweets). The techniques that have been developed rely on graph theory and anomaly detection to identify contextual shifts in key words and phrases at various points in time such that indicators of events of interest could be identified and subsequently, events could be extracted from the corpuses. The foundational concept behind the approaches is that contextual shifts in key words and phrases can act as indicators of events of interest. Both datasets have proven successful in extracting events of interest related to pit production at the Savannah River Site prior to the official announcement. In addition, the pipelines have generated a wide range of events broadly summarized as: the awarding of DOE contracts at major sites, DOE investments in various programs, accidents at DOE national laboratories, speculations about the fate of pit production in the DOE complex, domestic and international shipments and receipts of nuclear materials at DOE sites, termination of non-proliferation agreements with Russia, termination of MOX, new weapons development approvals/testing, nuclear posture reviews, major DOE cleanup/production milestones, political opinions, and nuclear watch groups’ opinions, among many others.

97 MATHEMATICS AND COMPUTING↗

Three-loop calculations in non-abelian gauge theories

A detailed description of the method for analytical evaluation of the three-loop contributions to renormalization group functions is presented. This method is employed to calculate the charge renormalization function and anomalous dimensions for non-Abelian gauge theories with fermions in the three-loop approximation. A three-loop expression for the effective charge of QCD is given. Charge renormalization effects in the SU (4)-supersymmetric gauge model is shown to vanish at this level. A complete list of required formulas is given in Appendix. The above-mentioned results of three-loop calculations were published by the present authors (with A.Yu. Zharkov and L.V. Avdeev) in 1980 in Physics Letters B. The present text, which treats the subject in more details and contains a lot of calculational techniques, was also published in 1980 as the JINR Communication E2-80-483.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spin-orbit coupling controlled ground states in the double perovskite iridates $\textit{A}_2\textit{B}$IrO$_6$ ($\textit{A}$ = Ba, Sr; $\textit{B}$ = Lu, Sc)

Iridates with the 5$d^4$ electronic configuration have attracted recent interest due to reports of magnetically ordered ground states despite longstanding expectations that their strong spin-orbit coupling would generate a $\textit{J}$ = 0 electronic ground state for each Ir 5+ ion. The major focus of prior research has been on the double perovskite iridates Ba 2 YIrO 6 and Sr 2 YIrO 6 , where the nature of the ground states (i.e., ordered vs nonmagnetic) is still controversial. Here, in this work, we present neutron powder diffraction, high-energy-resolution fluorescence-detected x-ray absorption spectroscopy (HERFD-XAS), resonant inelastic x-ray scattering (RIXS), magnetic susceptibility, and muon spin relaxation data on the related double perovskite iridates Ba 2 LuIrO 6 , Sr 2 LuIrO 6 , Ba 2 ScIrO 6 , and Sr 2 ScIrO 6 that enable us to gain a general understanding of the electronic and magnetic properties for this family of materials. Our HERFD-XAS and RIXS measurements establish $\textit{J}$ = 0 electronic ground states for the Ir 5+ ions in all cases, with similar values for Hund's coupling $J_H$ and the spin-orbit coupling constant $λ_{\text{SOC}}$. Our bulk susceptibility and muon spin relaxation data find no evidence for long-range magnetic order or spin freezing, but they do exhibit weak magnetic signals that are consistent with extrinsic local moments. Our results indicate that the large $λ_{\text{SOC}}$ is the key driving force behind the electronic and magnetic ground states realized in the $5d^4$ double perovskite iridates, which agrees well with conventional wisdom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

