gebhart/patrepeval huggingface dataset:
Temperature dependence of polyhedral cage volumes in clathrate hydrates (2003)

The polyhedral cage volumes of structure I (sI) (carbon dioxide, methane, trimethylene oxide) and structure II (sII) (methaneethane, propane, tetrahydrofuran, trimethylene oxide) hydrates are computed from atomic positions determined from neutron powder-diffraction data. The ideal structural formulas for sI and sII are, respectively, S 2 L 6 · 46H 2 O and S 16 L' 8 · 136H 2 O, where S denotes a polyhedral cage with 20 vertices, L a 24-cage, and L' a 28-cage. The space-filling polyhedral cages are defined by the oxygen atoms of the hydrogen-bonded network of water molecules. Collectively, the mean cage volume ratio is 1.91 : 1.43 : 1 for the 28-cage : 24-cage : 20-cage, which correspond to equivalent sphere radii of 4.18, 3.79, and 3.37 Å, respectively. At 100 K, mean polyhedral volumes are 303.8, 227.8, and 158.8 Å 3 for the 28-cage, 24-cage, and 20-cage, respectively. In general, the 20-cage volume for a sII is larger than that of a sI, although trimethylene oxide is an exception. The temperature dependence of the cage volumes reveals differences between apparently similar cages with similar occupants. In the case of trimethylene oxide hydrate, which forms both sI and sII, the 20-cages common to both structures contract quite differently. From 220 K, the sII 20-cage exhibits a smooth monotonic reduction in size, whereas the sI 20-cage initially expands upon cooling to 160 K, then contracts more rapidly to 10 K, and overall the sI 20-cage is larger than the sII 20-cage. The volumes of the large cages in both structures contract monotonically with decreasing temperature. These differences reflect reoriented motion of the trimethyelene oxide molecule in the 24-cage of sI, consistent with previous spectroscopic and calorimetric studies. For the 20-cages in methane hydrate (sI) and a mixed methaneethane hydrate (sII), both containing methane as the guest molecule, the temperature dependence of the 20-cage volume in sII is much less than that in sI, but sII is overall larger in volume. PACS Nos.: 82.75, 61.66H, 65.40D, 61.12
Mass spectra of some 1‐substituted‐4‐acetoacetyl‐3‐methylpyrazol‐5‐ols (1988)

Abstract The fragmentation of 1‐phenyl‐, l‐(2′‐pyridyl)‐ and 1‐(4′‐methyl‐2′‐quinolyl)‐4‐acetoacetyI‐3‐methyIpyrazol‐5‐ols (compounds 1, 2 and 3, respectively) on electron impact has been studied and the major processes interpreted. The common feature in the mass spectra of these compounds is the loss of ketene, acetonyl radical, acetone and two molecules of ketene from the molecular ion. Whereas the ion generated after the last process, which corresponds to 1‐substituted‐3‐methyIpyrazol‐5‐ols, loses methyl cyanide in the case of 1, similar ions in the case of 2 and 3 lose Ċ 2 HO moiety, necessitating an intramolecular hydrogen transfer followed by ring fission and subsequent loss of methyl cyanide. All these and other related processes have been substantiated with the help of accurate mass measurements of the fragment ions and B/E linked‐scan spectra.
Electrical investigation of the silicon/diamond interface (1997)

A new method for measuring the interface properties, using diamond terminated silicon p-n diodes, is used to quantify the electrical quality and to determine the conduction mechanism of the silicon ...
Enumeration and Isolation of Rabbit T and B Lymphocytes by Using Antibody-Coated Erythrocytes (1976)

