gebhart/patrepeval huggingface dataset:
Phenazine-Substituted Poly(benzimidazobenzophenanthrolinedione): Electronic Structure, Thin Film Morphology, Electron Transport, and Mechanical Properties of an n-Type Semiconducting Ladder Polymer (2023)

Unlike naphthalene diimides, perylene diimides, and other classes of n-type conjugated polymers with numerous derivatives that enable understanding of structure–property relationships, the electronic structure and properties have not been reported for any derivative of ladder poly(benzimidazobenzophenanthroline) (BBL). Herein, we report the synthesis and properties of BBL-P, a phenazine derivative of BBL. In acid solution, BBL-P has a broad absorption spectrum with a lowest energy absorption peak at 840 nm due to protonation-enhanced intramolecular charge transfer. Compared to BBL, BBL-P thin films have decreased crystallinity with face-on molecular orientations on substrates, resulting in a substantially decreased field-effect electron mobility of 1.2 × 10–4 cm2/V s. BBL-P films have excellent mechanical properties exemplified by a Young modulus of 11 GPa. The results demonstrate that BBL-P is a promising n-type semiconducting polymer and provide new insights into the effects of backbone structure on electronic structure, thin film microstructure, and charge transport properties of conjugated ladder polymers.
An epistemological framework for medical knowledge-based systems (1992)

An abstraction paradigm for unifying different perspectives concerning the analysis and design of knowledge-based systems (KBSs) is presented. The model accounts for all of the conceptual features of knowledge-based systems, thus making clear which features are intrinsic to the problem and which are artifacts of the implementation. The proposal is based on a two-level analysis of knowledge-based systems: an epistemological and a computational level. At the first level, ontology and inference models of a knowledge-based system are defined. At the computational level, methods and formalisms are adopted after the epistemological analysis has been carried out. The study is confined to medicine with three generic tasks identified: diagnosis, therapy planning, and monitoring. The results of this analysis indicate that the generic tasks manage different ontologies, but can be executed exploiting a unique inference model. Computational issues are discussed to argue that the model provides a conceptual view on existing systems and some design insights for future ones.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
Misleading Characteristics of Implied-Superiority Claims (1989)

Abstract Abstract Characteristics of implied-superiority claims that mislead consumers were examined. Claims for four products were investigated using a factorial design to manipulate type of claim (three variations of implied-superiority claims and a noncomparative claim), concreteness of the referent attribute (concrete, vague, and omitted), and brand familiarity (familiar and fictitious brand names). Implied-superiority claims were more misleading than noncomparative claims, as shown by the percentage of subjects who believed that brands described by such claims were superior. Ratings of brand quality and interest in trial were not increased by such claims. Concreteness of referent attributes does not account for these findings; however both the use of indirect comparisons to competitors and the use of familiar brand names contribute to the misleading effects of implied-superiority claims.
The Use of a Decentralized Wireless Sensor Network for CSO Abatement and Control (2007)

EmNet, LLC, the City of South Bend, IN, the University of Notre Dame, and Purdue University have developed CSOnet, an embedded sensor network that provides decentralized real-time control (RTC) for CSO abatement. Unlike conventional centralized RTC systems, CSOnet implements optimal control strategies using a distributed network of microprocessors rather than a massive central computer, which results in a system that is robust, incrementally implementable, cost-effective, and easily integrated into any existing infrastructure. CSOnet was demonstrated during a pilot demonstration, which increased the storage ability of a retention basin by up to 110% and cost 55% less than conventional solutions. Furthermore, in a series of computer simulations, CSOnet was able to reduce the amount of overflow by up to 84% through interceptor optimization, to significantly reduce the number of CSO events, and to prevent dry weather overflows.
The design and synthesis of green emissive iridium( iii ) complexes guided by calculations of the vibrationally-resolved emission spectra (2023)

A key challenge in developing emissive materials for organic light-emitting diodes is to optimize their colour saturation, which means targeting narrowband emitters. In this combined theoretical and experimental study, we investigate the use of heavy atoms in the form of trimethylsilyl groups as a tool to reduce the intensity of the vibrations in the 2-phenylpyridinato ligands of emissive iridium(III) complexes that contribute to the vibrationally coupled modes that broaden the emission profile. An underutilised computational technique, Frank-Condon vibrationally coupled electronic spectral modelling, was used to identify the key vibrational modes that contribute to the broadening of the emission spectra in known benchmark green-emitting iridium(III) complexes. Based on these results, a family of eight new green-emitting iridium complexes containing trimethylsilyl groups substituted at different positions of the cyclometalating ligands has been prepared to explore the impact that these substituents have on reducing the intensity of the vibrations and the resulting reduction in the contribution of vibrationally coupled emission modes to the shape of the emission spectra. We have demonstrated that locating a trimethylsilyl group at the N4 or N5 position of the 2-phenylpyridine ligand damps the vibrational modes of the iridium complex and provides a modest narrowing of the emission spectrum of 8-9 nm (or 350 cm<sup>-1</sup>). The strong correlation between experimental and calculated emission spectra highlights the utility of this computational method to understand how the vibrational modes contribute to the profile of the emission spectra in phosphorescent iridium(III) emitters.
Trends in the Contribution of Genetic Susceptibility Loci to Hyperuricemia and Gout and Associated Novel Mechanisms (2022)

