gebhart/patrepeval huggingface dataset:
Nucleation ofPdn(n=1–5)clusters and wetting of Pd particles onγ−Al2O3surfaces: A density functional theory study (2007)

Using recent well-defined models of $\ensuremath{\gamma}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ surfaces in realistic pretreatment conditions, we study the interaction of ${\mathrm{Pd}}_{n}$ $(n=1\ensuremath{-}5)$ clusters and of a $\mathrm{Pd}(111)$ monolayer with the nonhydroxylated $\ensuremath{\gamma}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}(100)$ and the hydroxylated $\ensuremath{\gamma}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}(110)$ surfaces by means of density functional theory periodic calculations. We combine these results with previous results on the diffusion properties of a Pd single atom on these surfaces. The overall picture highlights the influence of metal coverage and hydration on the nucleation and growth of alumina supported Pd. The oxide support strongly decreases the exothermicity of the particle growth process. The results reveal that nucleation at very low metal coverage is more favorable on the hydrated surface than on the nonhydrated one, whereas, at a higher metal loading, the reverse becomes true. Finally, we calculate the work of adhesion of Pd films to investigate the wetting of large metallic particles. On the two investigated $\ensuremath{\gamma}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}$ surfaces, metallic particles are found to be in a bad wetting regime according to the Young-Dupr\'e equation. For the hydroxylated (110) surface, the wetting is slightly weaker than for the nonhydroxylated (100) surface. The comparison with a hypothetic nonhydroxylated (110) surface reveals that surface hydroxylation even further reduces Pd particle wetting on the oxide.
Qualitative Data Augmentation for Performance Prediction in VLSI circuits (2023)

Various studies have shown the advantages of using Machine Learning (ML) techniques for analog and digital IC design automation and optimization. Data scarcity is still an issue for electronic designs, while training highly accurate ML models. This work proposes generating and evaluating artificial data using generative adversarial networks (GANs) for circuit data to aid and improve the accuracy of ML models trained with a small training data set. The training data is obtained by various simulations in the Cadence Virtuoso, HSPICE, and Microcap design environment with TSMC 180nm and 22nm CMOS technology nodes. The artificial data is generated and tested for an appropriate set of analog and digital circuits. The experimental results show that the proposed artificial data generation significantly improves ML models and reduces the percentage error by more than 50\% of the original percentage error, which were previously trained with insufficient data. Furthermore, this research aims to contribute to the extensive application of AI/ML in the field of VLSI design and technology by relieving the training data availability-related challenges.
J2220104 Low Temperature Deposition of TiAIN Thin Films by HIPIMS and Its Film Properties (2014)

With expanding variety of biomedical polymers, low temperature growth of thin films on polymeric substrate is strongly required. One of the high potential methods for low temperature deposition, which can expect the excellent film properties, is high power impulse magnetron sputtering (HIPIMS). To discuss the availability of HIPIMS process as low temperature deposition process, the present study performed the HIPIMS deposition of TiAlN films on Si substrates. Applying the pulse duration of 60μs with a low frequency of 333Hz, the substrate temperature and the properties of deposited films were compared with the conventional dc magnetron sputtering (dcMS). Mechanical properties were measured by nanoindentation tester and the surface morphology were analyzed by AFM (atomic force microscopy). Additionally, crystal structure was evaluated by XRD (X-ray diffraction). As results, although the same constant mean power of 5kW was applied for both dcMS and HIPIMS, the lower substrate temperature of around 26℃ less than the dcMS was obtained after 10 min film deposition in HIPIMS. Nevertheless, due to the high peak currents under the shorter pulse duration in HIPIMS, the hardness is rather higher (H_<IT>=32±2.2 GPa) in lower substrate temperature (>150℃). Thin film growth under low substrate temperature in HIPIMS deposition was discussed.
High-Throughput and Sensitive Quantitation of Plasma Catecholamines by Ultraperformance Liquid Chromatography–Tandem Mass Spectrometry Using a Solid Phase Microwell Extraction Plate (2013)

