gebhart/patrepeval huggingface dataset:
Topology of Pretreated Wood Fibers Using Dynamic Nuclear Polarization (2019)

In the continuously developing field of lignocellulosic biomass, high-yield lignin depolymerization processes are sought to optimize its productivity and profitability. Recently, formaldehyde stabilization during lignin extraction and biomass pretreatment has been found to drastically enhance subsequent lignin upgradeability but can affect cellulose digestibility. The exact role and/or form of formaldehyde on the residual biomass surface is still not fully understood. Here, we use magic angle spinning (MAS) dynamic nuclear polarization (DNP) methods to characterize the components that remain inside the residual cell wall after the lignin extraction process and reveal the topochemistry of the solid residue. The regioselectivity of relayed DNP allows the observation of hyperpolarization in a range of 40–200 nm from the surface of the cell wall for poplar wood materials. That regioselectivity allows us to distinguish between the external secondary cell wall and the inner middle lamellae. In that respect, for the untreated wood, we confirm that there is less lignin in the outer part of the cell wall than deeper inside. In treated wood, we determine that the role of dioxane during the process is to enable the extraction of the modified products from the cell wall. We show that the modified lignins which were not extracted in the absence of dioxane accumulate in a 40 nm region at the surface of the cell wall. Also, using carbon-13 enriched formaldehyde during the process, we show that 1% of the total amount of carbon in the material is assigned to self-polymerization and that no covalent bonds to cellulose are observed.
Controlling Electron Transfer through the Manipulation of Structure and Ligand-Based Torsional Motions: A Computational Exploration of Ruthenium Donor−Acceptor Systems using Density Functional Theory (2009)

Computational studies using density functional theory (DFT) are reported for a series of donor-acceptor (DA) transition metal complexes and related excited-state and electron transfer (ET) photoproduct models. Three hybrid Hartree-Fock/DFT (HF/DFT) functionals, B3LYP, B3PW91, and PBE1PBE, are employed to characterize structural features implicated in the dynamical control of productive forward and energy wasting back ET events. Energies and optimized geometries are reported for the lowest energy singlet state in [Ru(dmb)(2)(bpy-phi-MV)](4+) (DA1), [Ru(dmb)(2)(bpy-o-tolyl-MV)](4+) (DA2), [Ru(dmb)(2)(bpy-2,6-Me(2)-phi-MV)](4+) (DA3), and [Ru(tmb)(2)(bpy-2,6-Me(2)-phi-MV)](4+) (DA3'), where dmb is 4,4'-dimethyl-2,2'-bipyridine, tmb is 4,4',5,5'-tetramethyl-2,2'-bipyridine, MV is methyl viologen, and phi is a phenylene spacer. These indicate that the dihedral angle theta(1) between the aryl substituent and the bipyridine fragment to which it is bound, systematically increases with the addition of steric bulk. Energies, optimized geometries, and unpaired electron spin densities are also reported for the lowest energy triplet state of [Ru(dmb)(2)(4-p-tolyl-2,2'-bipyridine)](2+) (D1*), [Ru(dmb)(2)(4-(2,6-dimethylphenyl)-2,2'-bipyridine)](2+) (D2*), [Ru(dmb)(2)(4-mesityl-2,2'-bipyridine)](2+) (D3*), and [Ru(tmb)(2)(4-mesityl-2,2'-bipyridine)](2+) (D3'*). Each of these serves as a model of a reactant excited state in the forward electron-transfer photochemistry allowing us to qualify and quantify the role of excited-state intraligand electron delocalization in driving substantial geometry changes (especially with respect to theta(1)) relative to its respective DA counterpart. Next, energies, optimized geometries, and spin densities are reported for the lowest energy triplet of each DA species: (3)DA1, (3)DA2, (3)DA3, and (3)DA3'. These are used to model the ET photoproduct and they indicate that theta(1) increases following ET, thus, verifying switch-like properties. Finally, we report data for geometry optimized DA1 and (3)DA1 in a continuum model of room temperature acetonitrile. This study shows a complete recovery of theta(1) to its ground state value which has implications in efforts to trap electrons in charge-separated states.
Computed Tomographic Evaluation of Sarcoid-like Reaction in Patients with Lung Cancer. (1999)