Hyperuricemia and gout are complex diseases mediated by genetic, epigenetic, and environmental exposure interactions. The incidence and medical burden of gout, an inflammatory arthritis caused by hyperuricemia, increase every year, significantly increasing the disease burden. Genetic factors play an essential role in the development of hyperuricemia and gout. Currently, the search on disease-associated genetic variants through large-scale genome-wide scans has primarily improved our understanding of this disease. However, most genome-wide association studies (GWASs) still focus on the basic level, whereas the biological mechanisms underlying the association between genetic variants and the disease are still far from well understood. Therefore, we summarized the latest hyperuricemia- and gout-associated genetic loci identified in the Global Biobank Meta-analysis Initiative (GBMI) and elucidated the comprehensive potential molecular mechanisms underlying the effects of these gene variants in hyperuricemia and gout based on genetic perspectives, in terms of mechanisms affecting uric acid excretion and reabsorption, lipid metabolism, glucose metabolism, and nod-like receptor pyrin domain 3 (NLRP3) inflammasome and inflammatory pathways. Finally, we summarized the potential effect of genetic variants on disease prognosis and drug efficacy. In conclusion, we expect that this summary will increase our understanding of the pathogenesis of hyperuricemia and gout, provide a theoretical basis for the innovative development of new clinical treatment options, and enhance the capabilities of precision medicine for hyperuricemia and gout treatment.
Intensity-referenced and temperature-independent curvature-sensing concept based on chirped fiber Bragg gratings (2005)

An intensity-referenced temperature-independent curvature-measurement technique that uses a smart composite that comprises two chirped fiber Bragg gratings is demonstrated. The two gratings are embedded on opposite sides of the composite laminate and act simultaneously as curvature sensors and as wavelength discriminators, enabling a temperature-independent intensity-based scheme to measure radius of curvature. Also, the system's performance is independent of arbitrary power losses that are induced in the lead fibers to the sensing head. It is demonstrated that the measurement range depends on the relative positions of the chirped fiber Bragg gratings and on their spectral bandwidths. By using two chirped fiber Bragg gratings with bandwidths W1 = 2.8 nm and W2 = 3.7 nm and with central wavelengths at lambda 01 = 1560.3 nm and lambda 02 = 1563.7 nm, we obtained a resolution of 1.6 mm/square root of Hz for the measurement of the radius of curvature (approximately R = 350 mm) over the measurement range 190 mm < R < infinity.
Modulation of Tryptophan Environment in Membrane-Bound Melittin by Negatively Charged Phospholipids:  Implications in Membrane Organization and Function (1997)

Melittin is a cationic hemolytic peptide isolated from the European honey bee, Apis mellifera. Since the association of the peptide in the membrane is linked with its physiological effects, a detailed understanding of the interaction of melittin with membranes is crucial. We have investigated the interaction of melittin with membranes of varying surface charge in the context of recent studies which show that the presence of negatively charged lipids in the membrane inhibits membrane lysis by melittin. The sole tryptophan residue in melittin has previously been shown to be critical for its hemolytic activity. The organization and dynamics of the tryptophan residue thus become important to understand the peptide activity in membranes of different charge types. Wavelength-selective fluorescence was utilized to monitor the tryptophan environment of membrane-bound melittin. Melittin exhibits a red edge excitation shift (REES) of 5 nm when bound to zwitterionic membranes while in negatively charged membranes, the magnitude of REES is reduced to 2-3 nm. Further, wavelength dependence of fluorescence polarization and near-UV circular dichroism spectra reveal characteristic differences in the tryptophan environment for melittin bound to zwitterionic and anionic membranes. These studies are supported by time-resolved fluorescence measurements of membrane-bound melittin. Tryptophan penetration depths for melittin bound to zwitterionic and anionic membranes were analyzed by the parallax method [Chattopadhyay, A., and London, E. (1987) Biochemistry 26, 39-45] utilizing differential fluorescence quenching obtained with phospholipids spin-labeled at two different depths. Our results provide further insight into molecular details of membrane lysis by melittin and the modulation of lytic activity by negatively charged lipids.
Overcoming the Rate-Limiting Reaction during Photoreforming of Sugar Aldoses for H2-Generation (2017)

