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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,207 records · Page 67

Catalytic Microtube Rocket Igniter

Devices that generate both high energy and high temperature are required to ignite reliably the propellant mixtures in combustion chambers like those present in rockets and other combustion systems. This catalytic microtube rocket igniter generates these conditions with a small, catalysis-based torch. While traditional spark plug systems can require anywhere from 50 W to multiple kW of power in different applications, this system has demonstrated ignition at less than 25 W. Reactants are fed to the igniter from the same tanks that feed the reactants to the rest of the rocket or combustion system. While this specific igniter was originally designed for liquid methane and liquid oxygen rockets, it can be easily operated with gaseous propellants or modified for hydrogen use in commercial combustion devices. For the present cryogenic propellant rocket case, the main propellant tanks liquid oxygen and liquid methane, respectively are regulated and split into different systems for the individual stages of the rocket and igniter. As the catalyst requires a gas phase for reaction, either the stored boil-off of the tanks can be used directly or one stream each of fuel and oxidizer can go through a heat exchanger/vaporizer that turns the liquid propellants into a gaseous form. For commercial applications, where the reactants are stored as gases, the system is simplified. The resulting gas-phase streams of fuel and oxidizer are then further divided for the individual components of the igniter. One stream each of the fuel and oxidizer is introduced to a mixing bottle/apparatus where they are mixed to a fuel-rich composition with an O/F mass-based mixture ratio of under 1.0. This premixed flow then feeds into the catalytic microtube device. The total flow is on the order of 0.01 g/s. The microtube device is composed of a pair of sub-millimeter diameter platinum tubes connected only at the outlet so that the two outlet flows are parallel to each other. The tubes are each approximately 10 cm long and are heated via direct electric resistive heating. This heating brings the gasses to their minimum required ignition temperature, which is lower than the auto-thermal ignition temperature, and causes the onset of both surface and gas phase ignition producing hot temperatures and a highly reacting flame. The combustion products from the catalytic tubes, which are below the melting point of platinum, are injected into the center of another combustion stage, called the primary augmenter. The reactants for this combustion stage come from the same source but the flows of non-premixed methane and oxygen gas are split off to a secondary mixing apparatus and can be mixed in a near-stoichiometric to highly lean mixture ratio. The primary augmenter is a component that has channels venting this mixed gas to impinge on each other in the center of the augmenter, perpendicular to the flow from the catalyst. The total crosssectional area of these channels is on a similar order as that of the catalyst. The augmenter has internal channels that act as a manifold to distribute equally the gas to the inward-venting channels. This stage creates a stable flame kernel as its flows, which are on the order of 0.01 g/s, are ignited by the combustion products of the catalyst. This stage is designed to produce combustion products in the flame kernel that exceed the autothermal ignition temperature of oxygen and methane.

Schneider, Steven J.↗

Improvements to Integrated Tradespace Analysis of Communications Architectures (ITACA) Network Loading Analysis Tool

NASA's SCENIC project aims to simplify and reduce the cost of space mission planning by replicating the analysis capabilities of commercially licensed software which are integrated with relevant analysis parameters specific to SCaN assets and SCaN supported user missions. SCENIC differs from current tools that perform similar analyses in that it 1) does not require any licensing fees, 2) will provide an all-in-one package for various analysis capabilities that normally requires add-ons or multiple tools to complete. As part of SCENIC's capabilities, the ITACA network loading analysis tool will be responsible for assessing the loading on a given network architecture and generating a network service schedule. ITACA will allow users to evaluate the quality of service of a given network architecture and determine whether or not the architecture will satisfy the mission's requirements. ITACA is currently under development, and the following improvements were made during the fall of 2017: optimization of runtime, augmentation of network asset pre-service configuration time, augmentation of Brent's method of root finding, augmentation of network asset FOV restrictions, augmentation of mission lifetimes, and the integration of a SCaN link budget calculation tool. The improvements resulted in (a) 25% reduction in runtime, (b) more accurate contact window predictions when compared to STK(Registered Trademark) contact window predictions, and (c) increased fidelity through the use of specific SCaN asset parameters.

analysis↗

A Study of Large Scale Power Extraction and Insertion on Turbofan Performance and Stability

This paper describes the effects of turbofan power extraction and insertion (augmentation) on engine performance and stability. The purpose of this paper is to present how power augmentation affects a dual spool gas turbine engine cycle where the engine will also be required to provide thrust. The goals for the paper are to describe effective limits of power augmentation and offer strategies, utilizing spool choice and variable geometries, to maximize augmentation effect. While Analysis is general two potential uses are explored: Power extraction for electrified aircraft propulsion purposes. And, Power insertion for thrust assist. Results of the paper show it is possible to extract over 20% (at 85% max thrust) and gain roughly 12% of maximum thrust through power insertion.