External-Compression Supersonic Inlet Design Code

A computer code named SUPIN has been developed to perform aerodynamic design and analysis of external-compression, supersonic inlets. The baseline set of inlets include axisymmetric pitot, two-dimensional single-duct, axisymmetric outward-turning, and two-dimensional bifurcated-duct inlets. The aerodynamic methods are based on low-fidelity analytical and numerical procedures. The geometric methods are based on planar geometry elements. SUPIN has three modes of operation: 1) generate the inlet geometry from a explicit set of geometry information, 2) size and design the inlet geometry and analyze the aerodynamic performance, and 3) compute the aerodynamic performance of a specified inlet geometry. The aerodynamic performance quantities includes inlet flow rates, total pressure recovery, and drag. The geometry output from SUPIN includes inlet dimensions, cross-sectional areas, coordinates of planar profiles, and surface grids suitable for input to grid generators for analysis by computational fluid dynamics (CFD) methods. The input data file for SUPIN and the output file from SUPIN are text (ASCII) files. The surface grid files are output as formatted Plot3D or stereolithography (STL) files. SUPIN executes in batch mode and is available as a Microsoft Windows executable and Fortran95 source code with a makefile for Linux.

Slater, John W.↗

Role of the edge stochastic layer in density pump-out by resonant magnetic perturbations

The role of the edge stochastic layer on particle transport is addressed in DIII-D plasmas with applied resonant magnetic perturbations (RMPs) causing density pump-out (a term used to denote the density reduction at the top of the pedestal due to the applied RMPs). Using an analytical model that adds the stochastic parallel transport of electrons (Harvey et al 1981 Phys. Rev. Lett. 47 102) to the fluid equations, the ambipolar radial electric field and particle flux are calculated simultaneously. In this model the nonambipolar electron particle flux, driven by the stochastic magnetic field, is predominantly balanced by the nonambipolar perpendicular ion flux, driven by toroidal viscosity, across a narrow stochastic layer of order two percent of the plasma radius (0.98 < ψn < 1). The model reproduces the level of density pump-out and its dependence on RMP amplitude near the separatrix for three plasma discharges for which the pedestal foot is at medium to high collisionality $(2\leqslant {\nu }_{\text{sep}}^{\ast }\leqslant 30)$. In this work, the experimentally observed and numerically tested inverse density dependence of density pump-out (Hu et al 2020 Nucl. Fusion 60 076001) is accurately captured by the model: an increase in collisionality with density in the pedestal foot results in a decrease in stochastic diffusivity, and hence a decrease in the level of pump-out.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Text-mined dataset of gold nanoparticle synthesis procedures, morphologies, and size entities

Abstract Gold nanoparticles are highly desired for a range of technological applications due to their tunable properties, which are dictated by the size and shape of the constituent particles. Many heuristic methods for controlling the morphological characteristics of gold nanoparticles are well known. However, the underlying mechanisms controlling their size and shape remain poorly understood, partly due to the immense range of possible combinations of synthesis parameters. Data-driven methods can offer insight to help guide understanding of these underlying mechanisms, so long as sufficient synthesis data are available. To facilitate data mining in this direction, we have constructed and made publicly available a dataset of codified gold nanoparticle synthesis protocols and outcomes extracted directly from the nanoparticle materials science literature using natural language processing and text-mining techniques. This dataset contains 5,154 data records, each representing a single gold nanoparticle synthesis article, filtered from a database of 4,973,165 publications. Each record contains codified synthesis protocols and extracted morphological information from a total of 7,608 experimental and 12,519 characterization paragraphs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DYNAMICS AND TRANSIT VARIATIONS OF RESONANT EXOPLANETS

Transit timing variations (TTVs) are deviations of the measured midtransit times from the exact periodicity. One of the most interesting causes of TTVs is the gravitational interaction between planets. Here we consider a case of two planets in a mean motion resonance (orbital periods in a ratio of small integers). This case is important because the resonant interaction can amplify the TTV effect and allow planets to be detected more easily. We develop an analytic model of the resonant dynamics valid for small orbital eccentricities and use it to derive the principal TTV terms. We find that a resonant system should show TTV terms with two basic periods (and their harmonics). The resonant TTV period is proportional ( m / M {sub *}){sup −2/3}, where m and M {sub *} are the planetary and stellar masses. For m = 10{sup −4} M {sub *}, for example, the TTV period exceeds the orbital period by about two orders of magnitude. The amplitude of the resonant TTV terms scales linearly with the libration amplitude. The ratio of the TTV amplitudes of two resonant planets is inversely proportional to the ratio of their masses. These and other relationships discussed in the main text can be used to aid the interpretation of TTV observations.