Photoreforming of sugars on metalloaded semiconductors is an attractive process for H2-generation. However, the reaction proceeds typically with rapidly decreasing rates. We identified that this decrease is due to kinetic constraints rather than to catalyst deactivation. Thus, the nature of the rate-limiting reaction was elucidated by investigation of the reaction pathways and oxidation mechanisms during photoreforming of sugar aldoses on TiO2 decorated with Rh, Pd, or Pt. Using selective isotope labeling it is shown that ring opening of aldoses via direct hole transfer to the chemisorbed oxygenates yields primary formate esters. Under pH-neutral and acidic conditions, formates convert to the consecutive aldose intermediate through light-driven, redox-neutral hydrolysis. The slow kinetics of this step, which requires interaction with negative and positive photogenerated charges, leads to blocking of active sites at the photoanode and enhanced electron–hole recombination. Stable H2-evolution and sugar conversion over time is achieved through alkalinization of the aqueous-phase due to fast OH–-induced hydrolytic cleavage of formate intermediates.
Ambulatory Blood Pressure Monitoring and All-Cause Mortality in Elderly People With Diabetes Mellitus (2009)

In a multiethnic cohort of older people with diabetes (n=1178), we assessed whether ambulatory blood pressure (BP) monitoring improves prediction of all-cause mortality and cardiovascular mortality when added to baseline covariates, including office BP and heart rate (HR). Secondary analyses assessed whether albuminuria may mediate the association of pulse pressure with mortality. The ambulatory arterial stiffness index was calculated as "1-slope" from the within-person regression of diastolic-on-systolic ambulatory BP readings. Mean follow-up was 6.6+/-0.4 years. There were 287 deaths; death certificates were available for 215 deaths (75%), and 110 of them were deemed of cardiovascular cause. Cox models were built incrementally. First, models using clinical and laboratory variables selected albuminuria and office HRs as independent predictors of all-cause and cardiovascular mortality. When ambulatory monitoring data were added, sleep:wake HR ratio and ambulatory arterial stiffness index added significantly to the prediction of all-cause mortality, but only sleep:wake HR ratio added to the prediction of cardiovascular mortality. Office HR and albuminuria retained significance as predictors of both types of mortality. Secondary analyses without adjustment for albuminuria confirmed the predictive value of office HR and sleep/wake HR, whereas 24-hour pulse pressure and sleep systolic BP were also independently predictive of all-cause and cardiovascular mortality, respectively. In conclusion, office HR and albuminuria were strong predictors of mortality. Ambulatory monitoring improved the prediction of risk through its assessment of sleep HR dipping and of ambulatory arterial stiffness index, a measure of the dynamic relationship between systolic and diastolic BPs. Albuminuria may mediate the association between BP and mortality.
Centroid detection in ophthalmic applications (2001)

Monochromatic aberrations of the human eye can be objectively measured with an aberroscope or a Hartmann-Shack sensor, which can calculate the wavefront aberrations using displacements in a grid image. These displacements are determined from the centroid locations of the grid points. Often, in optometry practice, the acquired images are of low resolution and low intensity. Current methods for detecting centroids in such images are essentially based on a Canny-Deriche oriented edge-detecting filter. However, its performance has been found to be insufficient in some clinical applications. We propose an alternative method for detecting centroids in grid images based on watershed transformation. The proposed methodology accurately detects the number of grid points for the subsequent estimation of the centroid locations.
Immunomagnetic Selection of CD8+ Memory Cells for Therapeutic Applications (2011)

Infusion of allogeneic T cells, administered as donor leukocyte infusions (DLI), has widespread acceptance as immunotherapy for relapsed disease after BMT and as a means of increasing donor chimerism in allogeneic recipients experiencing graft resistance. However, recipients of DLI are at risk of GVHD primarily due to the presence of alloreactive CD45RA+ naive T cells in the infused cells and DLI is not an option for patients who develop GVHD post-transplant. Mouse models indicate that GVHD results primarily from naive donor T cells whereas T cells expressing memory phenotypes appear to promote donor chimerism without GVHD. To assess the feasibility of isolating CD8+ memory cells from apheresis collections as an alternative to standard DLI, a tandem immunomagnetic selection strategy was used with CD45RA depletion followed by CD8 enrichment. The resulting cells were predominantly CD8+/CD45RO+/CD44+/CD49d+/CD62L- indicating an effector memory (TEM) subset. Cytokine secretion by in vitro stimulation with third party cells showed the selected cells produced high levels of IFNγ and TNFα but little detectable IL-2, IL-4, or IL10 consistent with the effector memory classification. Post-selection recovery was typically > 200x106 cells providing doses of CD8+ memory cells comparable to their representation in high dose DLI. A clinical trial to assess the effectiveness of these cells to improve donor chimerism in patients showing graft resistance is planned.
Application of Fast Fourier Transform Procedures to Shock and Vibration Data Analysis (1967)