Plasma catecholamines provide a reliable biomarker of sympathetic activity. The low circulating concentrations of catecholamines and analytical interferences require tedious sample preparation and long chromatographic runs to ensure their accurate quantification by HPLC with electrochemical detection. Published or commercially available methods relying on solid phase extraction technology lack sensitivity or require derivatization of catecholamine by hazardous reagents prior to tandem mass spectrometry (MS) analysis. Here, we manufactured a novel 96-well microplate device specifically designed to extract plasma catecholamines prior to their quantification by a new and highly sensitive ultraperformance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method. Processing time, which included sample purification on activated aluminum oxide and elution, is less than 1 h per 96-well microplate. The UPLC-MS/MS analysis run time is 2.0 min per sample. This UPLC-MS/MS method does not require a derivatization step, reduces the turnaround time by 10-fold compared to conventional methods used for routine application, and allows catecholamine quantification in reduced plasma sample volumes (50-250 μL, e.g., from children and mice).
GPS receiver autonomous interference detection (2002)

Interference presents a challenge in the use of GPS for an aircraft high precision approach, by posing a threat to the accuracy and integrity of the GPS navigation solution. Such interference may result from 'unintentional' sources (such as TV/FM harmonics, radar, MSS), or may result from hostile (jamming) efforts. This research focuses on algorithms for on-board interference detection and monitoring. Types of interference considered include coherent CW and broadband, pulsed and continuous. We study the effects of different types of interference on GPS receiver measurements. From simulation and bench test validation we present interference detection algorithms based on the observable effects of the various types of interference on the GPS receiver derived measurements. Interference detection is based on a combination of the following: test statistic-correlator output power, variance of correlator output power, carrier phase vacillation, and AGC control loop gain. The role and benefits of pseudolites in reducing the adverse effects of interference are also discussed.
A cosmic ray detector telescope for use in informal and formal education settings (2007)

We have developed an orientable cosmic ray telescope based on scintillating tile and waveshifting optical fiber technology for hands-on laboratory use and for interactive public displays. The device is sensitive to ionizing radiation and is composed of four individual scintillating tiles into which are embedded double-clad optical fibers doped with waveshifter dye. These fibers are coupled to photomultiplier tubes (PMT). The telescope is mounted on an adjustable (rotatable) structure to allow the measurement of the cosmic ray rate as a function of angle relative to the zenith. This motion is controlled by the user through a computer-controlled stepper motor. The readout system allows data to be collected and uploaded to the Web enhancing the interactive experience and for follow-up analysis.
Measurement of corneal endothelial impedance with non-invasive external electrodes – A theoretical study (2011)

The corneal endothelial cell layer function is critical for the maintenance of hydration and transparency of the cornea. Recent advances in corneal lamellar transplantation point to the need for reliable, non-invasive and rapid endothelial function assessment. Findings using an invasive electrode in an experimental animal model have suggested an association between bioimpedance parameters and endothelial cell function. Currently, however there is no clinical device that allows for non-invasive measurements of endothelial layer electrical impedance. This report is a finite element simulation study that models the human eye. It evaluates the feasibility of using external non-invasive electrodes to detect changes in endothelial layer electrical properties as a function of electrode location and measurement frequencies. The findings show that the ratio between the potential recorded at low and high frequencies is sensitive to changes in endothelial resistivity as well as endothelial capacitance. Moreover, the optimal electrode configuration yielding the highest sensitivity is one where the current injecting electrodes are oppose to each other and the voltage recording electrodes are adjacent to the current injecting electrodes. This first-order theoretical study suggests that a non-invasive device which measures electrical properties of the endothelial layer from the exterior of the eye could be developed. Clearly further animal and human studies are required to develop a reliable clinical tool.
Time of Lactation and Maternal Fucosyltransferase Genetic Polymorphisms Determine the Variability in Human Milk Oligosaccharides (2020)

