gebhart/patrepeval huggingface dataset:
GULP: A computer program for the symmetry-adapted simulation of solids (1997)

Algorithms for the symmetry-adapted energy minimisation of solids using analytical first and second derivatives have been devised and implemented in a new computer program GULP. These new methods are found to lead to an improvement in computational efficiency of up to an order of magnitude over the standard algorithm, which takes no account of symmetry, the largest improvement being obtained from the use of symmetry in the generation of the hessian. Accelerated convergence techniques for the dispersion energy are found to be beneficial in improving the precision at little extra computational cost, particularly when a one centre decomposition is possible or the Ewald sum weighting towards real-space is increased.
Imaging-Based Liver Function Tests – Past, Present and Future (2015)

Liver function consists of a multitude of subfunctions such as biotransformation, excretion and storage. Global liver function tests are score-based tests such as Child-Pugh or MELD as well as the ICG- and LiMAx-test. Imaging-based liver function tests add spatial information. Current clinical standard is the 99mTc-Mebrofenin-scintigraphy. MRI-based function tests with Gd-EOB-DTPA have the potential to integrate seamlessly into clinical workup, feature a higher temporal and spatial resolution and do not rely on ionizing radiation.
Harvesting Energy from Redox Potential Gradients in Sediments and Soils (1999)

Abstract : Pairs of platinum mesh or graphite fiber electrodes, one embedded in marine sediment (anode), the other in proximal seawater (cathode), have been used to harvest low levels of power from natural, microbe established, voltage gradients at marine sediment-seawater interfaces. The sustained power harvested has been on the order of 0.01 W/m(2) of electrode geometric area but is dependent on electrode design, sediment composition, and temperature. It is proposed that the sediment/anode - seawater/ cathode configuration constitutes a microbial fuel cell in which power results from the net oxidation of sediment organic matter by dissolved seawater oxygen.
Protein denaturation in frozen fish. VIII.—The temperature of maximum denaturation in cod (1964)

Abstract Determinations of cell fragility were performed on cod muscle frozen at −29° and then stored at −0.5° to −3.5°, at half degree intervals. The rate of denaturation was found to be maximal at a temperature close to −1.5°. Fresh tissue supercooled to the same temperature was not denatured.
Electroluminescence image analysis of a photovoltaic module under accelerated lifecycle testing (2020)

Electroluminescence (EL) imaging of Si-based photovoltaic (PV) modules is used widely to spatially detect and characterize electrical defects, including handling and degradation-induced cracking of the component Si cells that are associated with reductions in module performance. In the present study, a commercial polycrystalline silicon PV module was subjected to accelerated lifecycle test environmental conditions and examined as a function of environmental exposure time using EL imaging. The approach followed pixel intensity distributions over each individual PV cell and confirmed a positive correlation between module conversion efficiency and results of the image analysis. Overall, an average of a 2.5% reduction in normalized EL intensity was correlated to a 0.35% reduction in actual power conversion efficiency (or a 2.3% decrease in relative efficiency). The imaging analysis technique offers a rapid, unsupervised means to assess EL data in lieu of conventional visual interpretation.
UHF and current pulse measurements of partial discharge activity in mineral oil (2006)

Investigations are reported into a range of defects causing partial discharge (PD) activity in high-voltage oil-insulated equipment. The aim is to explore the relationship between radiated ultra-high frequency (UHF) signals and electric charge in a PD current pulse for PD sources in oil insulation. Experiments are performed under high-voltage AC conditions using electrode configurations that included a sharp protrusion, a bad contact, and a free metallic particle. A broadband current transformer is used to measure the PD current pulses with the UHF signals being detected using a pair of sensors mounted inside a metal tank surrounding the PD sources. Current pulses and UHF signals were recorded simultaneously using an oscilloscope with a bandwidth of 3 GHz. The level of correlation between the energy of the radiated UHF signals and the charge content of PD pulses is shown to vary depending on the defect type. Polarity-dependent UHF spectral content and ratio of UHF signal energies measured at the two sensors are shown to exhibit characteristics dependent on the discharge behaviour. These results and the analysis procedures introduced will contribute to the development of effective UHF monitoring systems for oil-insulated high-voltage plant.
Nano‐modified HDPE/PA6 microfibrillar composites: Effect of aminated graphite platelets coupling (2019)

