bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fatigue assessment of cut edges in high strength steel – Influence of surface quality
Authors: Stenberg T. , Lindgren E. , Barsoum Z. , Barmicho I. 
Published: June 2017

AbstractThe influence of surface roughness on the fatigue strength in high strength steels and different cutting processes are studied. Fatigue testing is conducted on S700 and S960 material for different plate thicknesses cut in dog bone specimens using oxygen, plasma, laser and waterjet cutting. The surface roughness is measured for all specimens and residual stress measurements are carried out. Estimations of the fatigue strength are made based on the measured surface roughness and the ISO 9013:2002 standard for thermal cutting quality tolerances. The testing shows a 15–70 % increase in the fatigue strength compared to the estimation, proving a weak connection between the surface quality levels in ISO 9013:2002 and the fatigue test results. Different codes and design recommendations (IIW, EC3 and EN 13001) for fatigue strength of cut surfaces are compared with the fatigue test results which clearly shows an increased fatigue strength with enhanced quality and steel grades. However, the codes and design recommendations do not allow for any fatigue strength improvement with improved quality and increased yield strength.
Predicting the Enzymatic Hydrolysis Half‐lives of New Chemicals Using Support Vector Regression Models Based on Stepwise Feature Elimination
Authors: Shen Wanxiang , Xiao Tao , Chen Shangying , Liu Feng , Chen Yu Zong , Jiang Yuyang 
Published: June 2017

AbstractThe enzymatic hydrolysis of chemicals, which is important for in vitro drug metabolism assays, is an important indicator of drug stability profiles during drug discovery and development. Herein, we employed a stepwise feature elimination (SFE) method with nonlinear support vector machine regression (SVR) models to predict the in vitro half‐lives in human plasma/blood of various esters. The SVR model was developed using public databases and literature‐reported data on the half‐lives of esters in human plasma/blood. In particular, the SFE method was developed to prevent over fitting and under fitting in the nonlinear model, and it provided a novel and efficient method of realizing feature combinations and selections to enhance the prediction accuracy. Our final developed model with 24 features effectively predicted an external validation set using the time‐split method and presented reasonably good R2 values (0.6) and also predicted two completely independent validation datasets with R2 values of 0.62 and 0.54; thus, this model performed much better than other prediction models.
Energy‐based Neural Networks as a Tool for Harmony‐based Virtual Screening
Authors: Zhokhova Nelly I. , Baskin Igor I. 
Published: June 2017

AbstractIn Energy‐Based Neural Networks (EBNNs), relationships between variables are captured by means of a scalar function conventionally called “energy”. In this article, we introduce a procedure of “harmony search”, which looks for compounds providing the lowest energies for the EBNNs trained on active compounds. It can be considered as a special kind of similarity search that takes into account regularities in the structures of active compounds. In this paper, we show that harmony search can be used for performing virtual screening. The performance of the harmony search based on two types of EBNNs, the Hopfield Networks (HNs) and the Restricted Boltzmann Machines (RBMs), was compared with the performance of the similarity search based on Tanimoto coefficient with “data fusion”. The AUC measure for ROC curves and 1 %‐enrichment rates for 20 targets were used in the benchmarking. Five different scores were computed: the energy for HNs, the free energy and the reconstruction error for RBMs, the mean and the maximum values of Tanimoto coefficients. The performance of the harmony search was shown to be comparable or even superior (significantly for several targets) to the performance of the similarity search. Important advantages of using the harmony search for virtual screening are very high computational efficiency of prediction, the ability to reveal and take into account regularities in active structures, flexibility and interpretability of models, etc.
A fast multitarget inverse treatment planning strategy optimizing dosimetric measures for high‐dose‐rate (HDR) brachytherapy
Authors: Guthier Christian V. , Damato Antonio L. , Viswanathan Akila N. , Hesser Juergen W. , Cormack Robert A. 
Published: June 2017