術前CTにおいて縦隔リンパ節に短径10mm以上の腫大を認め, 転移性と判断した原発性肺癌症例のうち, 術後診断で転移を認めず, サルコイド様反応を認めた肺癌5例の術前CT像の検討を行った. 症例は65歳から75歳で, 男性4例, 女性1例である. 病理組織は扁平上皮癌2例, 腺癌3例であった. 短径10mm以上の腫大を認め, 病理学的にサルコイド様反応を認めたリンパ節の部位は1番リンパ節が5例中3例, 3番リンパ節が5例中3例であった. サイズは短径長径ともに10mmの円形リンパ節が7個と最も多かった. しかし, 術前の画像上での特徴での診断は困難であり, さらに多くの症例での検討と, 手術適応症例においては縦隔鏡による組織診断を含めた正確な診断が必要と考えられた.
A Few Notes on Formal Balls (2017)

Using the notion of formal ball, we present a few new results in the theory of quasi-metric spaces. With no specific order: every continuous Yoneda-complete quasi-metric space is sober and convergence Choquet-complete hence Baire in its $d$-Scott topology; for standard quasi-metric spaces, algebraicity is equivalent to having enough center points; on a standard quasi-metric space, every lower semicontinuous $\bar{\mathbb{R}}_+$-valued function is the supremum of a chain of Lipschitz Yoneda-continuous maps; the continuous Yoneda-complete quasi-metric spaces are exactly the retracts of algebraic Yoneda-complete quasi-metric spaces; every continuous Yoneda-complete quasi-metric space has a so-called quasi-ideal model, generalizing a construction due to K. Martin. The point is that all those results reduce to domain-theoretic constructions on posets of formal balls.
Toward an improved cloudtop phase specification with AVHRR data (1997)

Using a limited data set of spatially and temporally coincident DMSP SSM/T-2 data and NOAA AVHRR imagery, a methodology has been demonstrated to more accurately retrieve water vapor profiles with a non-linear, physical relaxation algorithm that is constrained by cloud top parameters derived from analysis of visible/infrared imagery. In addition, a unique multisensor, data fusion approach was developed for the specification of cloud top phase in the AVHRR imagery which must first be determined, due to the optically properties of thin cirrus clouds, to ensure the accurate specification of other cloud top parameters, including temperature, pressure, and height. Additional research is underway to determine if 1.6 micrometer data will significantly improve the capability to specify cloud top phase in daytime imagery using this data fusion technique. It is postulated that the optimal detection of thin cirrus and specification of cloud top phase requires the use of both 3.7 micrometer and 1.6 micrometer imagery. However, since both are not scheduled for simultaneous transmission in the NOAA-K data stream, different implementation strategies are recommended for use with the transmission of the 3.7 micrometer channel, the 1.6 micrometer data, and both should they become available in the future. The strategy for use with the 3.7 micrometer channel is the topic of this paper.
Web-based distributed VLSI design (2002)

Emerging systems-on-a-chip will require a design environment that allows distributed access to libraries, models and design tools. In this paper we present a framework using the Object-Web technologies to implement Web-based CAD. The framework includes the infrastructure to store and manipulate design objects, protocols for tool communication and WebTop, a Java hierarchical schematic/block editor with interfaces to distributed Web tools and cell libraries.
Blockchain Technology in Pharmaceutical Industry to Prevent Counterfeit Drugs (2018)

The production and distribution of counterfeit drugs is an urgent and increasingly critical worldwide issue, especially in developing countries. The market value of pharmaceutical counterfeiting has reached billions of dollars annually. One of the reasons for drugs counterfeiting is the imperfect supply chain system in pharmaceutical industry. Drugs change ownership from manufacturers to wholesaler, distributer and then pharmacist before it reach the customer. In current supply chain system, information is not shared between systems, manufacturers don't know what happened to their products, drugs regulatory authority has no visibility of the system, recalls are complicated and costly, and companies cannot follow-up patients. In this paper we explain how to use blockchain technology in pharmaceutical supply chain to add traceability, visibility and security to the drugs supply system. The proposed system will be used in pharmaceutical industry to track the drugs from its manufacturing until its delivery to patient. After the usage of a drug, its effect on patient will be recorded to a database for future statistics. A permissioned blockchain will be used for storing transactions and only trusted parties will be allowed to join the network and push data to blockchain.
Computer-Based Monitoring of Clinical Care in a Public Psychiatric Hospital Unit (1987)