Gas Turbine Engines↗

A Study of Large Scale Power Extraction and Insertion on Turbofan Performance and Stability

This describes the effects of turbofan power extraction and insertion (augmentation) on engine performance and stability. The purpose of this paper is to present how power augmentation affects a dual spool gas turbine engine cycle where the engine will also be required to provide thrust. The goals for the paper are to describe effective limits of power augmentation and offer strategies, utilizing spool choice and variable geometries, to maximize augmentation effect. While Analysis is general, two potential uses are explored: Power extraction for electrified aircraft propulsion and power insertion for thrust assist. Results of the paper show it is possible to extract over 20% (at 85% max thrust) and gain roughly 12% of maximum thrust through power insertion.

Gas Turbine engines↗

A Study of Large-Scale Power Extraction and Insertion on Turbofan Performance and Stability

This paper describes the effects of turbofan power extraction and insertion (augmentation) on engine performance and stability. The purpose of this paper is to present how power augmentation affects a dual spool gas turbine engine cycle where the engine will also be required to provide thrust. The goals for the paper are to describe effective limits of power augmentation and offer strategies, utilizing spool choice and variable geometries, to maximize augmentation effect. While Analysis is general, two potential uses are explored: Power extraction for electrified aircraft propulsion and power insertion for thrust assist. Results of the paper show it is possible to extract over 20% (at 85% max thrust) and gain roughly 12% of maximum thrust through power insertion.

Gas Turbine engines↗

Multicenter Prospective Clinical Series Evaluating Radiofrequency Ablation in the Treatment of Painful Spine Metastases

BackgroundRadiofrequency ablation (RFA) of vertebral body metastases (VBM) has been reported as safe and effective in retrospective studies. This single-arm prospective multicenter clinical study evaluates RFA in the treatment of painful VBM.MethodsFifty patients with VBM were prospectively enrolled during a 13-month period at eight US centers under an IRB-approved study. Percutaneous RFA was performed under imaging guidance with cement augmentation at the discretion of the operator. Pain, disability and quality of life were evaluated at baseline, prior to discharge, days 3, 7, 30 and 90 using the Numerical Pain Rating Scale, Oswestry Disability Index (ODI), the Functional Assessment of Cancer Therapy-General 7 (FACT-G7) and Functional Assessment of Cancer Therapy Quality-of-Life Measurement in Patients with Bone Pain (FACT-BP). Adverse events were monitored throughout this time interval.ResultsTwenty-six male and 24 female patients (mean age 61.0) underwent 69 treatments (30 thoracic and 39 lumbar). Cement augmentation was performed in 96 % of reported levels. Significant improvement in mean scores for pain, disability and cancer-specific health-related quality of life from baseline to all time intervals was seen. NRPS improved from 5.9 to 2.1 (p < 0.0001). ODI improved from 52.9 to 37.0 (p < 0.08). FACT-G7 improved form 10.9 to 16.2 (p = 0.0001). FACT-BP improved from 22.6 to 38.9 (p < 0.001). No complications related to the procedure were reported.ConclusionRFA with cement augmentation safely and effectively reduces pain and disability rapidly, while increasing quality of life in patients suffering from vertebral body metastases.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Projection-based multifidelity linear regression for data-scarce applications

Surrogate modeling for systems with high-dimensional quantities of interest remains challenging, particularly when training data are costly to acquire. This work develops multifidelity methods for multiple-input multiple-output linear regression targeting data-limited applications with high-dimensional outputs. Multifidelity methods integrate many inexpensive low-fidelity model evaluations with limited, costly high-fidelity evaluations. We introduce two projection-based multifidelity linear regression approaches with linear and nonlinear features that leverage principal component basis vectors for dimensionality reduction and combine multifidelity data through: (i) a direct data augmentation using low-fidelity data, and (ii) a data augmentation incorporating explicit linear corrections between low-fidelity and high-fidelity data. The data augmentation approaches combine high-fidelity and low-fidelity data into a unified training set and train the linear regression model through weighted least squares with fidelity-specific weights. We introduce a proximity-based weighting scheme with automatic weight selection strategy through cross-validation. Here, the proposed multifidelity linear regression methods are demonstrated on approximating the surface pressure field of a hypersonic vehicle in flight and the temperature field on an aircraft disc braking system. In an ultra low-data regime of no more than twelve high-fidelity samples, multifidelity linear regression achieves approximately 2% – 12% improvement in median accuracy and a higher R 2 score relative to single-fidelity methods at comparable computational cost.

