gebhart/patrepeval huggingface dataset:
Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy (2013)

The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.
Laser diode thermal vaporization ICP MS (2011)

The new sample introduction method LDTV ICP MS does not require an expensive high-energy pulse laser, because the technique employs a low-cost NIR diode laser which makes it a promising alternative to nebulizers. Defined submicroliter volumes of samples are deposited on a suitable sample carrier with an absorber. The limits of detection of Co, Ni, Zn, Mo, Cd, Sn and Pb deposited on the preprinted paper were found to be in the range of 4 – 300 pg. Applicability was demonstrated on determination of lead in whole blood and tin in canned food. Using a multielemental calibration set prearranged on the carrier, LDTV ICP MS provided rapid and reproducible quantitative analysis of metals. The advantages of LDTV are easy sample archiving, low consumption of sample solution, transportation and simplicity of sample preparation.
Molecular photoionization cross sections by the Lobatto technique. I. Valence photoionization (1994)

A method for the calculation of electronic continuum wave functions is presented which is based on the logarithmic derivative version of the Kohn (LDK) variational principle. The variational principle is cast into algebraic form by introducing a finite basis set that consists of spherical harmonic Gaussian-type functions (GTOs) and of Lobatto shape functions with the latter representing the translational part of the basis. A local effective potential which is obtained from density functional theory results in fairly accurate photoionization cross sections. Also studied are asymptotic corrections to the effective potential for the photoelectron which, in many cases, lead to improved results. The Lobatto procedure is applied to the diatomics N2 and CO and to benzene which may be regarded as a prototype for larger non spherical symmetric systems for which the method is targeted. For the two diatomics, results in excellent agreement with experiment have been found. For benzene the results are compared to those obtained by the Stieltjes–Tchebychev (ST) imaging technique and by the continuum multiple scattering (CMS) method which both have been applied to similar effective local potentials. Comparison with the ST imaging technique shows that the LDK Lobatto (LDKL) method provides qualitatively similar results, but the LDKL cross sections are of higher resolution and allow a more detailed analysis because of the explicit determination of the continuum wave function. For most of the valence orbitals of benzene the CMS method does not lead to satisfactory agreement with experiment due to the well-known deficiencies of this technique. The LDKL method implemented with a combined basis set does not suffer from the limitations of the ST and the CMS methods, but remains applicable to larger-size molecules.
Seasonal variation in colony size of Brazilian free-tailed bats at Carlsbad Cavern based on thermal imaging (2010)

The colony of Brazilian free-tailed bats (Tadarida brasiliensis) at Carlsbad Cavern, New Mexico, is a wellknown example of this highly gregarious and conspicuous species in North America. For nearly a century researchers have tried to estimate the size of this colony, but different census methods and lack of repeatability have resulted in questionable estimates that have given rise to poorly understood but highly popularized, longterm population trends for this migratory species. In this study we present accurate seasonal estimates of colony size based on a recently developed census method-thermal infrared imaging and computer vision analysis. The size of the colony was estimated several times monthly from March through October 2005. Our estimates range from 67,602 to 793,838 bats, values that are orders of magnitude lower than the largest historic estimates. Consecutive estimates of nightly emergences show fluctuations of as many as 291,000 individuals, indicating that colony composition is considerably more dynamic than previously thought. Our results, combined with a quantitative analysis of emergence behavior, question the validity of early historic estimates that millions of bats once roosted in this cave and suggest that the long-term pattern of decline reported for this species might not be as severe as currently thought.
Biological Day-to-Day Variation and Daytime Changes of Testosterone, Follitropin, Lutropin and Oestradiol-17β in Healthy Men (1998)