PurposeIn this study, we introduce a novel, fast, inverse treatment planning strategy for interstitial high‐dose‐rate (HDR) brachytherapy with multiple regions of interest solely based on dose‐volume‐histogram‐related dosimetric measures (DMs).MethodsWe present a new problem formulation of the objective function that approximates the indicator variables of the standard DM optimization problem with a smooth logistic function. This problem is optimized by standard gradient‐based methods. The proposed approach is then compared against state‐of‐the‐art optimization strategies.ResultsAll generated plans fulfilled prescribed DMs for all organs at risk. Compared to clinical practice, a statistically significant improvement in coverage of target structures was achieved. Simultaneously, DMs representing high‐dose regions were significantly reduced . The novel optimization strategies run‐time was (0.8 ± 0.3) s and thus outperformed the best competing strategies of the state of the art. In addition, the novel DM‐based approach was associated with a statistically significant increase in the number of active dwell positions and a decrease in the maximum dwell time.ConclusionsThe generated plans showed a clinically significant increase in target coverage with fewer hot spots, with an optimization time approximately three orders of magnitude shorter than manual optimization currently used in clinical practice. As optimization is solely based on DMs, intuitive, interactive, real‐time treatment planning, which motivated the adoption of manual optimization in our clinic, is possible.
Technical Note: A 3‐D rendering algorithm for electromechanical wave imaging of a beating heart
Authors: Nauleau Pierre , Melki Lea , Wan Elaine , Konofagou Elisa 
Published: June 2017

PurposeArrhythmias can be treated by ablating the heart tissue in the regions of abnormal contraction. The current clinical standard provides electroanatomic 3‐D maps to visualize the electrical activation and locate the arrhythmogenic sources. However, the procedure is time‐consuming and invasive. Electromechanical wave imaging is an ultrasound‐based noninvasive technique that can provide 2‐D maps of the electromechanical activation of the heart. In order to fully visualize the complex 3‐D pattern of activation, several 2‐D views are acquired and processed separately. They are then manually registered with a 3‐D rendering software to generate a pseudo‐3‐D map. However, this last step is operator‐dependent and time‐consuming.MethodsThis paper presents a method to generate a full 3‐D map of the electromechanical activation using multiple 2‐D images. Two canine models were considered to illustrate the method: one in normal sinus rhythm and one paced from the lateral region of the heart. Four standard echographic views of each canine heart were acquired. Electromechanical wave imaging was applied to generate four 2‐D activation maps of the left ventricle. The radial positions and activation timings of the walls were automatically extracted from those maps. In each slice, from apex to base, these values were interpolated around the circumference to generate a full 3‐D map.ResultsIn both cases, a 3‐D activation map and a cine‐loop of the propagation of the electromechanical wave were automatically generated. The 3‐D map showing the electromechanical activation timings overlaid on realistic anatomy assists with the visualization of the sources of earlier activation (which are potential arrhythmogenic sources). The earliest sources of activation corresponded to the expected ones: septum for the normal rhythm and lateral for the pacing case.ConclusionsThe proposed technique provides, automatically, a 3‐D electromechanical activation map with a realistic anatomy. This represents a step towards a noninvasive tool to efficiently localize arrhythmias in 3‐D.
U.S. Food and Drug Administration approval summary: Eltrombopag for the treatment of pediatric patients with chronic immune (idiopathic) thrombocytopenia
Authors: Ehrlich Lori A. , Kwitkowski Virginia E. , Reaman Gregory , Ko Chia‐Wen , Nie Lei , Pazdur Richard , Farrell Ann T. 
Published: June 2017

AbstractThe U.S. Food and Drug Administration (FDA) approved eltrombopag for pediatric patients with chronic immune (idiopathic) thrombocytopenia (ITP) ages ≥6 on June 11, 2015, and ages ≥1 on August 24, 2015. Approval was based on the FDA review of two randomized trials that included 159 pediatric patients with chronic ITP who had an insufficient response to corticosteroids, immunoglobulins, or splenectomy. This manuscript describes the basis for approval of these applications. The FDA concluded that eltrombopag has shown efficacy and a favorable benefit to risk profile for pediatric patients with chronic ITP.
Regular exercise improves the well‐being of parents of children with cancer
Authors: Halliday Gail C. , Miles Gordon C. P. , Marsh Julie A. , Kotecha Rishi S. , Alessandri Angela J. 
Published: June 2017