data augmentation↗

HydrogenAR: Interactive Data-Driven Presentation of Dispenser Reliability: Preprint

When delivering presentations to a co-located audience, we typically use slides with text and 2D graphics to complement the spoken narrative. Though presentations have largely been explored on 2D media, augmented reality (AR) allows presentation designers to add data and augmentations to existing physical infrastructure on display. This could provide a more engaging experience to the audience and support comprehension. With HydrogenAR, we present a novel application that leverages the benefits of data-driven storytelling with those of AR to explain the unique challenges of hydrogen dis- penser reliability. Utilizing physical props, situated data, and virtual augmentations and animations, HydrogenAR serves as a unique presentation tool, particularly critical for stakeholders, tour groups, and VIPs. HydrogenAR is a product of multiple collaborative de- sign iterations with a local Hydrogen Fuel research team and is evaluated through interviews with team members and a user study with end-users to evaluate the usability and quality of the interactive AR experience. Through this work, we provide design considera- tions for AR data-driven presentations and discuss how AR could be used for innovative content delivery beyond traditional slide-based presentations.

augmented reality↗

Trust-region based return mapping algorithm for implicit integration of elastic-plastic constitutive models

A new method for the solution of the non-linear equations forming the core of constitutive model integration is proposed. Specifically, the trust-region method that has been developed in the numerical optimization community is successfully modified for use in implicit integration of elastic-plastic models. Although attention here is restricted to these rate-independent formulations, the proposed approach holds substantial promise for adoption with models incorporating complex physics, multiple inelastic mechanisms, and/or multiphysics. As a first step, the non-quadratic Hosford yield surface is used as a representative case to investigate computationally challenging constitutive models. The theory and implementation are presented, discussed, and compared to other common integration schemes. Multiple boundary value problems are studied and used to verify the proposed algorithm and demonstrate the capabilities of this approach over more common methodologies. Robustness and speed are then investigated and compared to existing algorithms. As a result through these efforts, it is shown that the utilization of a trust-region approach leads to superior performance versus a traditional closest-point projection Newton-Raphson method and comparable speed and robustness to a line search augmented scheme.

97 MATHEMATICS AND COMPUTING↗

Quantum Annealing with Inequality Constraints: The Set Cover Problem

Abstract Quantum annealing is a promising method for solving hard optimization problems by transforming them into quadratic unconstrained binary optimization (QUBO) problems. However, when constraints are involved, particularly multiple inequality constraints, incorporating them into the objective function poses challenges. In this paper, the authors present two novel approaches for solving problems with multiple inequality constraints on a quantum annealer and apply them to the set cover problem (SCP). The first approach uses the augmented Lagrangian method to represent the constraints, while the second approach employs a higher‐order binary optimization (HUBO) formulation. The experiments show that both approaches outperform the standard approach for solving the SCP on the D‐Wave Advantage quantum annealer. The HUBO formulation performs slightly better than the augmented Lagrangian method in solving the SCP, but its scalability in terms of embeddability in the quantum chip is worse. The results demonstrate that the proposed augmented Lagrangian and HUBO methods can successfully implement a large number of inequality constraints, making them applicable to a broad range of constrained problems beyond the SCP.