Information on biological day-to-day variation is needed for detecting within-subject changes over time. In this study the daytime changes and the biological day-to-day variation of serum testosterone, follitropin, lutropin and oestradiol-17beta concentrations were investigated in 31 healthy males. To analyse daytime changes, blood specimens were taken at 0800 h, 1200 h, 1600 h and 2000 h during one day (n=31) and two days (n=8). The day-to-day variation was analysed from blood specimens collected at 0800 h on days 1 and 2 (n=31) and additionally on days 3, 4, 6 and 9 (n=8). The evaluation of the day-to-day variation was based on calculations of the within-subject (CVA+I) and between-subject (CV(G)) coefficients of variation. When the within-subject day-to-day variances were not too heterogeneous, they were used for the calculation of 95 % reference change limits. Serum testosterone and oestradiol-17beta concentrations showed a significant daytime variation; testosterone had higher serum concentrations at 0800 and 1200 h. A peak in the serum concentration of oestradiol-17beta occurred at 1200 h with a decrease towards the evening. There were no clear daytime changes in the serum concentrations of follitropin or lutropin. For different analytes the reference change limits were: serum testosterone +/- 32.0 %, serum follitropin +/- 24.1 % and serum oestradiol-17beta +/- 38.3 %. The reference change limit was not calculated for serum lutropin, as a high degree of heterogeneity and individuality was found. The interpretation of the results of hormone measurements requires recognition of the biological daytime and day-to-day changes of hormones. The reference change limits determine what changes are significant when monitoring the patient.
Reaction of 4‐hydroxy‐5‐oximino‐3‐thiophenecarboxylates with hydrazines. Formation of pyrazolylthiohydroxamic acids (1997)

Abstract The reactions of 4‐hydroxy‐5‐oximino‐3‐thiophenecarboxylates with hydrazine and substituted hydrazines have been investigated. The products of the reactions have been shown to be pyrazole‐3‐ or 5‐thiohydroxamic acids rather than the hydrazones previously described by Benary and Silberstrom. Two alternate mechanisms are proposed which account for the regiochemical outcome. The structures of the pyrazole‐3‐ and 5‐thiohydroxamic acids and corresponding nitriles have been proven by independent synthesis, comparison to known compounds, and by proton and carbon magnetic resonance and long range HETCOR experiments.
Computer‐aided (<i>in silico</i>) approaches in the mode‐of‐action analysis and safety assessment of Ostarine and 4‐methylamphetamine (2013)

From the two case studies, we showed that in silico target prediction appears to have potential in assessing new psychoactive compounds where experimental data are scarce. The applicability domain of target predictions when applied to psychoactive compounds needs to be established in future work.
Detection of electromyographic signals from facial muscles with neural networks (2006)

The goal of this research was to investigate neural network-based methods to be applied in the processing of biomedical signals. We developed a neural network-based method for the detection of voluntarily produced changes in facial muscle action potentials. Electromyographic signals were recorded from the corrugator supercilii and zygomaticus major facial muscles. The facial muscle action potentials of thirty subjects were measured while they performed a series of voluntary contractions of these muscles. Wavelet denoising or digital bandpass filtering was applied to the preprocessing of the signals. A neural network was exploited for an offline classification of various phases of these signals. The results show that the neural network-based technique developed functioned very well, producing a reliable recognition accuracy of 96 to 99%. Because of these promising results, we will proceed in the development of this method for real-time applications that benefit from the analysis of electromyographic signals.
Cascade particle filter for human tracking with multiple and heterogeneous cameras (2009)

In this paper, we propose a stochastic method for human tracking with heterogeneous cameras. Our tracking system employs two kinds of cameras, a foveated wide-angle lens and three network cameras. The tracking algorithm is based on cascade particle filter (CPF) involving two different weightings of particles. At the first stage of CPF, each particle is weighted by ground plane occupancy. At the second stage of CPF, each particle is weighted by similarity between color histograms. Each weighting utilizes an imaging-feature of each camera. Experimental results confirmed that the proposed method succeeded in human tracking.
Refining Retinoids with Heteroatoms (2002)