Rosette formation with antibody-coated erythrocytes (Ab-E) was employed for the enumeration and isolation of rabbit B cells (Ig+T-) and T cells (Ig-T+). The cells bearing surface Ig (Ig+ cells) were enumerated by a direct immunocytoadhesion technique utilizing anti-rabbit IgG antibody-coated erythrocytes (Ab-E). To enumerate cells bearing thymus cell antigen (T+ cells), an indirect rosette technique was used in which lymphocytes were first sensitized with guinea pig anti-rabbit thymus cell antiserum and then rosetted with anti-guinea pig IgG Ab-E. To demonstrate the specificity of the anti-thymus cell antiserum, a 51Cr radioimmunoassay for counting rosettes was employed along with visual counting to enumerate Ig+ and T+ cells in lymph node cell populations. When Ig+ and T+ lymph node cells were rosetted simultaneously with sheep and human erythrocytes, no mixed rosettes (less than 1%) were observed. Ficoll-Hypaque gradient centrifugation was used to obtain purified Ig+T- and Ig-T+ cells by removing rosetted T+ and Ig+ cells, respectively. The purity of isolated Ig-T+ cells was indicated by 94 to 95% indirect rosetting with anti-thymus cell antiserum and by 0 to 3% direct rosetting with anti-rabbit IgG Ab-E. The purity of isolated Ig+T- cells was indicated by 90 t0 94% direct rosetting with anti-rabbit IgG Ab-E and by 2 to 3% indirect rosetting with anti-thymus cell antiserum. The percentage of Ig+T- and Ig-T+ cells were determined in peripheral blood and in various lymphoid organs. The isolated Ig+T- and Ig-T+ cells were also characterized by their responses to mitogens. Thus, nearly pure Ig+T- and Ig-T+ cells were isolated by "negative selection," which should minimize functional changes of the cells, and thereby facilitate the study of their biologic properties, e.g., their response to mitogens.
Exclusion and Inclusion: A Model Agnostic Approach to Feature Importance in DNNs (2021)

Deep Neural Networks in NLP have enabled systems to learn complex non-linear relationships amongst words and phrases. Yet, one of the major bottlenecks for leveraging DNNs for real world applications is their characterization as black boxes. To solve this problem, we introduce a novel model agnostic algorithm which calculates phrase-wise importance of input features. We showcase generalizability of our method to a diverse set of tasks, by carrying out experiments for both Regression and Classification. We also observe that our approach works for short and long texts and is robust to outliers, implying that it captures the essential aspects of the input.
A strategy to obtain microbial control during larval development of marine fish (2020)

The poor reproducibility in terms of survival and growth during both the yolk sac and the first feeding period, is partly attributed to negative interactions between larvae and bacteria. A strategy to obtain and maintain microbial control during larval stages of marine fish is presented. The strategy is based on three different elements that include non-selective reduction of bacteria, selective control of bacterial composition in water and colonizing the larvae, and enhancement of the ability of larvae to sustain bacteria in the environment. Presented experiments demonstrate the possible benefits of applying the different elements in larval rearing. Application of these methods can substantially improve both average survival and growth, and reproducibility between replicates. A combination of the different elements in an overall strategy may be a key factor improving both growth, survival and reproducibility during cultivation of marine larvae. Limitations of the strategy are discussed.
Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime Catalysts (2014)

We report four photocatalytically active cobaloxime complexes for light-driven hydrogen evolution. The cobaloxime catalysts are sensitized by different meso-pyridyl boron dipyrromethene (BODIPY) chromophores, bearing either two bromo- or iodo-substituents on the BODIPY core. The pyridine linker between the BODIPY and cobaloxime is further modified by a methyl substituent on the pyridine, influencing the stability and electronic properties of the cobaloxime catalyst and thus the photocatalytic efficiency of each system. Four cobaloxime catalyst complexes and three novel BODIPY chromophores are synthesized and characterized by absorption, fluorescence, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and electrochemistry. Crystal structures for the BODIPY-cobaloxime complexes 2 and 3 are presented. In contrast to the photocatalytically inactive, nonhalogenated reference complex 1, the four newly reported molecules are active for photocatalytic hydrogen evolution, with a maximum turnover number (TON) of 30.9 mol equiv of H2 per catalyst for the meso-methylpyridyl 2,6-diiodo BODIPY-sensitized cobaloxime complex 5. We conclude that accessing the photoexcited triplet state of the BODIPY chromophore by introducing heavy atoms (i.e., bromine or iodine) is necessary for efficient electron transfer in this system, enabling catalytic hydrogen generation. In addition, relatively electron-donating pyridyl linkers improve the stability of the complex, increasing the overall TON for hydrogen production.
Synthesis and structural study of (PPN)2[Fe4Ru2(CO)22][PPN = bis(triphenylphosphine)iminium cation]. A cluster containing vertex-connected triangles (1986)