79 ASTRONOMY AND ASTROPHYSICS↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection, was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability." More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture." Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multiscale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator.

59 BASIC BIOLOGICAL SCIENCES↗

PRIMED for the Future: Purposing Raw Intake for Machine Learning-Enabled Detection (Final Report)

The COVID-19 pandemic demonstrated how a novel, elusive, and diffuse biological threat can engender uncertainty and misinformation, and it underscored the need for flexible analytical modalities agnostic to the identity of biological material. Yet even before the pandemic, recognition of the limitations of the current, list-based approach, which focuses on known pathogens and biotoxins, and of the importance of agent-agnostic biodetection was growing within the biosecurity community. In a 2018 report on “Biodefense in the Age of Synthetic Biology,” for example, the National Academy of Sciences stated that “an overreliance on the Select Agent List is a systematic weakness affecting many aspects of the United States’ current biodefense mitigation capability”. More recently, a group of biodefense researchers proposed the identification and adoption of “bioagent-agnostic signatures (BASs)” as a way of detecting and characterizing not only existing agents but also novel ones, an approach they believe will “enable a more flexible and resilient biodefense posture”. Indeed, the future of biodetection requires us to begin developing novel analytics that can identify anomalies and/or characteristics that indicate a potential threat, whether known or unknown, without looking for a specific signature that has been identified previously. To assess potential threats more rapidly, it is critical to develop agnostic artificial intelligence (AI)/machine learning (ML) systems that can be employed for real-time assessment of the nature and source of a perturbation. Such systems should be multi scale and multi-dimensional, integrating sensor data from a range of biological, chemical, and physical application spaces. Emerging deep learning (DL) models demonstrate exceptional promise for identification of discriminatory features within multi-dimensional datasets. DL models have the capacity to recognize and encode highly complex patterns in a wide range of input data modalities, including images, text, and biological/chemical/physical spectra. As such, they can execute a wide range of assessments and determinations that have traditionally required a human operator. The promise of advances in DL is apparent in the realm of human health and medicine. DL models have been validated for evaluating a variety of clinical threats to human health in a range of contexts, including infection and cancer, and they demonstrated improved performance in predicting stroke relative to human neurologists in some categories of data. Continuously evolving advances in AI/ML are expected to support more efficient evaluation of raw sequence, spectroscopy, and spectrometry data. For instance, recent advances and deployment of large language models (LLM) such as Generative Pre training Transformer (GPT) and Bidirectional Encoder Representations from Transformers (BERT) have already motivated application of these models for biological function prediction. As frameworks such as LLMs become larger and more complex in their representations, their capacity to serve as pre-trained models that can be fine-tuned for biological/biodetection purposes will similarly be amplified. While existing and emerging AI/ML have found broad applicability and use cases in the clinical sciences, development for environmental evaluation and biodetection has been limited. Functionalizing such capabilities for this purpose requires an understanding of the existing technical landscape and how the respective tools and algorithms are currently being employed. This landscape awareness then allows an assessment of the current practical capabilities of existing models and the anticipated requirements and development efforts that will be needed to adapt available algorithms for biodetection applications relevant to DHS. Leveraging expertise in biodetection, ML, and operational biodetection, the effort described in this report is comprised of a systematic landscape assessment (Subtask 2.1), comparative evaluation (Subtask 2.2), and formulation of a value proposition (Subtask 2.3) for the prospect of ML-enabled, agnostic biodetection from raw, or minimally-processed, datasets.

