gebhart/patrepeval huggingface dataset:
A Drug Stability Study Using Surface-Enhanced Raman Scattering on Silver Nanoparticles (2022)

Pharmaceutical product quality is of vital importance for patient safety. Impurities and potential degradation products can cause changes in chemistry, pharmacological and toxicological properties by having a significant impact on product quality and safety. Stress-testing (forced degradation) studies of pharmaceutical preparations became necessary to assure degradation mechanisms and potential degradation products. Consequently, it is crucial to understand the nature of possible degradation products. Surface-enhanced Raman spectroscopy (SERS) is a powerful vibrational spectroscopic technique that can provide valuable information about changes in a molecular structure with its intrinsic finger-print property. In this study, a forced degradation study was conducted on pemetrexed (PMT), an antifolate chemotherapy drug, in order to identify its likely chemical degradation products. The degradation mechanism of PMT was investigated under various experimental conditions; basic (0.1 M NaOH), acidic (0.1 M HCl), and oxidative (3% H2O2v/v). We used silver nanoparticles (AgNPs) of average size 60 nm as SERS substrates. The study shows that SERS can be a fast and reliable technique to study the stability and possible degradation mechanisms of drugs under several different conditions.
Pairing of cation vacancies and gap-state creation in TiO2 and HfO2 (2007)

Based on the first-principles calculations, the authors study defect-defect interactions between cation vacancies in rutile TiO2 and monoclinic HfO2. It is found that vacancies are greatly stabilized at small separations because of a large reconstruction of nearby oxygen atoms that have two broken bonds. As a result, O–O bonds resembling O2 or O3 molecules are formed near the divacancy site. The defect levels originated from antibonding states of O p orbitals are identified within the energy gap, which can affect leakage currents and the density of trapped charges of oxides substantially.
Fiber Optic Guided Functional Electrical Stimulation with Microscale Photovoltaic Neurostimulator Devices (2007)

We report on study of optically activated functional electrical stimulation using a high efficiency microscale photovoltaic device as a neuro stimulator, integrated with a biocompatible, lossless, interference-free glass optical fiber for signal and energy transport.
A comparison of HEp-2 cell invasion by enteropathogenic and enteroinvasive<i>Escherichia coli</i> (1990)

In order to further characterize cellular invasion by enteropathogenic Escherichia coli (EPEC), we compared invasion of HEp-2 cells by EPEC and enteroinvasive E. coli (EIEC). We used a gentamicin HEp-2 cell assay and measured bacterial recovery under conditions of varying incubation time and temperature, and in the presence or absence of inhibitors of cellular microfilaments and microtubules. We found that, unlike EIEC, EPEC did not rapidly multiply within HEp-2 cell but invaded well at 32°C. While microfilament inhibitors reduced invasion by both EIEC and EPEC, microtubule inhibitors reduced invasion by EPEC only. These results suggest that EPEC and EIEC differ in their mechanisms of epithelial cell invasion.
Operando X-ray absorption spectroscopy for elucidating photocatalyticreaction mechanism (2014)

International @ ECI2D+EPU:JCO:ILL:PAF:CGE
Large hydrostatic piezoelectric constant and temperature dependence of the piezoelectric properties of Bi(NiTi)<sub>1/2</sub>O<sub>3</sub>: PbTiO<sub>3</sub>ceramics (1999)

Abstract Large hydrostatic piezoelectric coefficient, dh - 111 pC/N, for compositions in the system (1-x) Bi(NiTi)1/2O3: (x) PbTiO3[BPNT] has been reported in this paper. Temperature dependencies of the dielectric, elastic, and piezoelectric properties of two compositions, x = 0.40 and x = 0.50, around the morphotropic phase boundary of Mn+2 doped BPNT ceramics have been studied. Room temperature dielectric hysteresis loops with Pr = 37.86 μC/cm2 and Ec = 25.75 kV/cm were observed for x = 0.40. Electromechanical coupling factors, kp = 32.5%, k31 = 19.7%, and kt = 57.1% and piezoelectric constants, d33 = 250 pC/N, d31 = −67 pC/N, and dh = 111 pC/N were measured in the BPNT-40 composition. The hydrophone figure of merit, dhgh ≈ 1055 × 10−15 m2/N was calculated from these measurements.
Stress-induced Premature Senescence (SIPS) (2008)

