bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluation of Molecular Fingerprints for Determining Dye Aggregation on Semiconductor Surfaces
Authors: Venkatraman Vishwesh 
Published: June 2020

AbstractDye aggregation plays an important role in determining the photovoltaic performance of dye sensitized solar cells. Compared with the spectra observed in solution, it is, apriori, difficult to ascertain whether a dye is likely to show hypsochromic (H) or bathochromic (J) aggregation, until after adsorption onto the semiconductor electrode. Herein, we show that molecular fingerprint‐based methods provide a fast and efficient way to discriminate between H‐ and J‐aggregating dyes. The efficacy of the fingerprint‐based classification models is demonstrated with a diverse set of over 3000 organic dyes dissolved in different solvents. Requiring only the structure of the dye and the polarity of the solvent used, the machine learning model achieves close to 80 % classification accuracies that are comparable with models based on a combination of fragment counts and topological indices. For interested researchers, we have bundled the prediction tools as an R package.
Technische Chemie
Authors: Freund Hannsjörg , Güttel Robert , Horn Raimund , Krewer Ulrike , Sauer Jörg 
Published: June 2020

AbstractDie (elektro)chemische Stoffwandlung wird sich ändern, wenn Unternehmen die Wertschöpfungskette auf eine regenerative Energie‐ und Rohstoffbasis umstellen. Reaktoren müssen dynamische Änderungen tolerieren, und die ablaufenden Prozesse müssen auf unterschiedlichen Skalen messbar sein.
Bio‐ und Chemokatalyse in Bielefeld
Authors: Gröger Harald 
Published: June 2020

AbstractIm Dezember 2019 fand in Bielefeld die dreitägige „13th International CeBiTec Symposium: Multi‐Step Syntheses in Biology & Chemistry – An International Young Investigator Conference“ statt. Dabei tauschten sich mehr als 60 Forscher aus Akademia und Industrie über aktuelle Entwicklungen in der Enzymkatalyse und chemoenzymatischen Synthese aus sowie über Chemokatalyse und Selbstautomatisierung von Reaktionen. 20 der 27 Vorträgen kamen von Nachwuchswissenschaftlern. Abgerundet wurde die Konferenz von mehreren Poster‐Sessions.
Digitalisierung: Assistenzsystem statt Laufzettel
Authors: Landgraf Evelyn 
Published: June 2020

AbstractFür Aufgaben in produzierenden Betrieben sind oft noch Papierchecklisten vorgesehen. Wie sich diese ersetzen und dabei Abläufe optimieren lassen, zeigt der Wareneingang bei einem Basischemikalienhersteller.
Regionales Fonds‐Stipendiatentreffen in Göttingen
Authors: Legendre Christina , Becker Daniel 
Published: June 2020

AbstractMitte Februar 2020 trafen sich Stipendiaten des Fonds der Chemischen Industrie aus Niedersachsen und Thüringen an der Universität Göttingen. Die Veranstaltung hatten Dietmar Stalke, Professor für anorganische Chemie, und sein Arbeitskreis mit Stipendiaten der Fakultät organisiert. 15 Nachwuchswissenschaftler, die der FCI mit Liebig‐ oder Kekulé‐Stipendien fördert, tauschten sich aus und präsentierten ihre Arbeit.
Programmieren, drucken, messen
Authors: Zbikowski Frauke 
Published: June 2020

AbstractEtwa 200 000 Euro vergab der Fonds der Chemischen Industrie für Digitalisierungsprojekte in der Lehrerausbildung. Anfang des Jahres erhielten Hochschulen Projektmittel und investieren in Virtual‐Reality‐Ausrüstung, 3‐D‐Drucker oder leistungsstarke Tablets.
Three‐dimensional analysis of extrahepatic cholangiocarcinoma and tumor budding
Authors: Yoshizawa Tadashi , Hong Seung‐Mo , Jung DongJun , Noë Michaël , Kiemen Ashley , Wu Pei‐Hsun , Wirtz Denis , Hruban Ralph H , Wood Laura D , Oshima Kiyoko 
Published: June 2020

