bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hormone Receptor Subtype in Ductal Carcinoma in Situ: Prognostic and Predictive Roles of the Progesterone Receptor
Authors: Hwang Ki-Tae , Suh Young Jin , Park Chan-Heun , Lee Young Joo , Kim Jee Ye , Jung Jin Hyang , Kim Seeyeong , Min Junwon ,   Korean Breast Cancer Society
Published: August 2021

AbstractBackgroundWe investigated the prognostic and predictive roles of the hormone receptor (HRc) subtype in patients with ductal carcinoma in situ (DCIS). We focused on identifying the roles of the progesterone receptor (PR) independent of estrogen receptor (ER) status.MethodsNationwide data of 12,508 female patients diagnosed with DCIS with a mean follow-up period of 60.7 months were analyzed. HRc subtypes were classified as ER−/PR−, ER−/PR+, ER+/PR−, and ER+/PR+ based on ER and PR statuses. The Cox proportional hazards model was used to calculate hazard ratios (HRs) and 95% confidence intervals (CIs).ResultsThe ER+/PR+ group showed better prognoses than the ER+/PR− and ER−/PR− groups in the patients who received tamoxifen therapy (p = .001 and p = .031, respectively). HRc subtype was an independent prognostic factor (p = .028). The tamoxifen therapy group showed better survival than the patients who did not receive tamoxifen, but only in the ER+/PR+ subgroup (p = .002). Tamoxifen therapy was an independent prognostic factor (HR, 0.619; 95% CI, 0.423 − 0.907; p = .014). PR status was a favorable prognostic factor in patients with DCIS who received tamoxifen therapy (p &lt; .001), and it remained a prognostic factor independent of ER status (HR, 0.576; 95% CI, 0.349 − 0.951; p = .031).ConclusionThe HRc subtype can be used as both a prognostic and predictive marker in patients with newly diagnosed DCIS. Tamoxifen therapy can improve overall survival in the ER+/PR+ subtype. PR status has significant prognostic and predictive roles independent of ER status. Testing for the PR status in addition to the ER status is routinely recommended in patients with DCIS to determine the HRc subtype in clinical settings.Implications for PracticeThe hormone receptor (HRc) subtype was an independent prognostic factor, and the estrogen receptor (ER)+/progesterone receptor (PR) + subtype showed a better survival in patients with ductal carcinoma in situ (DCIS) who received tamoxifen therapy. PR was an independent prognostic factor independent of ER, and PR was a favorable prognostic factor in patients with DCIS who received tamoxifen therapy. The HRc subtype could be used as both a prognostic and predictive marker in patients with newly diagnosed DCIS. Testing of PR status in addition to ER status is routinely recommended for patients with DCIS to determine the HRc subtype in clinical settings.
Mechanochemistry for Energy Materials: Impact of High‐Energy Milling on Chemical, Electric and Thermal Transport Properties of Chalcopyrite CuFeS2 Nanoparticles
Authors: Baláž Peter , Dutková Erika , Baláž Matej , Džunda Róbert , Navrátil Jiří , Knížek Karel , Levinský Petr , Hejtmánek Jiří 
Published: August 2021

AbstractChalcopyrite CuFeS2, a semiconductor with applications in chemical sector and energy conversion engineering, was synthetized in a planetary mill from elemental precursors. The synthesis is environmentally friendly, waste‐free and inexpensive. The synthesized nano‐powders were characterized by XRD, SEM, EDX, BET and UV/Vis techniques, tests of chemical reactivity and, namely, thermoelectric performance of sintered ceramics followed. The crystallite size of ∼13 nm and the strain of ∼17 were calculated for CuFeS2 powders milled for 60, 120, 180 and 240 min, respectively. The evolution of characteristic band gaps, Eg, and the rate constant of leaching, k, of nano‐powders are corroborated by the universal evolution of the parameter SBET/X (SBET‐specific surface area, X‐crystallinity) introduced for complex characterization of mechanochemically activated solids in various fields such as chemical engineering and/or energy conversion. The focus on non‐doped semiconducting CuFeS2 enabled to assess the role of impurities, which critically and often negatively influence the thermoelectric properties.
Remote gestational weight gain monitoring in a large low‐risk US population
Authors: Litman Ethan A. , Kavathekar Tanaya , Amdur Richard , Sebastian Anish , Marko Kathryn 
Published: August 2021