AbstractAimParents of children with cancer describe impaired physical and social functioning, sleep disturbance and poor mental health. Exercise‐related interventions impact positively on these quality of life domains, but have not been examined in this population. The aim of this longitudinal pilot study was to explore the feasibility of a 12‐week pedometer‐monitored walking intervention among parents of children with cancer, assessing adherence to a set activity target of 70,000 steps per week, and to explore the benefits of physical activity on mental and physical health.MethodsParents were provided with a pedometer and requested to achieve a daily step count of 10,000 steps per day for 12 weeks. Mood, well‐being and psychological distress were examined using validated questionnaires (Profile of Mood States 2nd edition [POMS‐2], Distress Thermometer for Parents [DT‐P] and Depression Anxiety Stress Scales [DASS‐42]) at baseline, midpoint (6 weeks) and endpoint (12 weeks) to identify changes in these domains with increased activity.ResultsFifteen parents were recruited. The majority increased their counts during the first 4 weeks of the study and maintained this to week 8 (n = 12). Time‐dependent improvements were identified in the following psychometric test outcomes at week 12: DT‐P score (likelihood ratio test [LRT] P = 0.02), POMS‐2 total mood disturbance (LRT P = 0.03), fatigue inertia (LRT P = 0.009), tension anxiety (LRT P = 0.007) and vigour activity (LRT P = 0.001).ConclusionsMental health benefits of a pedometer‐based exercise intervention for parents of children with cancer were identified. Such programs should be included in a holistic approach to improve the psychological outcomes of parents whose children are receiving treatment for cancer.
Pencil beam scanned protons for the treatment of patients with Ewing sarcoma
Authors: Weber Damien C. , Murray Fritz R. , Correia Dora , Bolsi Alessandra , Frei‐Welte Martina , Pica Alessia , Lomax Antony J. , Schneider Ralf , Bachtiary Barbara 
Published: June 2017

AbstractBackgroundFew data exist regarding the clinical outcome of patients with Ewing sarcoma (EWS) treated with pencil beam scanning proton therapy (PT). We report the outcome of children, adolescents and young adults (AYA) treated with PT at the Paul Scherrer Institute.MaterialsThirty‐eight patients (median age, 9.9 years) received a median dose of 54.9 Gy(RBE) (where RBE is relative biologic effectiveness). Size of the tumor ranged from 1.7 to 24 cm. Most common primary site was axial/pelvic (n = 27; 71%). Four patients (11%) presented with metastases at diagnosis. Twenty (53%) patients had chemo‐PT only. Median follow‐up was 49.6 months (range, 9.2–131.7).ResultsThe 5‐year actuarial rate of local control (LC), distant metastasis‐free survival (DMFS), and overall survival (OS) were 81.5%, 76.4%, and 83.0%, respectively. All local recurrences occurred in field and in patients with nonextremity primaries. Six patients died, all of tumor progression. Age < 10 years was a favorable factor of borderline significance for LC (P = 0.05) and OS (P = 0.05), but was significant for DMFS (P = 0.003). Tumor volume <200 ml was a significant prognostic factors for DMFS (P = 0.03), but not for OS (P = 0.07). Metastasis at diagnosis was a strong predictor of local failure (P = 0.003). Only two grade 3 late toxicities were observed. The 5‐year actuarial rate of grade 3 toxicity‐free survival was 90.9%.ConclusionsThese preliminary data suggest that the outcomes of children and AYA with EWS are good and PT was well tolerated with few late adverse events. The local and distant tumor control for older patients with large pre‐PT tumor volumes remains problematic.
Four‐membered cyclic peroxides: Carriers of chemical energy
Authors: Bastos Erick Leite , Farahani Pooria , Bechara Etelvino J.H. , Baader Wilhelm Josef 
Published: June 2017

AbstractFour‐membered cyclic peroxides are high‐energy compounds often associated to cold light emission, but whose chemical and biological roles are still matters of debate. The often‐dangerous synthesis of 1,2‐dioxetanes, achieved around 50 years ago, has been mastered over the years to a point where some derivatives are commercially available. This fact does not imply that 1,2‐dioxetanes can be conveniently prepared in the gram scale or that the synthesis of analogous 1,2‐dioxetanones and the elusive 1,2‐dioxetanedione are simple. Important questions on the mechanism of chemiluminescence and bioluminescence reactions are under experimental and theoretical scrutiny. The available data have contributed to relate structural and medium effects to the quantum efficiency of these compounds to produce excited states. Consequently, such peroxides have been suggested to produce biologically relevant electronically excited species in vivo in the absence of light. The connection of this hypothesis with melanin‐mediated photodamage in the dark has renewed the interest in such cyclic peroxides. This review gives some insight on the synthesis, chemiluminescence mechanism, and biological relevance of 1,2‐dioxetanes, 1,2‐dioxetanones, and 1,2‐dioxetanedione and provides practical protocols for those interested in engaging this field.
Systematic review on the proteomic profile of Mycobacterium tuberculosis exposed to drugs
Authors: Campanerut‐Sá Paula Aline Zanetti , Ghiraldi‐Lopes Luciana Dias , Meneguello Jean Eduardo , Teixeira Jorge Juarez Vieira , Scodro Regiane Bertin de Lima , Siqueira Vera Lucia Dias , Svidzinski Terezinha Inez Estivalet , Pavan Fernando Rogério , Cardoso Rosilene Fressatti 
Published: June 2017