Djidjev, Hristo N.↗

Furthering Precision in Sentinel Node Navigational Surgery for Oral Cancer: a Novel Triple Targeting System

To describe an innovative sentinel lymph node (SLN) guidance approach using a radionuclide tracer, 3D augmented reality-guided imaging, and near infrared (NIR) fluorescence over-lay imaging with hand-held probes to optimize accuracy, efficiency, and precise navigation for sentinel node (SN) localization in head and neck cancer. In a cT1N0M0 squamous cell carcinoma of the tongue, pre-operative radionuclide lymphoscintigraphy was performed with a sentinel node-specific radiolabeled tracer. Intraoperatively, a 3D hand-held augmented reality (AR) scanning SPECT probe assessed concordance of the SN with pre-operative SPECT-CT images. The real-time optical video was linked to the SPECT-CT images for added precision. Final guidance to the SN was performed using ICG fluorescence imaging. Dynamic and SPECT-CT showed bilateral lymphatic drainage from the tumor. The 3D hand-held AR SPECT probe SN localization was concordant with pre-operative imaging. The optical video successfully demonstrated the lymphatic drainage in real-time through a unique overlay fluorescence image. The ICG localized to the same nodes identified by both the SPECT-CT and hand-held SPECT images. The use of dual radiation and fluorescence tracers improved SN detection, especially for SN close to the injection site. The hand-held probes allowed the surgeon to dissect continuously, without needing to change tools. The combination of augmented reality, nuclear medicine, and over-lay fluorescence imaging allowed greater accuracy for matching the preoperative imaging with intraoperative identification and precisely guiding the dissection. This method uniquely permitted the surgeon to efficiently dissect the SN with accurate visualization and optimal precision.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Arginase inhibition reduces interleukin-1β-stimulated vascular smooth muscle cell proliferation by increasing nitric oxide synthase-dependent nitric oxide production

Highlights: •Arginase inhibition suppressed proliferation of IL-1β-stimulated VSMCs in dose-dependent manner. •NO production from IL-1β-induced iNOS expression was augmented by arginase inhibition, reducing VSMC proliferation. •Incubation with cGMP analogues abolished IL-1β-dependent proliferation of VSMCs. -- Abstract: We investigated whether arginase inhibition suppressed interleukin (IL)-1β-stimulated proliferation in vascular smooth muscle cells (VSMCs) and the possible mechanisms involved. IL-1β stimulation increased VSMC proliferation, while the arginase inhibitor BEC and transfection of the antisense (AS) oligonucleotide against arginase I decreased VSMC proliferation and was associated with increased protein content of the cell cycle regulator p21Waf1/Cip1. IL-1β incubation induced inducible nitric oxide synthase (iNOS) mRNA expression and protein levels in a dose-dependent manner, but did not affect arginase I and II expression. Consistent with this data, IL-1β stimulation resulted in increase in NO production that was significantly augmented by arginase inhibition. The specific iNOS inhibitor 1400W abolished IL-1β-mediated NO production and further accentuated IL-1β-stimulated cell proliferation. Incubation with NO donors GSNO and DETA/NO in the presence of IL-1β abolished VSMCs proliferation and increased p21Waf1/Cip1 protein content. Furthermore, incubation with the cGMP analogue 8-Br-cGMP prevented IL-1β-induced VSMCs proliferation. In conclusion, arginase inhibition augmented iNOS-dependent NO production that resulted in suppression of IL-1β-induced VSMCs proliferation in a cGMP-dependent manner.

60 APPLIED LIFE SCIENCES↗

TRAF2 regulates the cytoplasmic/nuclear distribution of TRAF4 and its biological function in breast cancer cells

Highlights: •TRAF2 appears to interact with TRAF4 in breast cancer cell lines. •TRAF2 affects the localization and function of TRAF4 in breast cancer cell lines. •TRAF4 may play an important role in the activation of NF-κB via TRAF2. -- Abstract: Although numerous studies have shown that tumor necrosis factor receptor-associated factor 4 (TRAF4) plays an important role in the carcinogenesis of many tumor types, its exact molecular mechanism remains elusive. In this study, we examined the regulation function of TRAF2 to the cytoplasmic/nuclear distribution of TRAF4 in the breast cancer cell line. Using cell immunofluorescent staining, we found that TRAF2 and TRAF4 were co-localized to the cytoplasm in MCF-7 cells. Co-immunoprecipitation showed that TRAF2 could interact with TRAF4 in MCF-10A, MCF-7 and MDA-MB-231 cell lines. Western blotting showed TRAF2 depletion by targeted siRNA in MDA-MB-231 cells led to reduced TRAF4 expression in the cytoplasm and augmented TRAF4 expression in the nucleus. Cytoplasmic expression of TRAF4 was augmented and nuclear expression was reduced when MCF-7 cells were transfected with hTRAF2pLPCX-HA-Flag/P874. MCF-7 cells expressing hTRAF2pLPCX-HA-Flag/P874 had enhanced cell proliferation rates. The nuclear expression of NF-κB significantly increased after TNF-α treatment. When hTRAF2pLPCX-HA-Flag/P874 and the siRNA-TRAF4 plasmid were cotransfected, the nuclear expression of NF-κB was significantly reduced compared with cells transfected with hTRAF2pLPCX-HA-Flag/P874 only. In conclusion, TRAF2 appears to interact with TRAF4 and affect the localization of TRAF4 in breast cancer cell lines. The overexpression of TRAF2 augmented the cytoplasmic expression of TRAF4 which promoted cell proliferation and inhibited cell apoptosis by activating NF-κB nuclear transcription. TRAF4 may play an important role in the activation of NF-κB via TRAF2.