&lt;div class="htmlview paragraph"&gt;This paper discusses the theory of fast Fourier transformation procedures, and their use for shock and vibration data analysis. The basic principles of the “Cooley-Tukey” and “Sande-Tukey” approaches are described, and programming considerations are detailed. The computational efficiency afforded by these procedures is illustrated for specific cases. The application of fast Fourier transformation procedures to the estimation of power and cross-spectra used extensively in shock and vibration analysis is then outlined with emphasis on the practical computational problems which arise.&lt;/div&gt;
Tissue Cutting in Needle Biopsy (2011)

This research advances knowledge in needle cutting of tissue leading to the invention and validation of the enhanced cutting edge (ECE) biopsy needle. Biopsy needle tip cutting edge geometry is defined using analytical models. With these geometrical definitions a mechanistic force model is developed to predict the needle insertion force for a given needle geometry. The force model then leads to the development of the improved ECE needle tip geometry. Needle biopsy is one of the most common medical procedures to cut and remove tissue for pathological diagnosis. Currently little study has focused on hollow needle tissue cutting. This lack of knowledge has led to the use of biopsy needles and devices that are inefficient at cutting tissue, thereby hindering the accuracy of the diagnosis, increasing the discomfort to the patient, and lengthening the procedure time. This dissertation directly fills this void in hollow needle tissue cutting knowledge to improve the yield of biopsy and advance the understanding of hollow needle tissue cutting in biopsy. This study is conducted in four topics that build on each other to reach the ultimate goal of developing the novel ECE biopsy needle. First, analytical models of needle geometry are developed for identification of inclination angle, normal rake angle, needle tip insertion length, and needle tip area on a variety of flat plane and curved needle tips. Second, oblique tissue cutting is studied through blade and needle tissue cutting experiments and three analytical models are developed to describe tissue flow angle and needle contact length. Third, a general hollow needle insertion force model is developed to predict needle insertion force. Fourth, a novel ECE needle tip is developed based on positive geometrical characteristics discovered by the force model for cutting tissue. This ECE needle is validated against a regular style needle and shown to produce longer biopsy sample lengths. This research aims to improve the procedure of needle biopsy through increasing fundamental knowledge in needle cutting mechanics and developing the improved needle geometry of the ECE needle. This research can lead to more accurate biopsy diagnosis, lower patient discomfort, and shorter procedure time.
Identification of new DNA i-motif binding ligands through a fluorescent intercalator displacement assay (2017)

i-Motifs are quadruplex DNA structures formed from sequences rich in cytosine and held together by intercalated, hemi-protonated cytosine-cytosine base pairs. These sequences are prevalent in gene promoter regions and may play a role in gene transcription. Targeting these structures with ligands could provide a novel way to target genetic disease but there are very few ligands which have been shown to interact with i-motif DNA. Fluorescent intercalator displacement (FID) assays are a simple way to screen ligands against DNA secondary structures. Here we characterise how thiazole orange interacts with i-motif DNA and assess its ability for use in a FID assay. Additionally, we report FID-based ligand screening using thiazole orange against the i-motif forming sequence from the human telomere to reveal new i-motif binding compounds which have the potential for further development.
ChemInform Abstract: A Formal Synthesis of (‐)‐Cephalotaxine. (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.
Key agreement over wireless fading channels with an active attacker (2010)

The problem of establishing a key over a wireless fading channel in the presence of an active attacker is considered. A key agreement protocol that combines the existing source model approach and channel model approach is adopted. First, the attacker's optimal attack strategy for this protocol is characterized. Then, the rate of the key that can be generated under this attack strategy is quantified. It is shown that, unlike the corresponding situation in wireline communications, it is possible to establish a key in the presence of an active attacker in wireless fading channels.
Interval-based reconstruction for uncertainty quantification in PET (2017)

A new directed interval-based tomographic reconstruction algorithm, called non-additive interval based expectation maximization (NIBEM) is presented. It uses non-additive modeling of the forward operator that provides intervals instead of single-valued projections. The detailed approach is an extension of the maximum likelihood-expectation maximization algorithm based on intervals. The main motivation for this extension is that the resulting intervals have appealing properties for estimating the statistical uncertainty associated with the reconstructed activity values. After reviewing previously published theoretical concepts related to interval-based projectors, this paper describes the NIBEM algorithm and gives examples that highlight the properties and advantages of this interval valued reconstruction.
Dehydrogenative Coupling of a Tertiary Silane Using Wilkinson's Catalyst (2016)

Abstract Invited for the cover of this issue is the group of Miguel A. Huertos at Universidad del País Vasco, San Sebastián, Spain. The cover image shows the dehydrocoupling of a tertiary silane catalyzed by Wilkinson's catalyst. The hydrosilane used as substrate in this reaction has two thioether moieties, which help synthesize an active species in the catalytic cycle, such as the silylhydridorhodium(III) complex also shown.