A computer-based clinical monitoring system on a 40-bed university hospital psychiatric unit provides documentation to justify clinicians' diagnosis and choice of treatment and facilitates evaluation of patients' progress at scheduled intervals. The microcomputer system was developed to meet state guidelines for monitoring patients receiving neuroleptic drug treatment. A weekly status report generated for each patient alerts the treating physician to cases in which data do not justify clinical decisions, identifies potential problems, and suggests considering for discharge patients whose symptoms have sufficiently abated. The system is also useful in supervision and research.
Simulation Studies Of Self-assembly And Phase Diagram Of Amphiphilic Molecules (2005)

The aim of this dissertation is to investigate self-assembled structures and the phase diagram of amphiphilic molecules of diverse geometric shapes using a number of different computer simulation methods. The semi-realistic coarse-grained model, used extensively for simulation of polymers and surfactant molecules, is adopted in an off-lattice approach to study how the geometric structure of amphiphiles affects the aggregation properties. The results of simulations show that the model system behavior is consistent with theoretical predictions, experiments and lattice simulation models. We demonstrate that by modifying the geometry of the molecules, self-assembled aggregates are altered in a way close to theoretical predictions. In several two and three dimensional off-lattice Brownian Dynamics simulations, the influence of the shape of the amphiphilic molecules on the size and form of the aggregates is studied systematically. Model phospholipid molecules, with two hydrophobic chains connected to one hydrophilic head group, are simulated and the formation of stable bilayers is observed. In addition, (practically very important) mixtures of amphiphiles with diverse structures are studied under different mixing ratios and molecular structures. We find that in several systems, with Poisson distributed chain lengths, the effect on the aggregation distribution is negligible compared to that of the pure amphiphilic system with the mean length of the Poisson distribution. The phase diagrams of different amphiphilic molecular structures are investigated in separate simulations by employing the Gibbs Ensemble Monte Carlo method with an implemented configurational-bias technique. The computer simulations of the above mentioned amphiphilic systems are done in an area where physics, biology and chemistry are closely connected and advances in applications require the use of new theoretical, experimental and simulation methods for a better understanding of their self-assembling properties. Obtained simulation results demonstrate the connection between the structure of amphiphilic molecules and the properties of their thermodynamically stable aggregates and thus build a foundation for many applications of the remarkable phenomena of amphiphilic self-assembly in the area of nanotechnology.
Synthetic retinoid fenretinide in breast cancer chemoprevention (2007)

Preclinical models suggest that retinoids inhibit mammary carcinogenesis. The induction of apoptosis is a unique feature of fenretinide, the most-studied retinoid in clinical trials of breast cancer chemoprevention, owing to its selective accumulation in breast tissue and its favorable toxicological profile. In a Phase III breast cancer prevention trial, fenretinide showed a strong trend of reduction of incidence of second breast malignancies in premenopausal women, which was confirmed by 15 years of follow-up. This warrants further research on the mechanisms of action and potential efficacy of fenretinide and provides the rationale for a Phase III primary prevention trial in young women at high risk for breast cancer. This review will highlight the role of fenretinide in breast cancer chemoprevention.
Electrical load prediction of healthcare buildings through single and ensemble learning (2020)

Healthcare buildings are characterized by complex energy systems and high energy usage, therefore serving as the key areas for achieving energy conservation goals in the building sector. An accurate load prediction of hospital energy consumption is of paramount importance to a successful healthcare building energy management. In this study, eight machine learning models of single learning and ensemble learning were developed for predicting healthcare facilities’ energy consumption. To validate the performance of the proposed model, an experiment was conducted on a general hospital in Shanghai, China. It was found that the two ensemble models, Extreme Gradient Boosting (XGBoost) model and Random Forest (RF) model, outperformed single models in daily electrical load prediction. A further comparison between models trained with daily and weekly temporal resolution electrical data shows that it is more likely to achieve higher accuracy with finer time granularity. Through feature importance analysis, the most influential features under the daily and weekly electrical load prediction were identified. Based on the prediction results, it is expected that hospital facility managers will be able to conveniently assess the expected energy usage of their hospitals with the machine learning models.
Temperature dependence of the C1+HN 3 reaction from 300 to 480 K (2000)