AbstractBackgroundOver the past decade there have been rapid advancements in telemedicine and mobile health technology (mHealth) and rapid increases in adoption of these technologies among OB‐GYN providers. Mobile technology is routinely used in the general adult population to simplify monitoring of food intake and weight. Studies have demonstrated that weight loss achieved via remote monitoring, through use of wi‐fi scales and web applications, is similar to weight loss achieved with in‐person support. These technologies also increase flexibility for subjects and providers. However, there has been limited large‐scale research to evaluate the use of these technologies to improve adherence to weight‐gain recommendations during pregnancy.ObjectivesTo evaluate gestational weight gain tracking in a large low‐risk obstetrical population using remote patient monitoring and a mobile phone app.MethodsSelf‐reported age, height, estimated due date, and weight data were extracted from low‐risk, singleton pregnancies entered from 50,769 participants who were enrolled in the BabyScriptsTM phone app between 1 January 2016 and 1 March 2020. After data cleaning, 15,468 participants were included the final analysis. Linear regression and Spearman's correlation were used to examine the relationships between total weight gain, rate of weight gain, body mass index (BMI), postpartum weight loss, and app engagement.ResultsThe average weight gain in the first, second, and third trimester were 0.09 ± 1.8 kg, 4.2 ± 3.3 kg, and 3.9 ± 3.9 kg, respectively. The average rate of weight gain per week for the second and third trimesters were 0.5 ± 0.4 kg/wk and 0.6 ± 0.8 kg/wk, respectively. Participants with higher initial BMI had slower rate of weight gain than those with lower initial BMI (r = −0.24, r = −0.05, for second and third trimester, respectively). Overall, 21.4% of participants met the Institutes of Medicine (IOM) recommendation for total weight gain during pregnancy. Patients who were highly engaged with the mobile app had increased adherence to the IOM guidelines (29.8% vs. 9.4%, p < 0.001). A larger proportion of highly engaged patients adhered to the IOM guidelines for rate of weight gain in the second and third trimester, compared to the lowest engaged patients (12.7% vs. 6.8%, p < 0.001). On average, participants lost 8.8 ± 3.3 kg over an average of 8.1 ± 4.6 weeks in the immediate postpartum period. This weight loss was positively associated with engagement (r = 0.3, p < 0.001).CommentsEngagement with the mobile app was associated with increased adherence to the IOM gestational weight gain guidelines and with increased postpartum weight loss. Use of remote patient monitoring in conjunction with mHealth technology may be a strategy to improve adherence to IOM guidelines.
Determining the optimal standard test condition correction procedure for high‐throughput field I–V measurements of photovoltaic modules
Authors: Golive Yogeswara Rao , Kottantharayil Anil , Vasi Juzer , Shiradkar Narendra 
Published: August 2021