ABSTRACT Modification of microfibrillar composites (MFCs) by nanofillers shows important effects of its localization on performance. This work deals with control of migration/localization of amine‐modified graphite nanoplatelets (GNPAs) in the HDPE/PA6 system through their in situ coupling. GNPA/HDPE linking also leads to complex morphology of PA6 fibers. Although such control of GNPA localization and migration in MFC is limited, marked variations of properties, including decrease with high draw ratio, occurs. This is in spite of the fact that structure and crystallinity are comparable with that of the polymer/GNPA adduct. The reason is a more pronounced negative effect of presence of the GNP adducts in the fiber surface layer on HDPE crystallinity, in comparison with neat GNP, that is, formation of “soft” interface. The negative effects were markedly eliminated by pre‐blending and coupling of GNPA in both polymer phases. Results confirm more effective control of MFC performance by in situ coupling of GNPA with polymer components in comparison with a nonreactive system. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136 , 47660.
The behavior of epidemics under bounded susceptibility (2014)

We investigate the sensitivity of epidemic behavior to a bounded susceptibility constraint -- susceptible nodes are infected by their neighbors via the regular SI/SIS dynamics, but subject to a cap on the infection rate. Such a constraint is motivated by modern social networks, wherein messages are broadcast to all neighbors, but attention spans are limited. Bounded susceptibility also arises in distributed computing applications with download bandwidth constraints, and in human epidemics under quarantine policies.
Analysis of gene mutations associated with isoniazid, rifampicin and ethambutol resistance among Mycobacterium tuberculosisisolates from Ethiopia (2012)

The dominance of single gene mutations associated with the resistance to INH and RMP was observed in the codon 315 of the katG gene and codon 531 of the rpoB gene, respectively. The GenoType® MTBDRplus assay is a sensitive and specific tool for diagnosis of resistance to INH, RMP and MDR. However, the GenoType® MTBDRsl assay shows limitations in detecting resistance to EMB.
Cross domain fault diagnosis based on generative adversarial networks (2023)

Data-driven fault diagnosis utilizing deep learning algorithms is currently a topic of great interest. Without proper training, data-driven models usually fail to generalize on operating conditions different from the ones used in the training set. The majority of domain adaptation research for machinery fault diagnosis focuses on the transfer between limited working conditions for the same machine. In real-life applications, machines operate under a wide range of operating conditions and the data are mostly available for healthy conditions with seldom failures. Hence, models generated from controlled experiments do not usually generalize well under substantial domain shifts. To address this issue, this paper proposes a semi-unsupervised domain adaptation approach for cross-machine fault diagnosis which integrates model optimization and Generative Adversarial Networks (GANs) to bridge the gap between source and target domains. Experiments of transferring between two bearing data sets show that the proposed method is able to effectively train an optimized model that generalizes on both the source and target domains, and train a generator that learns the source domain probability distribution to substitute for larger domain shifts.
Defects Associated with Solidification of Melt-Processed Superalloys for the Aerospace Industry (2009)

Abstract : Our Materials Engineering for Affordable New Systems (MEANS) program was centered on developing an integrated computational framework for predicting the conditions under which turbine blades can be produced that are free of deleterious solidification defects. We studied the solidification process over length scales from subnanometer to millimeter and produced a theory for defect formation. Close interaction with industry was necessary to ensure the resulting computational model will be in a form that is usable in their efforts to design new alloys and processing routes. Given the broad research focus of the project the MEANS team was composed of engineers and scientists from government laboratories, industry, and universities and is diverse in its research expertise. Our accomplishments include: Accurate prediction of liquid metal densities using ab initio molecular dynamics, development of a criterion for the stability of flows in mushy zones with heat loss, measurement of permeability of mushes using three-dimensional reconstructions, and measurement of the composition of the liquid and solid phases in mushy zones.
Short communication: Evidence for methylglyoxal-mediated browning of Parmesan cheese during low temperature storage (2012)

Brown pigmentation can occasionally form in Parmesan cheese during the ripening process, creating an unappealing appearance and associated off-flavors. The browning reactions proceed at refrigerated temperatures and in the relative absence of reducing sugar, contrary to typical Maillard browning. Residual sugars, lipid oxidation products, byproducts of fermentation, and (or) enzymes may react with primary amines in cheese to form brown pigmentation and concomitantly generate volatile compounds unique to each of these reactions. Determining the volatile profiles provides a means of understanding the potential substrates involved and causative reaction pathways. This work is divided into 2 segments. The first portion characterized the pigmentation and the browning index of Parmesan cheeses with and without extensive browning. The second phase examined the volatile character of the cheeses using gas chromatography-mass spectrometry. Various pyrazines, such as 2,3,5-trimethylpyrazine and 3,5-diethyl-2-methylpyrazine, were found in the brown cheeses but were not present in the white samples. The formation of pyrazines is proposed to result from the spontaneous condensation of aminoacetone. Aminoacetone can be formed by the Strecker degradation of amino acids with methylglyoxal, the latter a byproduct of sugar fermentation. Evidence is provided to support a browning pathway mediated by the production of methylglyoxal in Parmesan cheese.
A continuous size-dependent particle separator using a negative dielectrophoretic virtual pillar array (2008)