<b>Rationale:</b> Human milk oligosaccharides (HMOs) vary among mothers and genetic factors contribute to this variability. We assessed changes in HMO concentrations during the first year of lactation and the relationship with <i>FUT2</i> Secretor group and <i>FUT3</i> Lewis group defining genetic polymorphisms. <b>Methods:</b> Milk samples were collected from lactating mothers participating in the LIFE Child cohort in Leipzig, Germany. The concentrations of 24 HMOs in milk samples collected at 3 months (<i>N</i> = 156), 6 months (<i>N</i> = 122), and 12 months (<i>N</i> = 28) were measured using liquid chromatography. Concentrations of HMOs were compared at all time-points and were tested for their associations with <i>FUT2</i> and <i>FUT3</i> genetic variations by sPLS regression. <b>Results:</b> <i>FUT2</i> SNP rs601338 was found to predominantly define the Secretor status Se-: 11.8% and it was highly correlated with 2'-fucosyllactose (2'FL, <i>p</i> < 0.001) and lacto-N-fucosylpentaose-I (LNFP-I, <i>p</i> < 0.001). <i>FUT3</i> SNPs rs28362459 and rs812936 were found to define Lewis status (Le-: 5.9%) and correlated with lacto-N-fucosylpentaose-II (LNFP-II, <i>p</i> < 0.001). A polygenic score predicted the abundance of 2'FL levels within Secretors' milk (adj. <i>R</i> <sup>2</sup> = 0.58, <i>p</i> < 0.001). Mean concentrations of most of the individual HMOs, as well as the sums of the measured HMOs, the fucosylated HMOs, and the neutral HMOs were lower at 6 and 12 months compared to 3 months (<i>p</i> < 0.001). <b>Conclusions:</b> Secretor and Lewis status defined by specific <i>FUT2</i> and <i>FUT3</i> SNPs are confirmed to be good proxies for specific individual HMOs and milk group variabilities. The polygenic score developed here is an opportunity for clinicians to predict 2'FL levels in milk of future mothers. These results show opportunities to strengthen our understanding of factors controlling FUT2 and FUT3 functionality, the temporal changes and variability of HMO composition during lactation and eventually their significance for infant development.
Magnetic resonance imaging of contracting ultrathin cardiac tissue (2019)

This pilot study demonstrates the feasibility of imaging cardiac-strand patterns and contractile activity in ultrathin, two-dimensional cardiac tissue in commonly used clinical scanners.
Characterization and target identification of a DNA aptamer that labels pluripotent stem cells (2015)

Characterization and target identification of a DNA aptamer that labels pluripotent stem cells
Percimo: a personalized community model for location estimation in social media (2016)

User location is crucial in understanding the dynamics of user activities, especially in relating their online and offline aspects. However, users' social media activities, such as tweets sent, do not always reveal their location. We consider the problem of estimating geo-tags for tweets and develop a comprehensive approach that incorporates textual content, the user's personalized behavior, and the user's social relationships. Our approach, Percimo, considers the two major kinds of communal attachment, which have distinct computational ramifications. We evaluate Percimo via three geo-social graphs based on the mutual-follow relationships of Twitter users, their geographical distance (computed from their geotagged tweets), and their preferences for location categories (collected from Foursquare). We find that Percimo yields a smaller prediction error than the two state-of-the-art approaches we compare with.
Compact Ultrafast Orthogonal Acceleration Time-of-Flight Mass Spectrometer for On-Line Gas Analysis by Electron Impact Ionization and Soft Single Photon Ionization Using an Electron Beam Pumped Rare Gas Excimer Lamp as VUV-Light Source (2007)