AbstractThe field‐measured current–voltage (I–V) curves of photovoltaic (PV) modules need to be corrected to Standard Test Conditions (STC) in order to estimate the degradation rates. STC correction procedures have various attributes such as accuracy, requirement of minimum number and types of I–V curves, required irradiance range, and the type of correction (specific points or entire I–V curve) that determine their optimality for specific applications. This paper presents the investigation of accuracy and constraints of six different STC correction procedures for high‐throughput field I–V measurements through experimental and simulation studies. Following STC correction procedures are considered in this paper: IEC 60891‐Procedure 1, IEC 60891‐Procedure 2, Modified IEC 60891‐Procedure 1, Standard Irradiance and Desired Temperature (SIDT) procedure, Anderson procedure, and Voltage‐Dependent Temperature Coefficient (VDTC) Procedure. Eight different simulation models for predicting the performance of PV modules at arbitrary irradiance and temperature are compared, and the simulation model that yields lowest root mean square error and the most accurate estimation of power temperature coefficient is identified. The simulated I–V curves using this model and the experimentally measured I–V curves on a flash tester at different temperatures and irradiances are provided as an input to all of the STC correction procedures. The average percentage errors in correction of maximum power (Pmax), open‐circuit voltage (Voc), short‐circuit current (Isc), and fill factor (FF) were determined as a function of irradiance and temperature during measurement. Systematic biases introduced during correction by certain procedures were also identified. Based on the error estimation, constraints of various procedures, and requirements of high‐throughput field I–V measurements, the most optimal STC correction procedure was identified. Moreover, the analysis of the root cause of superior performance of this procedure is also presented.
Characterising extratropical near‐tropopause analysis humidity biases and their radiative effects on temperature forecasts
Authors: Bland Jake , Gray Suzanne , Methven John , Forbes Richard 
Published: August 2021

AbstractA cold bias in the extratropical lowermost stratosphere in forecasts is one of the most prominent systematic temperature errors in numerical weather prediction models. Hypothesized causes of this bias include radiative effects from a collocated moist bias in model analyses. Such biases would be expected to affect extratropical dynamics and result in the misrepresentation of wave propagation at tropopause level. Here the extent to which these humidity and temperature biases are connected is quantified. Observations from radiosondes are compared to operational analyses and forecasts from the European Centre for Medium‐Range Weather Forecasts (ECMWF) Integrated Forecasting System (IFS) and Met Office Unified Model (MetUM) to determine the magnitude and vertical structure of these biases. Both operational models over‐estimate lowermost stratospheric specific humidity, with a maximum moist bias around 1 km above the tropopause where humidities are around of the observed values on average. This moist bias is already present in the initial conditions and changes little in forecasts over the first five days. Though temperatures are represented well in the analyses, the IFS forecasts anomalously cool in the lower stratosphere, relative to verifying radiosonde observations, by 0.2 K day. The IFS single column model is used to show this temperature change can be attributed to increased long‐wave radiative cooling due to the lowermost stratospheric moist bias in the initial conditions. However, the MetUM temperature biases cannot be entirely attributed to the moist bias, and another significant factor must be present. These results highlight the importance of improving the humidity analysis to reduce the extratropical lowermost stratospheric cold bias in forecast models and the need to understand and mitigate the causes of the moist bias in these models.
In situ gas sparging for concentration and removal of per‐ and polyfluoroalkyl substances (PFAS) from groundwater
Authors: Newell Charles J. , Kulkarni Poonam R. , Adamson David T. 
Published: August 2021