Reaction of (PPN)2[Fe3(CO)11][PPN = bis(triphenylphosphine)iminium cation] with Fe2Ru(CO)12 gives the hexanuclear dianion [Fe4Ru2(CO)22]2–; X-ray structural analysis shows that this dianion exhibits an unusual arrangement of vertex-connected triangles.
Acetylcholinesterase mutants in drosophila and their effects on the structure and function of the cental nervous system (1980)

Mutations that eliminate acetylcholinesterase (AChE) activity were used to study the effects of disrupted acetylcholine metabolism on the form and function of the central nervous system in Drosophila melanogaster. Mutants in the Ace gene, which have no AChE activity, usually die in early development, but the postembryonic effects of this lesion can be studied in genetic mosaics, or with conditional mutants. Adult mosaics, which expressed Ace mutations in part of their CNS, exhibited morphological defects in any ganglionic neuropile whose cells were mutant. The defects included reduction in ganglionic volume, a condensed appearance, and for a very large clone, degeneration. Examination of many such mosaics indicated that small clones restricted to one side of the CNS were not usually lethal. However, mosaics with large clones, with clones on either side of the posterior slope of the protocerebrum, or with clones encompassing symmetrical structures on both sides of the CNS rarely survived to adulthood. Mosaics with AChE-null tissue on either side of the optic lobes or the posterior-inferior protocerebrum had marked deficits in optomotor behavior, although they were outwardly normal in their movement and posture. Mosaics with Ace mutant tissue in the first-order optic lobe, the lamina, lacked a synaptic component of the electroretinogram, the "off" transient. Tests of courtship behavior revealed that AChE mosaics with mutant clones in the superior protocerebrum were often capable of demonstrating male courtship. However, their behavior was quantitatively and perhaps qualitatively deficient. In order to study critical periods for the effects of mutant AChE, temperature-sensitive mutations of the Ace gene were isolated. Flies bearing certain of these new mutations produced AchE activity that was thermolabile in vivo and in vitro. The critical period during which the mutants were most susceptible to conditional lethality was late in embryogenesis.
A Semi-deterministic Approach for Clipping Noise Mitigation in DCO-OFDM Systems (2019)

High peak to average power ratio (PAPR) is a problem in orthogonal frequency division multiplexing (OFDM) based communication systems. High PAPR introduces nonlinearity due to limited dynamic ranges of analog components. In case of visible light communication (VLC) it is more severe due to limited working range of light emitting diodes (LEDs). Clipping is often the simplest way to solve this problem. But it comes at a price of added clipping noise component to the signal. Clipping noise restricts the minimum attainable bit error rate (BER). A meta-data based semi-deterministic time domain approach is studied to reduce the clipping noise at the receiver. Simulation results show that clipping noise can be reduced with a simple algorithm compromising data rate by a small margin. The proposed algorithm can be applied without any restrictions on the OFDM parameters.
Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation (2013)

We propose predictive performance criteria for nonlinear regression models without cross-validation. The proposed criteria are the determination coefficient and the root-mean-square error for the midpoints between k-nearest-neighbor data points. These criteria can be used to evaluate predictive ability after the regression models are updated, whereas cross-validation cannot be performed in such a situation. The proposed method is effective and helpful in handling big data when cross-validation cannot be applied. By analyzing data from numerical simulations and quantitative structural relationships, we confirm that the proposed criteria enable the predictive ability of the nonlinear regression models to be appropriately quantified.
LP MOCVD growth optimisation of InAlN/GaN heterostructures on sapphire and SiC subsrates for HEMT application M-A di (2007)

International audience
Electrically injected single-defect photonic bandgapsurface-emitting laserat room temperature (2000)