Orthogonal acceleration time-of-flight mass spectrometers (oaTOFMS), which are exhibiting a pulsed orthogonal extraction of ion bunches into the TOF mass analyzer from a continuous primary ion beam, are well-suited for continuous ionization methods such as electron impact ionization (EI). Recently an electron beam pumped rare gas excimer lamp (EBEL) was introduced, which emits intensive vacuum UV (VUV) radiation at, e.g., 126 nm (argon excimer) and is well suited as the light source for soft single photon ionization (SPI) of organic molecules. In this paper, a new compact oaTOFMS system which allows switching between SPI, using VUV-light from an EBEL-light source, and conventional EI is described. With the oaTOFMS system, EBEL-SPI and EI mass spectral transients can be recorded at very high repetition rates (up to 100 kHz), enabling high duty cycles and therefore good detection efficiencies. By using a transient recorder card with the capability to perform on-board accumulation of the oaTOF transients, final mass spectra with a dynamic range of 106 can be saved to the hard disk at a rate of 10 Hz. As it is possible to change the ionization modes (EI and SPI) rapidly, a comprehensive monitoring of complex gases with highly dynamic compositions, such as cigarette smoke, is possible. In this context, the EI based mass spectra address the bulk composition (compounds such as water, oxygen, carbon dioxide, etc. in the up to percentage concentration range) as well as some inorganic trace gases such as argon, sulfur dioxide, etc. down to the low ppm level. The EBEL-SPI mass spectra on the other hand are revealing the organic composition down to the lower ppb concentration range.
Bioactive cyclometalated phthalimides: design, synthesis and kinase inhibition (2012)

The regioselective cyclometalation of 4-(pyridin-2-yl)phthalimide was exploited for the economical design of organometallic protein kinase inhibitors. 4-(Pyridin-2-yl)phthalimide can be prepared from inexpensive 4-bromophthalimide in just three steps including one Pd-catalyzed Stille cross-coupling. The versatility of this new ligand was demonstrated with the synthesis of ruthenium(II) half-sandwich as well as octahedral ruthenium(II) and iridium(III) complexes. The regioselectivity of the C–H activation in the course of the cyclometalation can be influenced by the reaction conditions and the steric demand of the introduced metal complex fragment. The biological activity of this new class of metalated phthalimides was evaluated by profiling two representative members against a large panel of human protein kinases. A cocrystal structure of one metallo-phthalimide with the protein kinase Pim1 confirmed an ATP-competitive binding with the intended hydrogen bonding between the phthalimide moiety and the hinge region of the ATP-binding site.
Bubble formation and growth in organic light-emitting diodes composed of a polymeric emitter and a calcium cathode (2002)

The formation and growth of bubbles within dark spots in organic light-emitting diodes comprised of an electroluminescent polymer and a Ca–Ag cathode have been observed and studied. Our studies indicate that electric stress and pinholes are two important parameters affecting the formation of bubbles. More detailed analysis reveals the dependence of bubble area on the pinhole diameter.
Machine Learning in Predicting Tooth Loss: A Systematic Review and Risk of Bias Assessment (2022)

Predicting tooth loss is a persistent clinical challenge in the 21st century. While an emerging field in dentistry, computational solutions that employ machine learning are promising for enhancing clinical outcomes, including the chairside prognostication of tooth loss. We aimed to evaluate the risk of bias in prognostic prediction models of tooth loss that use machine learning. To do this, literature was searched in two electronic databases (MEDLINE via PubMed; Google Scholar) for studies that reported the accuracy or area under the curve (AUC) of prediction models. AUC measures the entire two-dimensional area underneath the entire receiver operating characteristic (ROC) curves. AUC provides an aggregate measure of performance across all possible classification thresholds. Although both development and validation were included in this review, studies that did not assess the accuracy or validation of boosting models (AdaBoosting, Gradient-boosting decision tree, XGBoost, LightGBM, CatBoost) were excluded. Five studies met criteria for inclusion and revealed high accuracy; however, models displayed a high risk of bias. Importantly, patient-level assessments combined with socioeconomic predictors performed better than clinical predictors alone. While there are current limitations, machine-learning-assisted models for tooth loss may enhance prognostication accuracy in combination with clinical and patient metadata in the future.
Detection and Serotyping of Dengue Virus in Serum Samples by Multiplex Reverse Transcriptase PCR-Ligase Detection Reaction Assay (2008)