AbstractPer‐ and polyfluoroalkyl substances (PFAS) have unique chemical properties that require new remediation technologies or innovative applications/combinations of existing remediation technologies. Due to their surfactant properties, we propose the application of a well‐established remediation technology for volatile organic compounds, air sparging directly in aquifers (or trenches filled with porous media), that can be used to drive PFAS from the saturated zone to the top of an impacted aquifer. As shown in a small‐scale laboratory experiment, when a sparge gas is introduced in a groundwater treatment zone, PFAS will collect at the air‐groundwater interfaces and be drawn upwards by the buoyancy of the sparged gas. The sparging results in lower PFAS concentrations in the deeper portions of the sparged zone, remediating this portion of the aquifer. The sparging will also create higher PFAS concentrations and a PFAS foam/buoyant material comprised of a mixture of air, water, and PFAS that is less dense than water (and therefore buoyant in the subsurface). This buoyant material migrates to near the top of the aquifer, sometimes through channels formed by the material and/or through pressure. This migration makes it easier to remove the PFAS by skimming the low volume of groundwater containing higher concentrations of PFAS and/or by direct removal of any foam/buoyant material near the water table. This in situ concentration of PFAS in groundwater would provide the following benefits as it would: (i) reduce the volume of the contaminated plume; (ii) reduce the amount of extracted groundwater that needs to be treated; (iii) facilitate the removal of PFAS from the subsurface; and (iv) reduce PFAS‐impacted waste generation. Alternatively, the concentrated PFAS could be left in place as the retention of perfluoroalkyl acids in unsaturated soils is strong due to air/water partitioning. We propose that this process can be applied to PFAS sites where conventional air‐sparging can be re‐purposed to manage PFAS groundwater plumes.
Nature of the N‐Substituted Alkyl Chain Influencing Emission Properties of Naphthalene Diimide (NDI) Via Excimer, and Exciplex Formation
Authors: Lasitha P. 
Published: August 2021

AbstractIn this paper, the effect of structural differences in alkyl chains substituted at the imide position of naphthalene diimide (NDI) derivatives were compared using oleylamine (NDI‐OL) and octadecylamine (NDI‐OD) in different solvents, solvent mixture, gel, and solid‐state inferring the photophysical properties at different states. The difference in alkyl chains renders a range of emission (∼90 nm) for NDI‐OL due to the steric reasons when self‐assemble from a non‐aromatic solvent mixture [CHCl3/MCH (1 : 9, v/v)] and aromatic solvents, wherein such emission tuning was absent for sterically less hindered NDI‐OD. Further, the emission tuning and enhancement were also observed via a host‐guest method, aggregation from a solvent mixture [aggregation induced emission enhancement (AIEE)], and by applying mechanical [mechanochromic behaviour] force deciphering these properties as the favourable formation of exciplex/excimer by NDI derivatives with excellent emission quantum yield enhancement (ϕf,%≈1–5) compared to the monomeric form of NDI (ϕf,%≈0.2). Further, the NDI compound was also found to be useful for distinguishing pH 14 among other ranges of pH solutions visually and spectroscopically.
Synthesis, Antiproliferative Activity, Apoptotic Profiling, and In‐silico ADME of New Thienylbenzamidine Derivatives
Authors: Ismail Mohamed A. , El‐Shafeai Heba M. , Arafa Reem K. , Abdel‐Rhman Mohamed H. , Abdel‐Latif Ehab , El‐Sayed Wael M. 
Published: August 2021

AbstractTwelve new thienylbenzamidines and their analogues 4 a–i, 7, and 12 a, b were synthesized and their anti‐proliferative activity was evaluated against 60 cancer cell lines. The tested compounds showed potent anticancer activity against most cancer cell lines with median growth inhibition (GI50)<2 μM. Leukemia and renal cancer cell lines were the most responsive. Compound 12 a was the most active exhibiting GI50, total growth inhibition (TGI), and median lethal concentration (LC50) at 1.65, 3.71, and 9.3 μM, respectively. The benzamidine derivatives exerted their anti‐proliferative activity without causing any toxicity in normal human lung fibroblast (WI‐38) cells. The selectivity index (SI) ranged from 5.6 to 59.0 fold. Compound 4 h was the most selective compound (SI=59), and it was the least cytotoxic to WI‐38 cells. The cationic compounds 4 c, 4 h, 4 i, 7, and 12 b with high SI were selected for further mechanistic studies. Compounds 4 c, 4 h, and 4 i exerted their antiproliferative activity by inducing the cell cycle arrest (elevated p53 and downregulated cyclin‐dependent kinase 1 (cdk1)) and inducing apoptosis (elevated caspase 3). Compounds 7 and 12 b exerted their activity by inhibiting the growth and proliferation of cancer cells through inhibiting both topoisomerase II (topoII) and thioredoxin reductase1 (txnrd1). Finally, in silico predictions of the physicochemical, pharmacokinetic and drug‐likeness profiles of these new derivatives proved the oral availability and the inability to cross the blood‐brain barrier.
Detailed Investigation of Sm2O3 Catalysts with Different Morphologies for Oxidative Coupling of Methane
Authors: Özdemir Hasan 
Published: August 2021