We present a continuous size-dependent particle separator using a negative dielectrophoretic (DEP) virtual pillar array. Two major problems in the previous size-dependent particle separators include the particle clogging in the mechanical sieving structures and the fixed range of separable particle sizes. The present particle separator uses the virtual pillar array generated by negative DEP force instead of the mechanical pillar array, thus eliminating the clogging problems. It is also possible to adjust the size of separable particles since the size of virtual pillars is a function of a particle diameter, applied voltage, flow rate, etc. At an applied voltage of 500 kHz, 10 V(rms) (root mean sqaure voltage) sinusoidal wave and a flow rate of 0.40 microl min(-1), we separate 5.7 +/- 0.28 microm-, 8.0 +/- 0.80 microm-, 10.5 +/- 0.75 microm-, and 11.9 +/- 0.12 microm-diameter polystyrene (PS) beads with a separation purity of 95%, 92%, 50%, and 63%, respectively. The 10.5 microm- and 11.9 microm-diameter PS beads have relatively low separation purity of 50% and 63%. However, at an applied voltage of 8 V(rms), we separate 11.9 microm-diameter PS beads with a separation purity over 99%. At an applied voltage of 500 kHz, 10 V(rms) sinusoidal wave and a flow rate of 0.11 microl min(-1), we separate red blood cells (5.4 +/- 1.3 microm-diameter) and white blood cells (8.1 +/- 1.5 microm-diameter) with a separation purity over 99%. Therefore, the present particle separator achieves clog-free, size-dependent particle separation, which is capable of size tuning of separable particles.
ChemInform Abstract: Palladium/Phosphite or Phosphate Catalyzed Oxidative Coupling of Arylboronic Acids with Alkynes to Produce 1,4‐Diaryl‐1,3‐butadienes. (2008)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Cancer Proteomics and the Elusive Diagnostic Biomarkers (2019)

Despite progress in genomic and proteomic technology and applications, the validation of cancer biomarkers of use as clinical early detection diagnostics has remained elusive. As described in this brief viewpoint, there are now recognized to be many types of clinical biomarkers and proteomic analyses, particularly when combined with other 'omic analyses, have been effective in many such biomarker identifications. However, in the area of early diagnosis of cancers, the problems associated with the conversion from identification to diagnostic have largely not been overcome. Notably, the Clinical Proteomic Tumor Analysis Consortium (CPTAC) of the National Cancer Institute (NCI), has been particularly successful in refining the analytical steps needed to tackle this challenging issue and has provided positive insight into how to solve many of the underlying problems. The potential for developing clinical diagnostics for early detection of highly lethal cancers and possible new therapeutic strategies through proteomic analyses, as seen through these CPTAC successes, is more promising than ever.
IVR in isolated molecules with nearby electronic states (1985)

In this Letter, we report direct picosecond measurements of decay rates in a beam of isoquinoline, excited to different vibrational states in the second (S_2) excited electronic state (ππ^*). IVR and IER are discussed in relation to the proximity of the S_2 electronic state to a nearby S_1 (nπ^*) electronic state, and to internal conversion to the ground state.
Interference-free hybrid fs/ps vibrational CARS thermometry in high-pressure flames (2018)

Interference-free hybrid femtosecond/picosecond vibrational coherent anti-Stokes Raman scattering (CARS) of nitrogen is reported for temperature measurements of 1300-2300 K in high-pressure, laminar H<sub>2</sub>-air and CH<sub>4</sub>-air diffusion flames up to 10 bar. Following coherent Raman excitation by 100 fs duration pump and Stokes pulses, a time-asymmetric probe pulse is used for the detection of spectrally resolved N<sub>2</sub> CARS signals at probe delays as early as ∼200-300 fs. This allows for full rejection of nonresonant contributions while being independent of collisions for single-shot precision of ±2% at elevated pressures. The effects of collisions at longer probe-pulse delays are also investigated to determine the feasibility of varying the detection timing from 200 fs to 100 ps.
Label-free classification of cells based on supervised machine learning of subcellular structures (2019)