The detection and successful typing of dengue virus (DENV) from patients with suspected dengue fever is important both for the diagnosis of the disease and for the implementation of epidemiologic control measures. A technique for the multiplex detection and typing of DENV serotypes 1 to 4 (DENV-1 to DENV-4) from clinical samples by PCR-ligase detection reaction (LDR) has been developed. A serotype-specific PCR amplifies the regions of genes C and E simultaneously. The two amplicons are targeted in a multiplex LDR, and the resultant fluorescently labeled ligation products are detected on a universal array. The assay was optimized using 38 DENV strains and was evaluated with 350 archived acute-phase serum samples. The sensitivity of the assay was 98.7%, and its specificity was 98.4%, relative to the results of real-time PCR. The detection threshold was 0.017 PFU for DENV-1, 0.004 PFU for DENV-2, 0.8 PFU for DENV-3, and 0.7 PFU for DENV-4. The assay is specific; it does not cross-react with the other flaviviruses tested (West Nile virus, St. Louis encephalitis virus, Japanese encephalitis virus, Kunjin virus, Murray Valley virus, Powassan virus, and yellow fever virus). All but 1 of 26 genotypic variants of DENV serotypes in a global DENV panel from different geographic regions were successfully identified. The PCR-LDR assay is a rapid, sensitive, specific, and high-throughput technique for the simultaneous detection of all four serotypes of DENV.
Turbulence and Precipitation Classification based on Doppler-Polarimetric Radar Data (2006)

This paper describes a methodology of precipitation and turbulence classification based on radar echo signal features measured by polarimetric radar. Estimation of turbulence parameters on the basis of Doppler spectrum width is used, but additionally some new polarimetric parameters and averaged velocity features are integrated into the classification procedure. After a detailed echo-signal analysis, a fuzzy logic classification procedure is applied. The classification procedure makes a decision about the type of both precipitation and turbulence intensity.
Guiding Chiral Self-Propellers in a Periodic Potential (2015)

Ingenious suggestions continue to be made for separation of racemic mixtures according to the inert structural chirality of the constituents. Recently discovered self-motile micro- or nanoparticles express dynamical chirality, i.e., that which originates in motion, not structure. Here, we predict how dynamically chiral objects, with overdamped dynamics in a soft periodic two-dimensional potential, can display not only separation into well-defined dynamical subclasses defined by motility characteristics, but also the ability to be steered to arbitrary locations in the plane by simply changing the amplitude of the external potential. Orientational and translational diffusion produce new types of drift absent in the noise-free case. As practical implementation seems feasible with acoustic or optical fields, these phenomena can be useful for laboratory microscales manipulations, possibly including reconfigurable microfluidic circuits with complex networks of unidirectional channels.
M-COPA, a Golgi Disruptor, Inhibits Cell Surface Expression of MET Protein and Exhibits Antitumor Activity against MET-Addicted Gastric Cancers (2016)

The Golgi apparatus is responsible for transporting, processing, and sorting numerous proteins in the cell, including cell surface-expressed receptor tyrosine kinases (RTK). The small-molecule compound M-COPA [2-methylcoprophilinamide (AMF-26)] disrupts the Golgi apparatus by inhibiting the activation of Arf1, resulting in suppression of tumor growth. Here, we report an evaluation of M-COPA activity against RTK-addicted cancers, focusing specifically on human gastric cancer (GC) cells with or without MET amplification. As expected, the MET-addicted cell line MKN45 exhibited a better response to M-COPA than cell lines without MET amplification. Upon M-COPA treatment, cell surface expression of MET was downregulated with a concurrent accumulation of its precursor form. M-COPA also reduced levels of the phosphorylated form of MET along with the downstream signaling molecules Akt and S6. Similar results were obtained in additional GC cell lines with amplification of MET or the FGF receptor FGFR2 MKN45 murine xenograft experiments demonstrated the antitumor activity of M-COPA in vivo Taken together, our results offer an initial preclinical proof of concept for the use of M-COPA as a candidate treatment option for MET-addicted GC, with broader implications for targeting the Golgi apparatus as a novel cancer therapeutic approach. Cancer Res; 76(13); 3895-903. ©2016 AACR.