59 BASIC BIOLOGICAL SCIENCES↗

Hayabusa Recovery, Curation and Preliminary Sample Analysis: Lessons Learned from Recent Sample Return Mission

I describe lessons learned from my participation on the Hayabusa Mission, which returned regolith grains from asteroid Itokawa in 2010 [1], comparing this with the recently returned Stardust Spacecraft, which sampled the Jupiter Family comet Wild 2. Spacecraft Recovery Operations: The mission Science and Curation teams must actively participate in planning, testing and implementing spacecraft recovery operations. The crash of the Genesis spacecraft underscored the importance of thinking through multiple contingency scenarios and practicing field recovery for these potential circumstances. Having the contingency supplies on-hand was critical, and at least one full year of planning for Stardust and Hayabusa recovery operations was necessary. Care must be taken to coordinate recovery operations with local organizations and inform relevant government bodies well in advance. Recovery plans for both Stardust and Hayabusa had to be adjusted for unexpectedly wet landing site conditions. Documentation of every step of spacecraft recovery and deintegration was necessary, and collection and analysis of launch and landing site soils was critical. We found the operation of the Woomera Text Range (South Australia) to be excellent in the case of Hayabusa, and in many respects this site is superior to the Utah Test and Training Range (used for Stardust) in the USA. Recovery operations for all recovered spacecraft suffered from the lack of a hermetic seal for the samples. Mission engineers should be pushed to provide hermetic seals for returned samples. Sample Curation Issues: More than two full years were required to prepare curation facilities for Stardust and Hayabusa. Despite this seemingly adequate lead time, major changes to curation procedures were required once the actual state of the returned samples became apparent. Sample databases must be fully implemented before sample return for Stardust we did not adequately think through all of the possible sub sampling and analytical activities before settling on a database design - Hayabusa has done a better job of this. Also, analysis teams must not be permitted to devise their own sample naming schemes. The sample handling and storage facilities for Hayabusa are the finest that exist, and we are now modifying Stardust curation to take advantage of the Hayabusa facilities. Remote storage of a sample subset is desirable. Preliminary Examination (PE) of Samples: There must be some determination of the state and quantity of the returned samples, to provide a necessary guide to persons requesting samples and oversight committees tasked with sample curation oversight. Hayabusa s sample PE, which is called HASPET, was designed so that late additions to the analysis protocols were possible, as new analytical techniques became available. A small but representative number of recovered grains are being subjected to in-depth characterization. The bulk of the recovered samples are being left untouched, to limit contamination. The HASPET plan takes maximum advantage of the unique strengths of sample return missions

Zolensky, Michael E.↗

Energy scaling advantages of resistive memory crossbar based computation and its application to sparse coding

In this study, the exponential increase in data over the last decade presents a significant challenge to analytics efforts that seek to process and interpret such data for various applications. Neural-inspired computing approaches are being developed in order to leverage the computational properties of the analog, low-power data processing observed in biological systems. Analog resistive memory crossbars can perform a parallel read or a vector-matrix multiplication as well as a parallel write or a rank-1 update with high computational efficiency. For an N × N crossbar, these two kernels can be O(N) more energy efficient than a conventional digital memory-based architecture. If the read operation is noise limited, the energy to read a column can be independent of the crossbar size (O(1)). These two kernels form the basis of many neuromorphic algorithms such as image, text, and speech recognition. For instance, these kernels can be applied to a neural sparse coding algorithm to give an O(N) reduction in energy for the entire algorithm when run with finite precision. Sparse coding is a rich problem with a host of applications including computer vision, object tracking, and more generally unsupervised learning.