Replicative senescence is a fundamental feature in normal human diploid cells and results from dysfunctional telomeres at the Hayflick cell division limit. Ionizing radiation (IR) prematurely induces the same phenotypes as replicative senescence prior to the Hayflick limit. This process is known as stress-induced premature senescence (SIPS). Since the cell cycle is irreversibly arrested in SIPS-induced cells, even if they are stimulated by various growth factors, it is thought that SIPS is a form of cell death, irreversibly eliminating replicating cells. IR-induced-focus formation of DNA repair proteins, a marker of DNA damage, is detected in SIPS as well as replicative senescent cells. Furthermore, both processes persistently induce cell cycle checkpoint mechanisms, indicating DNA damage created by ionizing radiation induces SIPS in normal cells, possibly by the same mechanisms as those occurring in replicative senescence. Interestingly, IR induces SIPS not only in normal cells, but also in tumor cells. Due to the expression of telomerase in tumor cells, telomere-dependent replicative senescence does not occur. However, SIPS is induced under certain conditions after IR exposure. Thus, cell death triggered by IR can be attributed to apoptosis or SIPS in tumor cells. However, metabolic function remains intact in SIPS-induced cancer cells, and recent studies show that senescence eliminate cells undergoing SIPS secrete various kinds of factors outside the cell, changing the microenvironment. Evidence using co-culture systems containing normal senescent stromal cells and epithelial tumor cells show that factors secreted from senescent stroma cells promote the growth of tumor epithelial cells both in vitro and in vivo. Thus, regulation of factors secreted from SIPS-induced stromal cells, as well as tumor cells, may affect radiotherapy.
Design of temperature compensated radio frequency free-free beam MEMS resonators using a commercial process (2013)

We present the design and simulation of temperature compensated Radio-Frequency (RF) Free-Free (FF) beam MEMS resonators that are developed using PolyMUMPS, which is a commercial multi-user process available from MEMSCAP. The proposed devices, which operate at 10MHz and 20MHz, are designed using CoventorWare finite element modeling software. We present a novel and effective temperature compensation strategy that is achieved using structural layer of gold (Au) that is patterned on the resonator devices. Au is a standard layer available in PolyMUMPS, thus allowing the compensated devices to be fabricated in the standard process. The performance of Au layer temperature compensated composite devices were evaluated and compared with uncompensated devices and with devices compensated with silicon dioxide (SiO2). For example, considering the 20MHz resonator, devices compensated with Au layer gave the best temperature coefficient of frequency (TCF) of -1.66ppm/°C compared with SiO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> (-6.38ppm/oC) and uncompensated (-8.48ppm/°C) devices between the temperature range of -50°C to +125°C.
Long-Term Morbidity and Health After Early Menopause Due to Oophorectomy in Women at Increased Risk of Ovarian Cancer: Protocol for a Nationwide Cross-Sectional Study With Prospective Follow-Up (HARMOny Study) (Preprint) (2020)