AbstractThe authors present an overview about proteomics studies in Mycobacterium tuberculosis exposed to some anti‐tuberculosis drugs and new candidates, using two‐dimensional gel electrophoresis and mass spectrometry. To date, that the authors have knowledge, this is the first studies that was performed specifically in M. tuberculosis using systematic review on electronic literature conducted in three databases using the following search terms: tuberculosis OR mycobacterium tuberculosis, proteome OR proteomics, and mass spectrometry electrospray ionization OR matrix‐assisted laser desorption ionization OR two‐dimensional gel electrophoresis. By electronic search, 622 abstracts of the original articles published from November 2003 to March 2016 were selected. After the selection, four articles fulfill proposed criteria and were included in this study. The studies reported changes in the protein profile of M. tuberculosis after exposure to isoniazid, ethambutol, streptomycin, ofloxacin, moxifloxacin and two new drugs candidates, SQ109 and ATB107. In conclusion, the proteins changes were related to the synthesis of mycolic acids, cellular metabolism pathways, bacterial stress and starvation.
Quantitative proteome analysis of plasma microparticles for the characterization of HCV‐induced hepatic cirrhosis and hepatocellular carcinoma
Authors: Taleb Raghda Saad Zaghloul , Moez Pacint , Younan Doreen , Eisenacher Martin , Tenbusch Matthias , Sitek Barbara , Bracht Thilo 
Published: June 2017

PurposeHepatocellular carcinoma (HCC) is the most common primary malignant liver tumor and a leading cause of cancer‐related deaths worldwide. Cirrhosis induced by hepatitis‐C virus (HCV) infection is the most critical risk factor for HCC. However, the mechanism of HCV‐induced carcinogenesis is not fully understood. Plasma microparticles (PMP) contribute to numerous physiological and pathological processes and contain proteins whose composition correlates to the respective pathophysiological conditions.Experimental designWe analyzed PMP from 22 HCV‐induced cirrhosis patients, 16 HCV‐positive HCC patients with underlying cirrhosis and 18 healthy controls. PMP were isolated using ultracentrifugation and analyzed via label‐free LC‐MS/MS.ResultsWe identified 840 protein groups and quantified 507 proteins. 159 proteins were found differentially abundant between the three experimental groups. PMP in both disease entities displayed remarkable differences in the proteome composition compared to healthy controls. Conversely, the proteome difference between both diseases was minimal. GO analysis revealed that PMP isolated from both diseases were significantly enriched in proteins involved in complement activation, while endopeptidase activity was downregulated exclusively in HCC patients.ConclusionThis study reports for the first time a quantitative proteome analysis for PMP from patients with HCV‐induced cirrhosis and HCC. Data are available via ProteomeXchange with identifier PXD005777.
New horizon for breast cancer biomarker discoveries: What might the liquid biopsy of nipple aspirate fluid hold?
Authors: Mannello Ferdinando 
Published: June 2017