Retinoids are a group of synthetic compounds designed to refine the numerous biological activities of retinoic acid into pharmaceuticals for several diseases, including cancer. Designs that conformationally-restricted the rotation of the structures resulted in arotinoids that were biologically active, but with increased toxicity. Incorporation of a heteroatom in one cyclic ring of the arotinoid structures drastically reduced the toxicity, while retaining biological activity. Clinical trials of a heteroarotinoid, Tazarotene, confirmed the improved chemotherapeutic ratio (efficacy/toxicity).
Growth and Reproductive Performance of Heifers Overwintered in Range or Drylot Environments (1992)

Replacement heifers ( Bos taurus ) are usually placed in drylot following weaning to provide proper nutritional management. Young livestock learn grazing skills from adults before weaning. Maintaining familiarity with the grazing environment may improve retention of these grazing skills, and thus improve subsequent productivity. We evaluated the hypothesis that returning heifers to range during the winter following weaning would improve subsequent productivity. During two consecutive years, 113 and 128 spring‐born heifers, respectively, were allotted to two groups each in drylot and on dormant native range. Hay was fed ad libitum to all four groups of heifers throughout the winter. Hay consumption was recorded for each group. Following winter in these environments, drylot groups were moved to range in early May. Heifer growth was measured during both winter and the subsequent summer. Puberty at initiation of breeding, pregnancy rate, and day of conception were determined. Average daily gain (ADG) exhibited a year × environment × season interaction ( P < 0.01). Winter ADG was similar in both environments the 1st yr, but greater in drylot during the 2nd yr. Summer ADG was greater for heifers wintered on range in both years. An environment × weigh‐date interaction ( P 0.01) for weight indicated that range heifers were lighter in the spring, but were heavier by the end of summer grazing. Thus, range heifers not only compensated for reduced winter ADG, but also displayed improved subsequent growth. Hay consumption exhibited a year × environment interaction ( P × 0.01). Range heifers used 185 and 41% less hay during the 1st and 2nd yr, respectively. Puberty, pregnancy, and day of conception were all similar ( P × 0.10). Summer growth responses supported the hypothesis that placement of weaned heifers back on rangeland would improve subsequent performance. This response may be the result of increased retention of grazing skills needed for optimal grazing efficiency of range forage. Additionally, reproductive performance was not compromised by returning heifers to rangeland rather than drylot management.
Zusammenfassung (1958)

Es wird eine neue, unmittelbar messende spektrometrische Apparatur zur Analyse von Gasgemischen beschrieben. Die Gase werden dabei mit einem elektrodenlosen Hochfrequenzfeld angeregt und die Intensität der Emission gemessen. Es werden keine Anforderungen an die Temperaturkonstanz gestellt.
[Functional state of the lower esophageal sphincter in cardiospasm]. (1978)

In this paper two subset line properties are introduced; the difference concerns the domain of the end points of the line segments under consideration, viz. Q2 and Z2 respectively. For both properties, a recursive and a nonrecursive algorithm to generate raster line segments are derived. All algorithms use integer arithmetic only. The accuracy of the algorithms in representing lines will be discussed, as well as their time complexity.
Effects of Metal Defects on Positive Ion Emission from Heated Iron Filaments (1964)

The positive ion current emitted by heated filaments of high-purity Fe displayed sharp maxima when the metal passed through the structural transformation temperature. The height of the maxima varied with previous flashing temperatures and with the direction of approach to the transformation. Plastic deformation also produced maxima in the positive ion current after a temperature-dependent time delay; the peak height was approximately proportional to strain. Electron emission from the same filaments was unaffected by these factors. The results suggest that the positive ion emission from flash-cleaned Fe filaments is not surface controlled and they seem to require internal rate controlling mechanisms which involve diffusion of the impurity species to the surface along high diffusivity paths.
Impact ionization and positive charge formation in silicon dioxide films on silicon (1992)