60 APPLIED LIFE SCIENCES↗

Wound healing potential of adipose tissue stem cell extract

Adipose tissue stem cells (ATSCs) are considered as a promising source in the field of cell therapy and regenerative medicine. In addition to direct cell replacement using stem cells, intercellular molecule exchange by stem cell secretory factors showed beneficial effects by reducing tissue damage and augmentation of endogenous repair. Delayed cutaneous wound healing is implicated in many conditions such as diabetes, aging, stress and alcohol consumption. However, the effects of cell-free extract of ATSCs (ATSC-Ex) containing secretome on wound healing process have not been investigated. In this study, ATSC-Ex was topically applied on the cutaneous wound and healing speed was examined. As a result, wound closure was much faster in the cell-free extract treated wound than control wound at 4, 6, 8 days after application of ATSC-Ex. Dermal fibroblast proliferation, migration and extracellular matrix (ECM) production are critical aspects of wound healing, and the effects of ATSC-Ex on human dermal fibroblast (HDF) was examined. ATSC-Ex augmented HDF proliferation in a dose-dependent manner and migration ability was enhanced by extract treatment. Representative ECM proteins, collagen type I and matrix metalloproteinase-1, are significantly up-regulated by treatment of ATSC-Ex. Our results suggest that the ATSC-Ex have improving effect of wound healing and can be the potential therapeutic candidate for cutaneous wound healing. - Highlights: • Topical application of ATSC-Ex results in faster wound closure than normal wound in vivo. • ATSC-Ex enhances dermal fibroblast proliferation, migration and extracellular matrix production. • This study suggests that ATSC-Ex is an effective source to augment wound healing.

60 APPLIED LIFE SCIENCES↗

The role of N-terminal segment and membrane association in MyD88-mediated signaling

Highlights: • 21 AA MYD88 deletion mutant fails to support MyD88-mediated signaling. • WT MyD88 and 21 AA NTD peptide bind to the phosphatidic acid (PA). • Anchoring of MyD88 to cell membrane and addition of PA augments cell signaling. MyD88 is a central signaling mediator of innate immunity, composed of the N-terminal death (DD) and C-terminal Toll/interleukin-1 receptor (TIR) domain linked by an intermediary (INT) domain. We showed that the N-terminal domain (NTD), composed of apparently unstructured 21 amino-acid residues, is involved in localization and clustering of MyD88 and is required for the efficient signaling, since the deletion mutant is unable to reconstitute MyD88-dependent signaling. Furthermore, we found that the NTD peptide interacts with phosphatidic acid, which potentiates MyD88-mediated signaling through TLRs. Propranolol and expression of lysophosphatidyl acid acyltransferase 1, which increase the level of phosphatidic acid augment cell activation via MyD88. Moreover, anchoring of MyD88 to the cell membrane augments signaling supporting the importance of membrane localization in MyD88-mediated signaling.

60 APPLIED LIFE SCIENCES↗

Ziram, a dithiocarbamate fungicide, exhibits pseudo-cytoprotective actions against oxidative stress in rat thymocytes: Possible environmental risks