AbstractThe existence of cellular, molecular and biochemical heterogeneity of human breast cancers reveals the intricacy of biomarkers complexity, stimulating studies on new approaches (like “liquid biopsies”) for the improvements in precision medicine. Breast cancer is recognized as a leading cause of morbidity and mortality worldwide with tumors significantly diverse and containing many types of cells showing different genetic and epigenetic profiles. In this field, the technology of liquid biopsy (applied to a fluid produced by breast gland, named nipple aspirate fluids, NAF) highlights the power of combining basic and clinical research. NAF is the mirror of the entire ductal/alveolar breast tree providing almost complete proteomic profile and a valuable source for biomarker discovery, in non‐invasive manner than tissue biopsies. The liquid biopsy technology using NAF may represent the outstanding breakthrough of proteomic cancer research revealing novel diagnostic and prognostic applications. In conjunction to metabolomic and degradome profiling, the use of NAF as liquid biopsy approach will improve the detection of changes in the cellular microenvironment of the breast tumors, understanding molecular and biochemical mechanisms which drive breast tumor initiation, maintenance and progression, and finally enhancing the development of novel drug targets and new treatment strategies.
High‐resolution air–sea coupling impact on two heavy precipitation events in the Western Mediterranean
Authors: Rainaud R. , Brossier C. Lebeaupin , Ducrocq V. , Giordani H. 
Published: June 2017

The Mediterranean Sea is an important source of heat and moisture for heavy precipitation events (HPEs). Moreover, the ocean mixed layer (OML) evolves rapidly under such intense events. Whereas short‐term numerical weather prediction systems generally use low‐resolution non‐evolving sea surface temperature (SST), the development of high‐resolution high‐frequency coupled system allows us to fully take into account the fine‐scale interactions between the low‐level atmosphere and the OML which occur during HPEs.The aim of this study is to investigate the impact of fine‐scale air–sea interactions and coupled processes involved during the HPEs which occurred during 12–15 October 2012 (IOP13) and 26–28 October 2012 (IOP16a/b) of the HyMeX first field campaign. For that purpose, the high‐resolution coupled system AROME‐NEMO WMED was developed. This system is based on the 2.5 km‐resolution non‐hydrostatic convection‐permitting atmospheric model AROME‐WMED and the 1/36°‐resolution NEMO‐WMED36 ocean model. The coupling frequency is 1 h. To distinguish the effects due to the change in the initial SST field from that due to the interactive 3D ocean, the coupled run is compared to two AROME‐WMED atmosphere‐only experiments with no SST evolution during the 48 h forecast cycles—one using the AROME‐WMED SST analysis, the second using the SST field of the coupled experiment each day at 0000 UTC. The results of the three experiments re‐assert that the SST initial condition strongly influences the HPE forecast, in terms of intensity and location. With water budget analyses, the significant impact of the ocean interactive evolution on the surface evaporation water supply for HPEs is also highlighted. In cases of strong and intense air–sea exchanges, as in the mistral event of IOP16b, the coupling reproduces the intense and rapid surface cooling and demonstrates the importance of representing the ocean turbulent mixing with entrainment at the OML base.
Selective separation of strontium by multitopic ion‐pair receptor: A DFT exploration
Authors: Sadhu Biswajit , Sundararajan Mahesh , Pillai Anilkumar , Singh Rajvir , Bandyopadhyay Tusar 
Published: June 2017

AbstractSelective extraction of a radionuclide in the presence of other interfering ions is one of the vital steps in the back‐end‐of‐the‐nuclear fuel cycle. The presence of interfering cations (such as Ca2+) in the radioactive waste and involvement of multiple separation steps are known to be bottlenecks in the efficient Sr2+ extraction. Here, using free energy corrected density functional theory, we have proposed a two‐step Sr2+ extraction methodology in nitrate media in the presence of interfering Ca2+ ion using a multitopic ion‐pair receptor, which was earlier reported to be strongly selective for K+ (Kim et al. J. Am. Chem. Soc. 2012, 134, 1782–1792). To depict the correct free energy trend in the proposed extraction processes, the most probable binding mode of the metal (Sr2+, Ca2+, and K+) nitrates in the host are identified. In excellent agreement with the previously reported experiment, Crown/Pyrrole (C/P) binding is noted to be the most preferable mode for KNO3, where K+ and
occupied the Crown (C) and Pyrrole (P) site, respectively. However, the divalent metal ions (Ca2+ and Sr2+) are noted to marginally prefer Crown/Crown‐Pyrrole (C/CP) mode, in which metal reside at the C site while two nitrates occupy the P site and also simultaneously bind at the outer sphere of C site to coordinate with the metal via monodentate motif. Based on the free energy of extraction, we predict that the selective separation of chemically alike Ca2+/Sr2+ pair is indeed achievable using this receptor. We propose that once [Sr(NO3)2] is extracted in organic media, the receptor's high affinity toward K+ in nitrate media can be used to back strip Sr2+ to the aqueous phase.