AbstractSm2O3 catalysts with different morphologies (nanoparticle, nanorod, hollow nanosphere, nanofiber, flower‐like) were synthesized and tested for the oxidative coupling of methane. The results obtained showed that increasing specific surface area reduced the activity, C2 selectivity and, thus the yield. It was observed that the reaction initiation temperature was dependent on the total or partial oxidation of methane, which produced the heat for the initiation of the reaction. The effect of temperature on catalytic performance was relatively low at lower temperatures (<600 °C) than at higher temperatures (>700 °C). High reaction temperatures (>700 °C) decreased the C2 selectivity, lower temperatures were found beneficial to achieve higher C2 selectivity and yield as expected. Hollow nanosphere morphology showed the highest activity and selectivity at 450 °C and yielded 10.5 % C2 under high space velocity. The highest C2 yield (11.8 %) was obtained at 600 °C with nanoparticle morphology. Considering the results at the conditions that full oxygen conversion was attained, it was found that the C2 selectivity and yield decreased with the nanoparticle>flower‐like>nanorod and nanosphere>nanofiber sequence.
Potential Eco‐Friendly Multifunctional Lube Oil Additives: Synthesis, Characterization and Performance Evaluation
Authors: Dey Koushik , Ghosh Pranab 
Published: August 2021

AbstractHomo polymer of dodecyl acrylate (DDA) and its copolymers with citral at different percentage composition (w/w) were synthesized by free radical polymerization method. The characterization of all the polymers was carried out through FTIR, NMR and GPC (gel permeation chromatography) analysis. The performance of all the prepared polymers as viscosity index improver (VII), pour point depressant (PPD) and antiwear (AW) additive in two different base oils (BO1 and BO2) were evaluated by standard ASTM methods. The results showed that all the polymers are good as VII, AW and PPD additives. AW and PPD properties of copolymers are better compared to homopolymer. Out of the three additive properties, PPD properties of copolymer (P‐2) was remarkably improved upto −26 °C for at 1 % (w/w) in base oil compared to homopolymer of dodecyl acrylate (−18 °C at 1 % w/w) as confirmed by photo micrographic analysis. The thermal stability of the polymers was determined by thermo gravimetric analysis (TGA). The stability against thermal degradation increases with increasing citral content in the acrylate backbone. Moreover the copolymers were eco‐friendly which was confirmed by biodegradability test (Disc Diffusion and Soil Burial Test method).
Substituted, Bicyclic 3‐Benzoyl Flavanones Synthesis by Highly Efficient N‐Heterocyclic Carbene (NHC) Catalysis
Authors: Singh Ashmita , Narula Anudeep Kumar 
Published: August 2021

AbstractA new methodology for the synthesis of substituted, bicyclic 3‐benzoyl flavanone derivatives by [4+2] annulations of salicylaldehyde with chalcones in the presence of N‐heterocyclic carbene (NHC) as a catalyst, I2 as co‐catalyst and tert‐butyl hydroperoxide (TBHP) as an oxidant in ethanol was developed. The effectiveness of the developed methodology was proved with an array of electron‐deficient to electron‐rich substrates.
Potential Use of DMSA‐Containing Iron Oxide Nanoparticles as Magnetic Vehicles against the COVID‐19 Disease
Authors: Martins Elisama S. , Espindola Ariane , Britos Tatiane N. , Chagas Camila , Barbosa Emerson , Castro Carlos E. , Fonseca Fernando L. A. , Haddad Paula S. 
Published: August 2021