97 MATHEMATICS AND COMPUTING↗

Fully quantum calculations of O 2 –N 2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

A proper description of the collisional perturbation of the shapes of molecular resonances is important for remote spectroscopic studies of the terrestrial atmosphere. Of particular relevance are the collisions between the $\text{O}_2$ and $\text{N}_2$ molecules—the two most abundant atmospheric species. In this work, we report a new highly accurate $\text{O}_2(\text{X}^3Σ^–_g)–\text{N}_2(\text{X}^1Σ^+_g)$ potential energy surface and use it for performing the first quantum scattering calculations addressing line shapes for this system. We use it to model the shape of the 118 GHz fine structure line in $\text{O}_2$ perturbed by collisions with $\text{N}_2$ molecules, a benchmark system for testing our methodology in the case of an active molecule in a spin triplet state. The calculated collisional broadening of the line agrees well with the available experimental data over a wide temperature range relevant for the terrestrial atmosphere. This work constitutes a step toward populating the spectroscopic databases with ab initio line shape parameters for atmospherically relevant systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

HRMA calibration handbook: EKC gravity compensated XRCF models

This document, consisting of hardcopy printout of explanatory text, figures, and tables, represents one incarnation of the AXAF high resolution mirror assembly (HRMA) Calibration Handbook. However, as we have envisioned it, the handbook also consists of electronic versions of this hardcopy printout (in the form of postscript files), the individual scripts which produced the various figures and the associated input data, the model raytrace files, and all scripts, parameter files, and input data necessary to generate the raytraces. These data are all available electronically as either ASCII or FITS files. The handbook is intended to be a living document and will be updated as new information and/or fabrication data on the HRMA are obtained, or when the need for additional results are indicated. The SAO Mission Support Team (MST) is developing a high fidelity HRMA model, consisting of analytical and numerical calculations, computer software, and databases of fundamental physical constants, laboratory measurements, configuration data, finite element models, AXAF assembly data, and so on. This model serves as the basis for the simulations presented in the handbook. The 'core' of the model is the raytrace package OSAC, which we have substantially modified and now refer to as SAOsac. One major structural modification to the software has been to utilize the UNIX binary pipe data transport mechanism for passing rays between program modules. This change has made it possible to simulate rays which are distributed randomly over the entrance aperture of the telescope. It has also resulted in a highly efficient system for tracing large numbers of rays. In one application to date (the analysis of VETA-I ring focus data) we have employed 2 x 10(exp 7) rays, a substantial improvement over the limit of 1 x 10(exp 4) rays in the original OSAC module. A second major modification is the manner in which SAOsac incorporates low spatial frequency surface errors into the geometric raytrace. The original OSAC included the ability to use Legendre-Fourier polynomials to describe deviations from the basic optical prescription. To this we have added bicubic splines to address a deficiency in the handling of the sharper deformations in the areas of mirror support pads. SAO has developed software (TRANS-FIT) to translate the most common finite element analysis models into these forms for incorporation into the raytrace program.

Tananbaum, H. D.↗

A thermoelectric materials database auto-generated from the scientific literature using ChemDataExtractor

An auto-generated thermoelectric-materials database is presented, containing 22,805 data records, automatically generated from the scientific literature, spanning 10,641 unique extracted chemical names. Each record contains a chemical entity and one of the seminal thermoelectric properties: thermoelectric figure of merit, ZT; thermal conductivity, κ; Seebeck coefficient, S; electrical conductivity, σ; power factor, PF; each linked to their corresponding recorded temperature, T. The database was auto-generated using the automatic sentence-parsing capabilities of the chemistry-aware, natural language processing toolkit, ChemDataExtractor 2.0, adapted for application in the thermoelectric-materials domain, following a rule-based sentence-simplification step. Data were mined from the text of 60,843 scientific papers that were sourced from three scientific publishers: Elsevier, the Royal Society of Chemistry, and Springer. To the best of our knowledge, this is the first automatically-generated database of thermoelectric materials and their properties from existing literature. The database was evaluated to have a precision of 82.25% and has been made publicly available to facilitate the application of data science in the thermoelectric-materials domain, for analysis, design, and prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