Highlights: • Ziram exerted reciprocal actions on H{sub 2}O{sub 2}-induced cell death. • Ziram augmented H{sub 2}O{sub 2}-induced decrease in cellular glutathione levels. • Ziram enhanced H{sub 2}O{sub 2}-induced increase in intracellular Zn{sup 2+} levels. • Ziram attenuated H{sub 2}O{sub 2}-induced depolarization of mitochondrial membrane potential. • Ziram exhibited pseudo-cytoprotective actions against oxidative stress induced by H{sub 2}O{sub 2}. Ziram, a dithiocarbamate fungicide, protects various vegetables and fruits against infections by fungus. Recently, there have been increasing anxieties about the risks in the use of dithiocarbamate fungicides. Our previous studies showed that Zn{sup 2+} was a determinant of Ziram cytotoxicity. In addition, Zn{sup 2+} is linked to H{sub 2}O{sub 2} cytotoxicity. Therefore, in this study, we aimed to test the hypothesis that Ziram could augment the cytotoxicity of H{sub 2}O{sub 2} by examining the changes induced by Ziram in some cellular parameters in rat thymic lymphocytes subjected to H{sub 2}O{sub 2}-induced oxidative stress using flow-cytometric methods with fluorescent dyes. Ziram significantly attenuated H{sub 2}O{sub 2}-induced cell death at sublethal concentrations. However, in the cells under oxidative stress elicited by H{sub 2}O{sub 2}, Ziram promoted the changing over from intact cells to living cells with exposed phosphatidylserine (PS) on plasma membranes, whereas it inhibited the transition from PS-exposed living cells to dead cells. Ziram significantly augmented H{sub 2}O{sub 2} actions, including reduction of cellular glutathione levels and elevation of intracellular Zn{sup 2+} concentrations. Conversely, it attenuated H{sub 2}O{sub 2}-induced depolarization of mitochondrial membrane potential. Ziram at sublethal concentrations seems to exhibit promotive and suppressive actions on the process of cell death caused by H{sub 2}O{sub 2}. Ziram increased the number of living cells with exposed PS, a phenomenon characteristic of early stages of apoptosis. Thus, it is concluded that Ziram exhibits pseudo-cytoprotective actions against H{sub 2}O{sub 2}-induced oxidative stress. Ziram at sublethal concentrations exerts promotive and suppressive actions on the process of cell death caused by oxidative stress.

54 ENVIRONMENTAL SCIENCES↗

Efficient sensitivity analysis method for chaotic dynamical systems

The direct differentiation and improved least squares shadowing methods are both developed for accurately and efficiently calculating the sensitivity coefficients of time averaged quantities for chaotic dynamical systems. The key idea is to recast the time averaged integration term in the form of differential equation before applying the sensitivity analysis method. An additional constraint-based equation which forms the augmented equations of motion is proposed to calculate the time averaged integration variable and the sensitivity coefficients are obtained as a result of solving the augmented differential equations. The application of the least squares shadowing formulation to the augmented equations results in an explicit expression for the sensitivity coefficient which is dependent on the final state of the Lagrange multipliers. The LU factorization technique to calculate the Lagrange multipliers leads to a better performance for the convergence problem and the computational expense. Numerical experiments on a set of problems selected from the literature are presented to illustrate the developed methods. The numerical results demonstrate the correctness and effectiveness of the present approaches and some short impulsive sensitivity coefficients are observed by using the direct differentiation sensitivity analysis method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rapid Identification of X-ray Diffraction Patterns Based on Very Limited Data by Interpretable Convolutional Neural Networks

Large volumes of data from material characterizations call for rapid and automatic data analysis to accelerate materials discovery. Herein, we report a convolutional neural network (CNN) that was trained based on theoretical data and very limited experimental data for fast identification of experimental X-ray diffraction (XRD) patterns of metal–organic frameworks (MOFs). To augment the data for training the model, noise was extracted from experimental data and shuffled; then it was merged with the main peaks that were extracted from theoretical spectra to synthesize new spectra. For the first time, one-to-one material identification was achieved. Theoretical MOFs patterns (1012) were augmented to a whole data set of 72 864 samples. It was then randomly shuffled and split into training (58 292 samples) and validation (14 572 samples) data sets at a ratio of 4:1. For the task of discriminating, the optimized model showed the highest identification accuracy of 96.7% for the top 5 ranking on a test data set of 30 hold-out samples. Neighborhood component analysis (NCA) on the experimental XRD samples shows that the samples from the same material are clustered in groups in the NCA map. Analysis on the class activation maps of the last CNN layer further discloses the mechanism by which the CNN model successfully identifies individual MOFs from the XRD patterns. Furthermore, this CNN model trained by the data augmentation technique would not only open numerous potential applications for identifying XRD patterns for different materials, but also pave avenues to autonomously analyze data by other characterization tools such as FTIR, Raman, and NMR spectroscopies.

36 MATERIALS SCIENCE↗