AbstractAdvances in tissue clearing and microscopy make it possible to study human diseases in three dimensions (3D). High‐grade tumor budding is known to be associated with poor prognosis in various cancers; however, little is known about the 3D architecture of tumor budding. Using tissue clearing, we analyzed the 3D structure of tumor budding and E‐cadherin expression in 31 extrahepatic cholangiocarcinomas. A total of 31 thick slabs (up to 5 mm) were harvested from surgically resected tumor tissue, including 27 hilar and 4 distal cholangiocarcinomas. Twenty‐eight cases were adenocarcinoma, and three were undifferentiated carcinoma. After clearing, the tissues were immunolabeled with antibodies to cytokeratin 19 and to E‐cadherin, and then visualized using light‐sheet and confocal laser scanning microscopy. Tumor budding was evaluated in hematoxylin and eosin–stained sections (2D) using standard pathological criteria. Of the 31 cancers, 13 showed low‐grade tumor budding and 18 showed high‐grade tumor budding. First, 3D analysis revealed that the neoplastic cells in tumor buds of adenocarcinoma were typically not individual islands of cells, but rather tips of attenuated protrusions connected to the main tumor. Second, adenocarcinomas with low‐grade tumor budding were composed predominantly of tubules that only focally form cords at the periphery. By contrast, adenocarcinomas with high‐grade tumor budding predominantly formed cords in both centers and peripheries of the tumors. Third, adenocarcinoma with low‐grade tumor budding was characterized by a few short protrusions with few branches, whereas adenocarcinoma with high‐grade tumor budding was characterized by longer protrusions with more branching. Finally, immunolabeling of E‐cadherin was stronger in the center of the adenocarcinoma but decreased at the tips of protrusions. E‐cadherin loss was more extensive in the protrusions of high‐grade tumor budding than in the protrusions of low‐grade tumor budding. Our findings suggest that tumor buds as seen in 2D are, in fact, cross‐sections of attenuated but contiguous protrusions extending from the main tumor. © 2020 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Preparation of dextran cryogels for separation processes of binary dye and pesticide mixtures from aqueous solutions
Authors: Ari Betul , Yetiskin Berkant , Okay Oguz , Sahiner Nurettin 
Published: June 2020

AbstractWe present mechanically strong macroporous, squeezable dextran cryogels as a column filling material for the removal and separation of binary organic dye and pesticide mixtures from aquatic medium. Dextran cryogels were prepared from aqueous solutions of dextran of various molecular weights (MWs) in the presence of 20 to 50 mol% divinyl sulfone (DVS) as a cross‐linker at −18°C. The cryogels have interconnected irregular pores of 100 μm in sizes, and exhibit 69‐84% reversible squeezability without damaging the 3D dextran network. Their total open pore volumes (6.3‐10 mL g−1), weight swelling ratios in water (1380%‐2200%), and mechanical parameters could easily be adjusted by both DVS mol% and MW of dextran. Dextran cryogel with the highest modulus (3.8 ± 0.5 MPa), compressive stress (8 ± 2 MPa) and plateau stress (0.46 ± 0.04 MPa) was obtained at 50 mol% DVS using dextran with a MW of 15 to 25 kg·mol−1. Dextran cryogels are hydrolysable at pH = 1 and 9 but stable at 7.4 independent on both the degree of cross‐linking and MW of dextran. At below 50 mol% DVS, they are blood compatible and possess slight thrombogenic effect with blood clotting index value of 98% ± 5%. They are also capable to separate binary dye and pesticide mixtures from aqueous solutions via ionic interactions.
Optomechanical investigating the impact of grafting polyamide‐6 fibers with PMMA on its intrinsic optical properties
Authors: Hamza Ahmed A. , Sokkar Taha Z. N. , El‐Bakary Mohamed A. , Sewidan Muhamed A. 
Published: June 2020

AbstractAn optomechanical characterization was carried out to investigate the influence of grafting polyamide‐6 fibers with poly (methyl methacrylate) (PMMA) on their structural relationship properties. Intrinsic optical properties of the modified sample were determined using a method based on the cold drawing process. The Mach‐Zehnder interferometer attached with mechanical drawing device was used to determine the refractive indices and birefringence of the polyamide‐6 samples at different draw ratios. A graphical method was used to determine the intrinsic birefringence of modified polyamide‐6 with PMMA and it was found to be 0.0673 which is less than pure polyamide‐6. The resulting data was used to estimate some structural parameters such as the orientation function, optical orientation angle and structural constant. The drawing effect is more significant on the modified sample than on the pure sample. It was found that the grafting process produced a material with new properties that can be used in different applications.
Bronchoalveolar lavage T cell cytokine profiles and their association with lung function in children with Mycoplasma pneumoniae ‐associated bronchiolitis obliterans
Authors: Xu Weihan , Yang Haiming , Liu Hui , Tang Xiaolei , Xu Hui , Li Huimin , Zhao Shunying 
Published: June 2020