Positive charge formation and its possible relationship to impact ionization in silicon dioxide have been controversial issues for many years. In this study, band-gap ionization due to the development of a high-energy tail in the hot-electron energy distribution is shown to occur in films thicker than 20.0 nm at fields higher than 7 MV/cm. This process is demonstrated to ‘‘directly’’ account for hole currents in the substrate circuit of n-channel field-effect transistors and for the observation of positively trapped charges accumulating at the substrate-silicon/silicon-dioxide interface at low injected-carrier fluences (less than 0.001 C/cm2) before the onset of trap creation.
Computer optimized adaptive suspension system having combined shock absorber/air spring unit (1985)

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Deuterated Cholesterol Uptake Revealed With Stimulated Raman Microscopy (2015)

Cholesterol is involved in multiple vital processes, thus in multiple diseases. Synergies between coherent Raman microscopy and deuterated compounds provide the ultimate tool towards live visualization of cholesterol pathways.
Acoustic signals of nonthermal origin from high energy protons in water (1980)

Acoustic pulses generated by the passage of 30-GeV protons through water show evidence for the presence of a nonthermal source. In addition to the bipolar leading-compression signal expected from thermal shock, a tripolaf leading-rarefaction component is observed. This component is dominant at 4°C, where the thermal signal should vanish. A space-charge effect may be the source of this component, since other proposed mechanisms leading to tripolar pulses should give a leading-compression signal.
The occurrence of retinol and carotenoids in human subretinal fluid (1998)

There is a substantial amount of retinol and lutein in subretinal fluid. The high proportion of lutein and very low amount of beta-carotene in the subretinal fluid support the occurrence of a highly selection transport mechanism of lutein from the blood to the retina.
Klinische Pharmakologie von Heparinen (1992)

Zusammenfassung Ziel klinisch pharmakologischer Studien von Heparinen sind die Analysen der Bioverfügbarkeit und des Metabolismus. Die Untersuchungen erstrecken sich zum einen auf nicht modifizierte und zum anderen auf modifizierte Heparine und verwandte Substanzen. Neue Nachweisverfahren haben die Bedeutung der Hemmung der Faktor-Xa-Aktivität, des Feed-back loop und der Freisetzung des Extrinsic pathway inhibitor (jetzt: Tissue factor pathway inhibitor) herausgestellt. Untersuchungen zur Neutralisation mit Protaminchlorid legen eine Freisetzung von Mukopolysacchariden durch Heparine im Körper nahe. Chemische Modifikationen von Heparinen und verwandten Substanzen geben eine Aussicht auf bessere Nachweisverfahren, alternative Applikationsformen, spezifischere Wirkungen und neue Anwendungsgebiete.
Synthesis and Characterization of Starch Acetates with High Substitution (2004)

ABSTRACT Acetylation of high‐amylose (70%) maize starch to high degree of substitution (DS) was studied by reacting starch with acetic anhydride using 50% aqueous NaOH as the catalyst. DS increased with increasing reaction times and increasing ratios of acetic anhydride to starch. Reaction efficiency (RE) increased with longer reaction times and decreased with increases in the ratios of acetic anhydride to starch for extended reaction times. Increasing the amount of NaOH increased both DS and RE. A series of starch acetates with DS values of 0.57–2.23 were prepared and their crystalline structures, chemical structures, thermal stability, and morphological properties were investigated. After acetylation, and as DS increased from 0.57 to 2.23, the crystalline structures of starch steadily disappeared. The carbonyl group's peak at 1,740 cm ‐1 appeared in the FTIR spectra. The intensity of this peak increased with a decrease in the peak intensity of the hydroxyl groups at 3,000‐3,600 cm ‐1 , indicating that the hydroxyl groups on starch were replaced by the acetyl groups. Thermal stability of starch acetates increased. The smooth surface of the starch granules became rough with acetylation. Further acetylation led to the loss of the starch granules and the formation of beehive‐ and fibrous‐like structures.
Speed-Controlled Molecular Shuttles (2002)