An electrically injected defect-mode photonic bandgap microcavity surface-emitting laser at room temperature is demonstrated for the first time. 931 nm lasing is observed under pulsed excitation conditions, with a threshold current of 300 µA. Near- and far-field modal characteristics of the emission confirm lasing from the defect-related microcavity in the photonic bandgap crystal.
An Enantioselective Construction of the ABC System of Taxol (1998)

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTAn Enantioselective Construction of the ABC System of TaxolGilbert Stork, Kei Manabe, and Longbin LiuView Author Information Department of Chemistry, Columbia University New York, New York 10027 Cite this: J. Am. Chem. Soc. 1998, 120, 6, 1337–1338Publication Date (Web):January 30, 1998Publication History Received13 October 1997Published online30 January 1998Published inissue 1 February 1998https://pubs.acs.org/doi/10.1021/ja973559ghttps://doi.org/10.1021/ja973559grapid-communicationACS PublicationsCopyright © 1998 American Chemical SocietyRequest reuse permissionsArticle Views980Altmetric-Citations21LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information SUBJECTS:Alcohols,Alkyls,Chemical structure,Lactones,Stereochemistry Get e-Alerts
Protein modification by SUMO, a small ubiquitin‐like modifier (2007)

Ubiquitin (Ub) and ubiquitin‐like (Ubl) pathways utilize distinct enzymes to activate Ub/Ubl modifiers for conjugation to protein substrate lysine residues. We are characterizing the biochemical and structural properties for enzymes and substrates in the SUMO pathway (small ubiquitin‐like modifier), including SUMO proteases, the E1 activating enzyme, the E2 conjugating protein, and E3 ligases. E2 conjugating proteins and E3 ligases ensure specificity and enhance conjugation in Ub/Ubl pathways. Several SUMO E3s have been identified to date that include a unique class of RING‐type E3s and E3s unrelated to either HECT or RING E3 families. Recent work has focused on characterization of E2‐ and E3‐mediated conjugation and SUMO protease activities, the results of which will be discussed. Supported in part by a grant from the National Institutes of Health (GM65872) and the Rita Allan Foundation (C.D.L.)
Inactivation of porcine heart cytoplasmic malate dehydrogenase by pyridoxal 5'-phosphate. (1976)

Pyridoxal 5'-phosphate (pyridoxal-5'-P) has been found to act as a bifunctional reagent during the inactivation of porcine heart cytoplasmic malate dehydrogenase (L-malate: NAD+ oxidoreductase, EC 1.1.1.37). The biphasic kinetics and X-azolidine-like structure formed were similar to those observed for mitochondrial malate dehydrogenase (Wimmer, M.J., Mo, T., Sawyers, D.L., and Harrison, J.H. (1975) J. Biol. Chem. 250, 710-715). In the cytoplasmic enzyme, however, irreversible inactivation representing X-azolidine formation was found to be the dominant characteristic of the interaction with pyridoxal-5'-P. Spectral evidence indicated that at total inactivation 2 mol of pyridoxal-5'-P were incorporated per mol of enzyme or one pyridoxal-5'-P per enzymatic active site. The presence of NADH protected the enzyme from inactivation suggesting interaction of pyridoxal-5'-P at or near the enzymatic active centers of this enzyme. Fluorometric titrations indicated that pyridoxal-5'-P-inactivated enzyme failed to bind NADH or at least failed to bind NADH in the same fashion as native enzyme.
Interstage backmixing of an aerated multistage, mechanically‐agitated, compartmented column (1998)

Abstract The interstage backmixing in a multistage, mechanically‐agitated, compartmented (MSAC) column was determined experimentally, using air‐water. The effects of impeller speed, impeller diameter and both superficial liquid velocity and superficial gas velocity through the interstage opening were investigated. Both the counter‐current and co‐current flow of air and water in the column were investigated. As air superficial velocity through the opening increased from zero, the interstage backmixing significantly decreased initially, reached a minimum, then increased slowly to a maximum after which it decreased continually with further increase in superficial gas velocity. The effect of the gas flow on interstage backmixing was correlated in dimensionless form.
ChemInform Abstract: Phenyldimethylsilyl as an Alcohol Surrogate in Intramolecular Diels‐ Alder Cycloaddition: Synthesis of α‐Dictyopterol. (1996)