AbstractBackgroundMycoplasma pneumoniae (M. pneumoniae) infection may progress to bronchiolitis obliterans (BO), with an underlying chronic inflammatory process. The aim of this study was to investigate the cytokine profiles in pulmonary T‐lymphocytes and their associations with lung function in patients with BO following M. pneumoniae infection.MethodsBronchoalveolar lavage (BAL) samples were obtained from 10 controls and 18 children with M. pneumoniae‐associated BO. We analyzed the BAL T cells for interferon (IFN)‐γ, interleukin (IL)‐4, IL‐9, IL‐17, CD25, and Foxp3 by intercellular flow cytometry. The associations with T‐cell subpopulations and lung function parameters were determined.ResultsIn BAL fluid, significantly increased proportions of T‐helper 1 (Th1), Th17, and Tc1 cells were found in M. pneumoniae‐associated BO patients when compared with controls. The percentages of Th17 cells showed correlations with forced expiratory volume in 1 second % predicted value (r = −0585; P < .05) and forced expiratory flow at 25% to 75% (FEF25%‐75%) % predicted value (r = −.618; P < .01). Higher proportions of Tc1 (r = −.488; P < .05) and Tc17 (r = −.542; P < .05) were significantly correlated with a reduced FEF25%‐75% % predicted value in M. pneumoniae‐associated BO patients.ConclusionsOur comprehensive cytokines analysis of BAL T cells revealed correlations of IL‐17‐producing and IFN‐γ‐producing T cells with lung function, suggesting that increased T‐cell subpopulations may play a role in M. pneumoniae‐associated BO progression.
Gut bacterial microbiome composition and statin intake—A systematic review
Authors: Dias Andreia M. , Cordeiro Gonçalo , Estevinho Maria M. , Veiga Rui , Figueira Luis , Reina‐Couto Marta , Magro Fernando ,   the Clinical Pharmacology Unit, São João Hospital University Centre
Published: June 2020

AbstractRecently, the gut microbiome has become an important field of interest. Indeed, the microbiome has been associated to numerous drug interactions and it is thought to influence the efficacy of pharmacologic treatments. Although statins are widely prescribed medications, there remains considerable variability in its therapeutic response. In this context, we aimed to investigate how statins modulate the gut microbiome and, reversely, how can the microbiome influence the course of anti‐hypercholesterolemic treatment. We conducted a systematic review by searching four online databases, in accordance with PRISMA guidelines. Studies addressing gut microbiome changes following statin treatment and those assessing statins’ response and associating it with patients’ microbiome were included. Due to the limited number of results, we decided to include studies enrolling both humans and animals. We summarized information from three human and seven animal studies and aimed to assess the influence of gut microbiome composition on statin response (Outcome 1) and to evaluate the impact of statin treatment on the gut microbiome (Outcome 2). An association between a certain microbiome composition that promoted the lipid‐lowering effect of statins was found. However, what kind of microorganisms and how they can exert this effect remains uncertain. Furthermore, statins might have a role in the modulation of the gut microbiome, but then again, it is still unknown whether this change is directly caused by the drug or another metabolic mechanism. Even though gut microbiota may have several potential therapeutic implications, its use as a personalized predictive biomarker requires further studies.
Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)
Authors: Shields George C. 
Published: June 2020

AbstractThe molecular education and research consortium in undergraduate computational chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the scientific development of faculty and undergraduates. The MERCURY faculty peer‐reviewed publication rate from 2001 to 2019 of 1.7 papers/faculty/year is 3.4 times the rate of the physical science faculty at primarily undergraduate institutions. We have worked with over 1000 students on research projects since 2001, and 75% of our undergraduate research students have been under‐represented in chemistry, either female or students of color. Approximately half of our alumni attend graduate school for the purpose of obtaining advanced degrees in STEM fields, and two‐thirds are female and/or students of color. We have had more than 1600 attendees at 18 MERCURY conferences, including 111 invited speakers, 61 of whom have been female and/or faculty of color. In this paper, the research accomplishments, transformational outcomes, and scientific productivity of the MERCURY faculty are highlighted.
EFFORT: Energy efficient framework for offload communication in mobile cloud computing
Authors: Malik Saif U. R. , Akram Hina , Gill Sukhpal Singh , Pervaiz Haris , Malik Hassan 
Published: June 2020