Five potential molecular shuttles based on degenerate [2]rotaxanes - wherein the ring component is a bis-1,4-phenylene[34]crown-10 and the dumbbell components are terminated by tetraarylmethane (slippage) stoppers and contain two identical bipyridinium recognition sites and a central 1,3-phenylene unit carrying a CH 2 OR (R = Me, Et, Ph, i-Pr, and t -Bu) substituent on its C-5 position - have been prepared by acylating the parent hydroxymethyl derivative with the appropriate reagents. Dynamic 1 H NMR spectroscopy, carried out on these five potential molecular shuttles in CD 3 CN solutions, has revealed average Gibbs energy barriers to shuttling of 11.5, 12.0, 14.6, and 14.8 kcal mol -1 for the [2]rotaxanes where R = Me, Et, i-Pr, and Ph, respectively. For the [2]rotaxane where R = t -Bu, the Gibbs energy barrier to shuttling must exceed 17.2 kcal mol -1 .
Survival Outcomes for Patients With T3N0M0 Squamous Cell Carcinoma of the Glottic Larynx (2017)

Current management of T3N0M0 glottic laryngeal cancer relies largely on RT-based organ preservation approaches. The present study substantiates randomized clinical trial data supporting the use of RT-based organ preservation approaches for patients with T3N0M0 glottic laryngeal cancer without compromising OS.
IQGAP1 restrains T‐cell cosignaling mediated by OX40 (2019)

A costimulatory signal from the tumor necrosis factor receptor (TNFR) family molecule OX40 (CD134), which is induced on activated T cells, is important for T-cell immunity. Aberrant OX40 cosignaling has been implicated in autoimmune and inflammatory disorders. However, the molecular mechanism by which the OX40 cosignaling regulates the T-cell response remains obscure. We found that OX40 associated with a scaffold protein, IQ motif-containing GTPase-activating protein 1 (IQGAP1) after ligation by its ligand OX40L. Naïve CD4<sup>+</sup> T cells from Iqgap1<sup>-/-</sup> mice displayed enhanced proliferation and cytokine secretion upon receiving OX40 cosignaling. A C-terminal IQGAP1 region was responsible for its association with OX40, and TNFR-associated factor 2 (TRAF2) bridged these two proteins. The enhanced cytokine response in Iqgap1<sup>-/-</sup> T cells was restored by the expression of the C-terminal IQGAP1. Thus, the IQGAP1 binding limits the OX40 cosignaling. Disease severity of experimental autoimmune encephalomyelitis (EAE) was significantly exacerbated in Iqgap1<sup>-/-</sup> mice as compared to wild-type mice. Additionally, recipient mice with Iqgap1<sup>-/-</sup> donor CD4<sup>+</sup> T cells exhibited significantly higher EAE scores than those with their wild-type counterparts, and OX40 blockade led to a significant reduction in the EAE severity. Thus, our study defines an important component of the OX40 cosignaling that restricts inflammation driven by antigen-activated T cells.
Acceptability and Quality of Experience in over the top video (2015)

Consumer acceptance is of great interest in the adoption of novel multimedia products and services. A number of factors can greatly influence the customer experience during a video session, impacting the acceptability of the product or service. Factors such as the Technical Quality (TQ) which covers the technical aspects of the signal quality can be controlled from the network provider. On the other hand, the network provider has no control on the subject's level of interest in a video, the Content Quality (CQ). Together TQ and CQ influence the Overall eXperience (OX) of the subject and, in the case of Over The Top (OTT) video, in a video session. In this paper, we present results from a user subjective study in which the impact of TQ and OX on the acceptability was investigated for OTT video sessions. To minimize the CQ impact on OX, the videos were carefully selected to have relatively neutral content. We assess the impact of TQ and OX on acceptability for videos containing impairment and failure events during lifecycle, thus affecting Accessibility, Retainability and Integrity. Our experimental results indicate that TQ and OX have a strong impact on acceptability.