<sec> <title>BACKGROUND</title> BRCA1/2 mutation carriers are recommended to undergo risk-reducing salpingo-oophorectomy (RRSO) at 35 to 45 years of age. RRSO substantially decreases ovarian cancer risk, but at the cost of immediate menopause. Knowledge about the potential adverse effects of premenopausal RRSO, such as increased risk of cardiovascular disease, osteoporosis, cognitive dysfunction, and reduced health-related quality of life (HRQoL), is limited. </sec> <sec> <title>OBJECTIVE</title> The aim of this study is to assess the long-term health effects of premenopausal RRSO on cardiovascular disease, bone health, cognitive functioning, urological complaints, sexual functioning, and HRQoL in women with high familial risk of breast or ovarian cancer. </sec> <sec> <title>METHODS</title> We will conduct a multicenter cross-sectional study with prospective follow-up, nested in a nationwide cohort of women at high familial risk of breast or ovarian cancer. A total of 500 women who have undergone RRSO before 45 years of age, with a follow-up period of at least 10 years, will be compared with 250 women (frequency matched on current age) who have not undergone RRSO or who have undergone RRSO at over 55 years of age. Participants will complete an online questionnaire on lifestyle, medical history, cardiovascular risk factors, osteoporosis, cognitive function, urological complaints, and HRQoL. A full cardiovascular assessment and assessment of bone mineral density will be performed. Blood samples will be obtained for marker analysis. Cognitive functioning will be assessed objectively with an online neuropsychological test battery. </sec> <sec> <title>RESULTS</title> This study was approved by the institutional review board in July 2018. In February 2019, we included our first participant. As of November 2020, we had enrolled 364 participants in our study. </sec> <sec> <title>CONCLUSIONS</title> Knowledge from this study will contribute to counseling women with a high familial risk of breast/ovarian cancer about the long-term health effects of premenopausal RRSO. The results can also be used to offer health recommendations after RRSO. </sec> <sec> <title>CLINICALTRIAL</title> ClinicalTrials.gov NCT03835793; https://clinicaltrials.gov/ct2/show/NCT03835793. </sec> <sec> <title>INTERNATIONAL REGISTERED REPORT</title> DERR1-10.2196/24414 </sec>
Geometric Prediction of Curvature Extrusion for Aluminum Alloy Sections (2007)

Bent profiles are used in the manufacture of many kinds of products such as transport apparatus and mechanical parts for reduction of production cost and weight. The conventional processes for bent profiles involve a successive extrusion, stretching, and bending of the profiles. Conventional bending methods can not meet demands for precision and cost-effective production in some cases, due to cross sectional deformation, irregular decrease of tube wall thickness and a complication of the process design. There are some researches regarding bending of extruded aluminum profiles during the extrusion process. However, there is no study about the exact prediction of the final various curved profiles. This paper presents the achievements of control of bending tool in the curvature extrusion for a bent profile with various radii. A geometric model, which is the relationship between the bending tool velocity and the extrusion velocity, is proposed to predict the exact geometry of the various curved profile using FE simulation. Experiments were conducted to verify the effectiveness of the proposed geometric model for a vehicle bumper with the various outline radii from 1900mm to 2200mm. The overall correlation between experiments and theoretical results is good. It is, therefore, concluded that the present method provides an efficient means for the variable curvature extrusion process.
GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1 (2022)

Bromodomains are acetyllysine recognition domains present in a variety of human proteins. Bromodomains also bind small molecules that compete with acetyllysine, and therefore bromodomains have been targets for drug discovery efforts. Highly potent and selective ligands with good cellular permeability have been proposed as chemical probes for use in exploring the functions of many of the bromodomain proteins. We report here the discovery of a class of such inhibitors targeting the family VIII bromodomains of SMARCA2 (BRM) and SMARCA4 (BRG1), and PBRM1 (polybromo-1) bromodomain 5. We propose one example from this series, GNE-064, as a chemical probe for the bromodomains SMARCA2, SMARCA4, and PBRM1(5) with the potential for <i>in vivo</i> use.
Speckle reduction and lesion segmentation of OCT tooth images for early caries detection (2009)

The significance of identifying early non-cavitated carious lesions and monitoring the lesion extent has led to increasing prospects for prevention, early diagnosis, and implementation of conservative treatments. This paper emphasizes the importance of speckle reduction and possible lesion segmentation options of optical coherence tomography (OCT) images prior to caries detection. First, a comparison of popular speckle reduction filters is presented. These filtering algorithms were evaluated to measure the ability of different methods for reducing background noise from raw images. Both qualitative and quantitative results (signal-to-noise ratio, contrast-to-noise ratio) are reported. Image segmentation is then applied to multiple tooth images. With proper thresholding, high intensity response regions are outlined with the possibility of assessing caries and monitoring its regression. Our results show that a rotating kernel transformation (RKT) filter with 9x9 kernel size provides a good compromise between noise reduction yet preserving the pathological features of interest as required for subsequent feature segmentation analyses.
Laser-processed diffractive optics for terahertz waves (2019)