It is demonstrated that cells can be classified by pattern recognition of the subcellular structure of non-stained live cells, and the pattern recognition was performed by machine learning. Human white blood cells and five types of cancer cell lines were imaged by quantitative phase microscopy, which provides morphological information without staining quantitatively in terms of optical thickness of cells. Subcellular features were then extracted from the obtained images as training data sets for the machine learning. The built classifier successfully classified WBCs from cell lines (area under ROC curve = 0.996). This label-free, non-cytotoxic cell classification based on the subcellular structure of QPM images has the potential to serve as an automated diagnosis of single cells.
ChemInform Abstract: Plasma Spraying of Lanthanum Chromite Films for Solid Oxide Fuel Cell Interconnection Application. (1997)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Hepatocyte growth factor-induced endothelial cell motility is mediated by the upregulation of inducible nitric oxide synthase expression (2002)

Objectives: Hepatocyte growth factor (HGF) is an angiogenic mitogen which stimulates migration in various cell types and has been shown to induce the production of nitric oxide (NO) in epithelial cells. Conflicting data exist on the effect of NO on endothelial cell migration. The aim of this study was to investigate a possible role for NO in HGF-stimulated endothelial cell motility. Methods: The study was performed primarily using an endothelial cell line derived from adult human saphenous vein. Transient transfection experiments were additionally performed using an adult human coronary artery endothelial cell line. Nitric oxide synthase expression was examined by western blot analysis. Time-lapse digital image microscopy was used to measure cell motility. A DNA construct was used in transient transfections to over-express inducible nitric oxide synthase (iNOS) as an N-terminal fusion to enhanced green fluorescent protein (EGFP). Results: HGF upregulated the expression of iNOS but not constitutive endothelial nitric oxide synthase (eNOS). Treatment of cells with the specific iNOS inhibitor 1400 W revealed that functional iNOS was required for HGF-stimulated endothelial cell motility. HGF-induced iNOS expression was partially abrogated in the presence of the phosphatidylinositol 3-kinase (PI 3-kinase) inhibitor LY294002, but not the Src kinase inhibitor, PP1. Endothelial cell motility increased significantly (P,0.0001) in the presence of the exogenous NO donor spermine-NO and cells expressing the iNOS-EGFP fusion protein exhibited significantly greater (P50.0038) motility than those expressing EGFP alone. Conclusions: These combined data show that elevated NO production is sufficient to stimulate endothelial cell motility and link HGF and NO, both previously implicated in modulating motility, in a common signalling pathway.
Editorial: Novel methods to advance diagnostic and treatment value of medical imaging for cardiovascular disease (2022)

The use of medical imaging has substantially increased over the past decade, thanks to the technological advancements evident from the dramatic improvement in the sensitivity and spatial resolution of imaging modalities. Cardiovascular imaging has been at a crossroads regarding technological advances, with a shift in focus from single-modality diagnosis to an integrated multimodality approach that can provide comprehensive assessments of morphology, pathophysiology, and disease biology to stratify the patient risk and guide therapies. The wide inter-subject variability in cardiovascular anatomy and pathophysiology urges the design of personalized patient management, which can highly benefit from clinical imaging technologies. The remarkable advances in medical imaging have sparked the development of new image processing algorithms and image-based simulation tools. In addition to providing comprehensive diagnostic information, some tools can even predict intervention outcomes, thereby enabling personalized intervention planning. This Research Topic, Novel Methods to Advance Diagnostic and Treatment Value of Medical Imaging for Cardiovascular Disease, focuses on tools that augment the power of medical imaging to provide detailed quantification of cardiovascular disease. Here, we present a Research Topic of 21 research articles that provide the
Focusing analytes from 50 μL into 500 pL: On-chip focusing from large sample volumes using isotachophoresis (2017)

The use of on-chip isotachophoresis assays for diagnostic applications is often limited by the small volumes of standard microfluidic channels. Overcoming this limitation is particularly important for detection of 'discrete' biological targets (such as bacteria) at low concentrations, where the volume of processed liquid in a standard microchannel might not contain any targets. We present a novel microfluidic chip that enables ITP focusing of target analytes from initial sample volumes of 50 μL into a concentrated zone with a volume of 500 pL, corresponding to a 100,000-fold increase in mean concentration, and a 300,000-fold increase in peak concentration. We present design considerations for limiting sample dispersion in such large-volume focusing (LVF) chips and discuss the trade-off between assay time and Joule heating, which ultimately governs the scalability of LVF designs. Finally, we demonstrate a 100-fold improvement of ITP focusing performance in the LVF chip as compared to conventional microchannels, and apply this enhancement to achieve highly sensitive detection of both molecular targets (DNA, down to 10 fM) and whole bacteria (down to 100 cfu/mL).
Perilymph Osmolality Modulates Cochlear Function (2008)

These data demonstrate that perilymph osmolality can modulate cochlear function and are consistent with what would be expected if outer hair cells turgor pressure changes the gain of the cochlear amplifier in vivo.