The rate constant for Cl + HN<SUB>3</SUB> over the temperature range 300-480 K has been studied in a flow reactor. Based on the rate of loss of HN<SUB>3</SUB> and the rate of NCL(a<SUB>1</SUB>(Delta) ) generation, the temperature dependence of this reaction is described by the collision theory expression 1.2 +/- 0.3 X 10<SUP>-11</SUP> T<SUP>0.5</SUP> exp(-1514 +/- 93/T), with E<SUB>0</SUB> equals 3.0 +/- 0.2 kcal mol<SUP>-1</SUP> or an Arrhenius fit k(T) equals 2.0 +/- 1.0 X 10<SUP>-10</SUP> exp(-1452 +/- 150/T) with E<SUB>a</SUB> equals 2.9 +/- 0.2 kcal mol<SUP>-1</SUP>.
Soil Modification by Cement Kiln Dust (1995)

Cement kiln dust (CKD) is a waste by-product of portland cement manufacture. This material poses a health hazard, storage problem, and a potential pollution source. Consuming such material in civil engineering works to upgrade marginal materials would help solve some of these problems. Dune sand, an abundant marginal soil, was treated by varying amounts of CKD. In addition, 100% CKD was tested. Compacted specimens were tested for unconfined compression (UC) after seven-, 28, and 90-day curing periods at different temperature levels. Further testing was conducted for specimens with CKD percentages that gave satisfactory results for road subbases. These tests included durability, the California bearing ratio (CBR), and split tension. The test results indicated that on the basis of utilization, CKD between 12 and 50% may be satisfactory. Specimens of 75% and 100% CKD gave relatively high strengths but failed the durability requirements.
Properties of injectable apatite-forming premixed cements (2010)

Previous studies reported premixed calcium phosphate cements (CPCs) that were stable in the package and form hydroxyapatite (HA) as the product after exposure to an aqueous environment. These cements had setting times of greater than 60 min, which are too long to be useful for some clinical applications. The present study investigated properties of fast-setting HA-forming premixed CPCs that initially consisted of two separate premixed pastes: (1) finely ground (1.0 μm in median size) dicalcium phosphate anhydrous (DCPA) mixed with an aqueous NaH(2)PO(4) solution, 1.5 mol/L or 3.0 mol/L in concentration, and (2) tetracalcium phosphate consisting of combinations of particles of two different size distributions, 5 μm (TTCP5) and 17 μm (TTCP17) in median size, mixed with glycerin. Equal volume of Pastes 1 and 2 were injected with the use of atwo-barrel syringe fitted with a static mixer into sample molds. The molar Ca/P ratio of combined paste was approximately 1.5. Cements were characterized in terms of setting time (Gilmore needle), diametral tensile strength (DTS), and phase composition (powder x-ray diffraction, XRD). Setting times were found to range from (4.3 ± 0.6 to 68 ± 3) min (mean ± sd; n = 3), and 1-d and 7-d DTS values were from (0.89 ± 0.08 to 2.44 ± 0.16) MPa (mean ± sd; n = 5). Both the NaH(2)PO(4) concentration and TTCP particle size distribution had significant (p < 0.01) effects on setting time and DTS. Powder XRD analysis showed that low crystallinity HA and unreacted DCPA were present in the 1-day specimens, and the extent of HA formation increased with increasing amount of TTCP5 in the TTCP paste. CONCLUSION: Injectable HA-forming premixed CPCs with setting times from 4 to 70 min can be prepared by using DCPA and TTCP as the ingredients. Compared to the conventional powder liquid cements, these premixed CPCs have the advantages of being easy to use and having a range of hardening times.
Cargo-selective and adaptive delivery of nucleic acid therapeutics by bola-amphiphilic dendrimers (2023)

Nucleic acid therapeutics are becoming an important drug modality, offering the unique opportunity to address "undruggable" targets, respond rapidly to evolving pathogens, and treat diseases at the gene level for precision medicine. However, nucleic acid therapeutics have poor bioavailability and are chemolabile and enzymolabile, imposing the need for delivery vectors. Dendrimers, by virtue of their well-defined structure and cooperative multivalence, represent precision delivery systems. We synthesized and studied bola-amphiphilic dendrimers for cargo-selective and on-demand delivery of DNA and small interfering RNA (siRNA), both important nucleic acid therapeutics. Remarkably, superior performances were achieved for siRNA delivery with the second-generation dendrimer, yet for DNA delivery with the third generation. We systematically studied these dendrimers with regard to cargo binding, cellular uptake, endosomal release, and in vivo delivery. Differences in size both of the dendrimers and their nucleic acid cargos impacted the cooperative multivalent interactions for cargo binding and release, leading to cargo-adaptive and selective delivery. Moreover, both dendrimers harnessed the advantages of lipid and polymer vectors, while offering nanotechnology-based tumor targeting and redox-responsive cargo release. Notably, they allowed tumor- and cancer cell-specific delivery of siRNA and DNA therapeutics for effective treatment in different cancer models, including aggressive and metastatic malignancies, outperforming the currently available vectors. This study provides avenues to engineer tailor-made vectors for nucleic acid delivery and precision medicine.
Catalytic decomposition of methane on impregnated carbon fiber (2007)