Diffractive optics such as Soret zone plate lenses, multi-level phase-correcting Fresnel lenses, Fibonacci lenses, and antire-flective structures for terahertz (THz) waves were developed for the frequency range of 0.6-4.7 THz by using a direct laser ablation (DLA) technology. The laser-processing of the surface and volume of different metals as well as high-resistivity semiconductors were implemented to demonstrate the applicability and flexibility of the mask-less technology. Main performance of binary-phase profile lenses fabricated either on a silicon wafer or a metal foil was the focusing gain up to 25 dB and the focused beam size down to 1.1 λ. Possibility to increase of the phase quantisation level to eight steps provided higher focusing gain values up to 29 dB without a measurable increase of optical losses. Moreover, the diffractive optics demonstrated the tolerance to misalignment as large as 10 degrees of oblique incidence with a focusing power drop below 10%. We also highlighted some novel approaches of THz imaging with the multi-foci lenses.
Supplementary Figure 8 from The Gut Microbiome Associates with Immune Checkpoint Inhibition Outcomes in Patients with Advanced Non–Small Cell Lung Cancer (2023)

&lt;p&gt;Supplementary Figure 8&lt;/p&gt;
Electrochemical Test Procedures for Accelerated Evaluation of Fuel Cell Cathode Catalyst Degradation (2013)

Abstract The paper introduces an accelerated test procedure that was developed to evaluate the cathode catalyst stability. It is based on systematic analysis of square wave cycles (SWC) in comparison to triangular wave cycles (TWC). Two voltage windows were used: (i) 0.6–0.9 V to simulate the fuel cell drive cycles and (ii) 0.6–1.2 V to accelerate the test. When simulating the drive cycles over 6,000 h, an estimated loss of 40% in electrochemical surface area (ECSA) is found. Increasing the potential window, the testing time could be reduced to 20 h for TWC and for SWC to 4 h.
Colonic Epithelial miR-31 Associates with the Development of Crohn’s Phenotypes (2018)

Abstract Crohn’s disease (CD) is highly heterogeneous, due in large part to variability in cellular processes that underlie the natural history of CD, thereby confounding effective therapy. There is a critical need to advance understanding of the cellular mechanisms that drive CD heterogeneity. In this study, small RNA-sequencing and microRNA profiling in the colon revealed two distinct molecular subtypes, each with different clinical associations, in both adult and treatment-naïve pediatric CD patients. Notably, we found that microRNA-31 (miR-31) expression by itself can stratify patients into these two subtypes. Through detailed analysis of several colonic mucosa cell types from adult patients, we found that differential levels of miR-31 are particularly pronounced in epithelial cells. We generated patient crypt-derived epithelial colonoids and showed that miR-31 expression differences preserved in this ex-vivo system. In adult patients, low colonic miR-31 expression levels at the time of surgery are associated with post-operative recurrence of ileal disease. In pediatric patients, lower miR-31 expression at the time of diagnosis is associated with the future development of fibrostenotic ileal CD requiring surgery. These findings represent an important step forward in designing more effective clinical trials and developing personalized therapies for CD.
ChemInform Abstract: A NEW SYNTHESIS OF 4H‐1,4‐THIAZINES AND BENZOTHIAZINES (1979)

Abstract Die Oxidation von 2,3‐Dihydrobenzthiazolen (I) mit m‐Chlorperbenzoesäure führt zu Sulfoxiden (III), die sich in siedendem Toluol in Gegenwart von p‐Toluolsulfonsäure zu Benzo‐1,4‐ thiazinen (IV) umlagern.
The impact of wearable continuous vital sign monitoring on deterioration detection and clinical outcomes in hospitalised patients: a systematic review and meta-analysis (2021)

This systematic review indicates that there is no current evidence that implementation of WMS impacts early deterioration detection and associated clinical outcomes, as differing design/quality of available studies and diversity of outcome measures make it difficult to reach a definite conclusion. Our narrative findings suggested that alarms should be adjusted to minimise false alarms and promote rapid clinical action in response to deterioration. PROSPERO Registration number: CRD42020188633 .
Enhancing survivability of security services using redundancy (2002)

Traditional distributed system services that provide guarantees related to confidentiality, integrity, and authenticity enhance security, but are not survivable since each attribute is implemented by a single method. This paper advocates the use of redundancy to increase survivability by using multiple methods to implement each security attribute and doing so in ways that can vary unpredictably. As a concrete example, the design and implementation of a highly configurable secure communication service called SecComm are presented. The service has been implemented using Cactus, a system for building highly configurable protocols and services for distributed systems. Initial performance results for a prototype implementation on Linux are also given.
Mesh Mould: Differentiation for Enhanced Performance (2014)