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.
Neurosciences and neuropsychiatry (1990)

Department of Psychiatry, The University Hospital of South Manchester, Manchester, UK *Duke University Medical Center, Durham, North Carolina, USA
ChemInform Abstract: Mesoporous Aluminosilicate Catalyzed Sakurai Allylation and Mukaiyama Aldol Reaction of Acetals. (2010)

Abstract Allyltrimethylsilane (II) and silyl enol ether (X) react with acetals and cyclohexanone dimethylketal in the presence of Al‐MCM‐41 under mild conditions to produce homoallyl ethers and β‐methoxy ketones, respectively.
Effects of Microbial and Phosphate Amendments on the Bioavailability of Lead (Pb) in Shooting Range Soil (2005)

Heavy metals including lead (Pb) are released continually into the environment as a result of industrial, recreational, and military activities. Lead ranked number two on the CERCLA Priority List of Hazardous Substances and was identified as a major hazardous chemical found on 47% of USEPA's National Priorities List sites (Hettiarachchi and Pierzynski 2004). In-situ remediation of lead (Pb) contaminated soils may be accomplished by changing the soil chemistry and structure with the application of microbial and phosphate amendments. Soil contaminated with lead bullets was collected from the surface of the berm at Savannah River Site (SRS) Small Arms Training Academy (SATA) in Aiken, SC. While uncontaminated soils typically have Pb levels ranging from 2 to 200 mg/kg (Berti et al. 1998), previous analysis show Pb levels of the SATA berm to reach 8,673 mg/kg. Biosurfactants are surface-active compounds naturally produced by soil bacteria that can bind metals. Biosurfactants have a wide variety of chemical structures that reduce interfacial surface tensions (Jennings and Tanner 2000) and have demonstrated efficient metal complexion (Lin 1996). Biosurfactants also have the potential to change the availability of natural organic matter (Strong-Gunderson 1995). Two types of bacteria, Alcaligenes piechaudii and Pseudomonas putida, were employed as amendments based on their ability to produce biosurfactants and survive in metal-contaminated soils. Apatites (calcium phosphate compounds) are important in the formation of Pb phosphates. Pb phosphates form rapidly when phosphate is available and are the most stable environmental form of lead in soil (Ruby et al.1998). Pyromorphites in particular remain insoluble under a wide range of environmental conditions (Zhang et al. 1998). The three apatites evaluated in the current study were North Carolina apatite (NCA), Florida apatite (FA), and biological apatite (BA). BA is ground fish bone that has few impurities such as As, Cr, or U and contains about 27% total phosphate, most of which is available. FA and NCA are two types of rock phosphates that release small amounts of phosphate over time. Total phosphate is around 30% with only 1-2% phosphate available (Knox et al. 2005). In this study, we describe the influence of combining the two microbial and three phosphate amendments on reducing lead bioavailability in shooting range soil.
Cytomegalovirus and BK-Virus co-infection of a clinically non-functioning adrenal adenoma: innocent bystanders or new pathogenetic agents? (2007)

We report a case of a 64-year-old woman who underwent left adrenalectomy with removal of a 8,5 cm clinically non-functioning adrenocortical adenoma and a 4-cm myelolipoma. Molecular testing for viral infection demonstrated the presence of cytomegalovirus (CMV) DNA sequences in the adrenal adenoma, but not in the myelolipoma (confirmed by immunohistochemistry). Moreover, the adrenal adenoma was also positive for parvovirus B19, and both adrenal tumor samples were positive for polyomavirus BK (BKV) and adenovirus DNA sequences. This is the first report of co-infection of an adrenocortical adenoma by CMV and BKV. The role of these viruses in adrenal tumorigenesis was postulated.
Reduced Radiation Exposure with the Use of an Air Retrograde Pyelogram During Fluoroscopic Access for Percutaneous Nephrolithotomy (2011)

An air retrograde pyelogram is associated with decreased radiation exposure during PNL when compared with a contrast retrograde pyelogram.