The decomposition of methane on catalysts prepared by metal deposition on carbon fiber was investigated. It was found that new carbon deposits having a threadlike form and a nanotube structure are formed on nickel-containing samples.
Boosting Self‐Assembly Diversity in the Solid‐State by Chiral/Non‐Chiral ZnII‐Porphyrin Crystallization (2018)

A chiral Zn<sup>II</sup> porphyrin derivative 1 and its achiral analogue 2 were studied in the solid state. Considering the rich molecular recognition of designed metalloporphyrins 1 and 2 and their tendency to crystallize, they were recrystallized from two solvent mixtures (CH<sub>2</sub> Cl<sub>2</sub> /CH<sub>3</sub> OH and CH<sub>2</sub> Cl<sub>2</sub> /hexane). As a result, four different crystalline arrangements (1 a,b and 2 a,b, from 0D to 2D) were obtained. Solid-state studies were performed on all the species to analyze the role played by chirality, solvent mixtures, and surfaces (mica and HOPG) in the supramolecular arrangements. By means of combinations of solvents and substrates a variety of microsized species was obtained, from vesicles to flower-shaped arrays, including geometrical microcrystals. Overall, the results emphasize the environmental susceptibility of metalloporphyrins and how this feature must be taken into account in their design.
ROBUST VIBRATION CONTROL OF WIND-EXCITED HIGHRISE BUILDING STRUCTURES (2015)

A robust filtered sliding mode control (SMC) approach is presented for vibration control of wind-excited highrise building structures. Rather than using a Lyapunov-function based control design, an alternative way is provided to find the control force based on the equivalent control force principle to obtain the control force. A low pass filter is properly selected to remove the high-frequency components of the control force while retaining the structural stability. The performance of the proposed filtered SMC is evaluated by application to a wind-excited 76-story building benchmark problem equipped with an active tuned mass damper (ATMD) on the roof. Due to the elimination of high-frequency part of the control force, the structure, sensors, actuators, and dampers are all less excited, and consequently their response is reduced compared with the unfiltered SMC approach. In addition, the required control forces are reduced which means a reduction in the size of actuators, thus making their implementation more practical. It is shown the proposed method is more robust to structural stiffness uncertainties compared with the linear quadratic Gaussian (LQG) algorithm and another implementation of SMC.
Identification of anti‐α‐enolase autoantibody as a novel serum marker for endometriosis (2009)

Diagnosis of endometriosis needs invasive maneuvers. New serum marker that possesses both high sensitivity and high specificity has long been desired. To establish novel serum marker for endometriosis, serum autoantibodies (autoAbs) were investigated using proteomic approach. AutoAbs in sera of endometriotic patients and healthy controls were analyzed using a mesothelial cell line, 2-DE and Western blotting. Proteins in reacted spots were identified using MALDI TOF-MS with MASCOT analysis. ELISAs were established using recombinant proteins and autoAb-titers were estimated in sera of endometriotic patients, disease and healthy controls. Several autoAbs were identified. Anti-α-enolase (Eno1)-autoAb levels in endometriotic patients were significantly elevated compared with both healthy and disease controls. Sensitivity and specificity of serum anti-Eno1-autoAb was nearly comparable to serum CA125. When anti-Eno1-autoAb and CA125 assays were combined, diagnostic sensitivity and accuracy improved. Serum anti-Eno1-autoAb can be a new serum endometriotic marker and it is useful as a supplement assay for CA125. This study validates further clinical evaluation of this novel marker.
Detection of cerebral {beta}-hydroxy butyrate, acetoacetate, and lactate on proton MR spectroscopy in children with diabetic ketoacidosis. (2005)

In children, betaOHB and AcAc accumulate in the brain during DKA, and they can be detected on MRS. Care should be taken in interpreting MRS results in patients with DKA to avoid erroneously attributing betaOHB peaks to lactate.