Mesh-Mould is a novel robotic fabrication system for complex, non-standard concrete structures. The system folds together formwork and reinforcement, the two most labour intensive aspects of concrete constructions and offers an alternative approach to the current modes of prefabrication by suggesting an in-situ fabrication process (Figure 1). The paper outlines the development of the Form-work/Reinforcing Meshes through several iterations of physical and digital tests. Initially starting from simple triangulated 3D lattices, the structures evolved to become more complex and differentiated. The incorporating of flow enhancing ducts and surface perimeters with diverse surface aperture densities facilitates an optimal concrete flow and material distribution within the mesh.
Electron temperature and density measurements in laser-produced large-scale-length gas-bag plasmas by x-ray spectroscopy (1997)

We present temporally and spatially resolved measurements of the K-shell emission from argon and chlorine dopants in laser-produced mm-size gas-bag plasmas. Particularly useful for the diagnostics of these plasmas are the line intensity ratios of the He- and H-like resonance lines to their respective Li- and He-like dielectronic satellite transitions. By Abel inverting the experimental spectra and applying time-dependent collisional-radiative modeling, local electron temperatures, and densities are deduced. About 0.4 ns after the beginning of the laser heating, we observe a homogeneous plasma center which heats steadily until the end of the heating pulse. Although the heating is slower than predicted by hydrodynamic simulations, the measured peak electron temperature of ${\mathrm{T}}_{\mathrm{e}}$=3 keV for neopentane-filled gas bags is in good agreement with the hydrodynamic simulations. In addition, the electron densities inferred from the line intensity ratio of the intercombination to the resonance line of heliumlike argon are consistent with ${10}^{21}$ ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}3}$ as expected from the initial gas fill density. Further gas fill densities have been investigated, and in agreement with simulations we find lower temperatures for lower gas densities.
Mechanical Compliance Control System for a pneumatic robot arm (2008)

The design and control of robots from the perspective of human safety is desired. We propose a Mechanical Compliance Control System as a new pneumatic arm control system. However, safety against collisions with obstacles in an unpredictable environment is difficult to insure in previous system. The main feature of the proposed system is that the two desired pressure values are calculated by using two other desired values, the end compliance of the arm and the end position and posture of the arm.
Solvent-Dependent Excited-State Hydrogen Transfer and Intersystem Crossing in 2-(2′-Hydroxyphenyl)-Benzothiazole (2014)

The excited-state intramolecular hydrogen transfer (ESIHT) of 2-(2'-hydroxyphenyl) benzothiazole (HBT) has been investigated in a series of nonpolar, polar aprotic, and polar protic solvents. A variety of state-of-the-art experimental methods were employed, including femto- and nanosecond transient absorption and fluorescence upconversion spectroscopy with broadband capabilities. We show that the dynamics and mechanism of ESIHT of the singlet excited HBT are strongly solvent-dependent. In nonpolar solvents, the data demonstrate that HBT molecules adopt a closed form stabilized by O-H···N chelated hydrogen bonds with no twisting angle, and the photoinduced H transfer occurs within 120 fs, leading to the formation of a keto tautomer. In polar solvents, owing to dipole-dipole cross talk and hydrogen bonding interactions, the H transfer process is followed by ultrafast nonradiative deactivation channels, including ultrafast internal conversion (IC) and intersystem crossing (ISC). This is likely to be driven by the twisting motion around the C-C bond between the hydroxyphenyl and thiazole moieties, facilitating the IC back to the enol ground state or to the keto triplet state. In addition, our femtosecond time-resolved fluorescence experiments indicate, for the first time, that the lifetime of the enol form in ACN is approximately 280 fs. This observation indicates that the solvent plays a crucial role in breaking the H bond and deactivating the excited state of the HBT. Interestingly, the broadband transient absorption and fluorescence up-conversion data clearly demonstrate that the intermolecular proton transfer from the excited HBT to the DMSO solvent is about 190 fs, forming the HBT anion excited state.