AbstractIron oxide magnetic nanoparticles have been employed as potential vehicles for a large number of biomedical applications, such as drug delivery. This article describes the synthesis, characterization and in vitro cytotoxic in COVID‐19 cells evaluation of DMSA superparamagnetic iron oxide magnetic nanoparticles. Magnetite (Fe3O4) nanoparticles were synthesized by co‐precipitation of iron salts and coated with meso‐2,3‐dimercaptosuccinic acid (DMSA) molecule. Structural and morphological characterizations were performed by X‐ray diffraction (XRD), Fourier transformed infrared (FT‐IR), magnetic measurements (SQUID), transmission electron microscopy (TEM), and dynamic light scattering (DLS). Our results demonstrate that the nanoparticles have a mean diameter of 12 nm in the solid‐state and are superparamagnetic at room temperature. There is no toxicity of SPIONS‐DMSA under the cells of patients with COVID‐19. Taken together the results show that DMSA‐ Fe3O4 are good candidates as nanocarriers in the alternative treatment of studied cells.
Comparison of Thermodynamic, Kinetic Forces for Three NADH Analogues to Release Hydride Ion or Hydrogen Atom in Acetonitrile
Authors: Fu Yan‐Hua , Shen Guang‐Bin , Wang Kai , Zhu Xiao‐Qing 
Published: August 2021

AbstractIn this work, the thermodynamic and kinetic forces of three NADH analogues as BNAH, HEH2, and AcrH2, to release hydride ion or hydrogen atom in acetonitrile in chemical reactions were discussed and researched, which was important for chemists to understand the real capacity of hydride‐donating, hydrogen‐atom‐donating of these three compounds. By comparing the bond dissociation free energy [ΔGo(XL)], self‐exchange reaction activation energy [ΔG≠XL/X], and thermo‐kinetic parameter [ΔG≠°(XL)] of these three compounds to release hydride ion or hydrogen atom, it's easy to find that reactions that thermodynamically favorable were not necessarily kinetically favorable. Therefore, it's unreasonable to judge the hydride‐donating ability or hydrogen‐atom‐donating ability of a compound only by its thermodynamic parameter or kinetic parameter. In addition, with these thermodynamic and kinetic parameters, we are better able to select suitable compound as model of NADH which based on different requirement in reactions.
Synthesis and Physicochemical Properties of Energetic 1,2,4,5‐Tetrazinyl Derivatives of 5‐Nitro‐2,4‐dihydro‐1,2,4‐triazol‐3‐one
Authors: Rudakov Gennady F. , Kozlov Ivan B. , Boev Nikolay V. , Zinchenko Svetlana S. , Melnikova Lyudmila Ya. , Egorshev Viacheslav Yu. , Sinditskii Valery P. 
Published: August 2021

AbstractBy replacing the pyrazolyl fragment in 3,6‐bis(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐1,2,4,5‐tetrazine with 3‐nitro‐1,2,4‐triazol‐5‐one (NTO), both mono‐ and disubstitution products have been synthesized. Further interaction of the obtained compounds with O‐ and N‐nucleophiles led to the preparation of a number of polynitrogen tetrazine derivatives, including 2‐[6‐amino‐1,2,4,5‐tetrazin‐3‐yl]‐5‐nitro‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one and 5‐nitro‐2‐ [6‐(1H‐tetrazol‐5‐ylamino)‐1,2,4,5‐tetrazine‐3‐yl]‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one. The reactions of nucleophilic substitution of symmetrically substituted tetrazine were shown to proceed more selectively. The resulting compounds were identified using 1H, 13CNMR spectroscopy, FTIR, LC‐MS, and elemental analysis, as well as using X‐ray diffraction analysis. The thermal stability of the new compounds was evaluated under isothermal and non‐isothermal conditions and their energy characteristics were calculated. An unusual drop in stability was found on going from symmetrically substituted tetrazines to asymmetric ones.