SummaryThere is an abundant expansion in the race of technology, specifically in the production of data, because of the smart devices, such as mobile phones, smart cards, sensors, and Internet of Things (IoT). Smart phones and devices have undergone an enormous evolution in a way that they can be used. More and more new applications, such as face recognition, augmented reality, online interactive gaming, and natural language processing are emerging and attracting the users. Such applications are generally data intensive or compute intensive, which demands high resource and energy consumption. Mobile devices are known for the resource scarcity, having limited computational power and battery life. The tension between compute/data intensive application and resource constrained mobile devices hinders the successful adaption of emerging paradigms. In the said perspective, the objective of this article is to study the role of computation offloading in mobile cloud computing to supplement mobile platforms ability in executing complex applications. This article proposes a systematic approach (EFFORT) for offload communication in the cloud. The proposed approach provides a promising solution to partially solve energy consumption issue for communication‐intensive applications in a smartphone. The experimental study shows that our proposed approach outperforms its counterparts in terms of energy consumption and fast processing of smartphone devices. The battery consumption was reduced to 19% and the data usage was reduced to 16%.
Reliability and prognostic value of radiomic features are highly dependent on choice of feature extraction platform
Authors: Fornacon-Wood Isabella , Mistry Hitesh , Ackermann Christoph J. , Blackhall Fiona , McPartlin Andrew , Faivre-Finn Corinne , Price Gareth J. , O’Connor James P. B. 
Published: June 2020

Abstract
Objective
To investigate the effects of Image Biomarker Standardisation Initiative (IBSI) compliance, harmonisation of calculation settings and platform version on the statistical reliability of radiomic features and their corresponding ability to predict clinical outcome.

Methods
The statistical reliability of radiomic features was assessed retrospectively in three clinical datasets (patient numbers: 108 head and neck cancer, 37 small-cell lung cancer, 47 non-small-cell lung cancer). Features were calculated using four platforms (PyRadiomics, LIFEx, CERR and IBEX). PyRadiomics, LIFEx and CERR are IBSI-compliant, whereas IBEX is not. The effects of IBSI compliance, user-defined calculation settings and platform version were assessed by calculating intraclass correlation coefficients and confidence intervals. The influence of platform choice on the relationship between radiomic biomarkers and survival was evaluated using univariable cox regression in the largest dataset.

Results
The reliability of radiomic features calculated by the different software platforms was only excellent (ICC > 0.9) for 4/17 radiomic features when comparing all four platforms. Reliability improved to ICC > 0.9 for 15/17 radiomic features when analysis was restricted to the three IBSI-compliant platforms. Failure to harmonise calculation settings resulted in poor reliability, even across the IBSI-compliant platforms. Software platform version also had a marked effect on feature reliability in CERR and LIFEx. Features identified as having significant relationship to survival varied between platforms, as did the direction of hazard ratios.

Conclusion
IBSI compliance, user-defined calculation settings and choice of platform version all influence the statistical reliability and corresponding performance of prognostic models in radiomics.

Key Points
• Reliability of radiomic features varies between feature calculation platforms and with choice of software version.
• Image Biomarker Standardisation Initiative (IBSI) compliance improves reliability of radiomic features across platforms, but only when calculation settings are harmonised.
• IBSI compliance, user-defined calculation settings and choice of platform version collectively affect the prognostic value of features.
Quantifying the Inter- and Intra-Annual Variations in Regional Water Consumption and Scarcity Incorporating Water Quantity and Quality
Authors: Yin Fei , Xu Chang-xin 
Published: June 2020

AbstractWater stress due to poor water quality has been becoming severe in many places across the world. Comprehensive water utility and water scarcity assessments require information integrating both water quantity and quality. While massive attentions have been paid to water quantity scarcity evaluations, little effort has been made to assess inter-annual variations of regional water scarcity resulting from both water quantity and quality. The study, taking water-abundant while stressed Jiangsu province (JSP) in eastern China as the study area, investigated (i) the development in green, blue and grey water footprint (WFs) for crop production, over 1986–2016, (ii) the inter-annual evolutions in blue and grey WFs for industry and households over 2010–2016 and (iii) the associated inter- and intra-annual variations in water scarcities resulting from water quantity and quality. Results showed that the annual total WF of crop production in JSP increased by 18% between 1986 and 2016. Grey WF accounted for 77% of the total WF at an annual average level. Crop production occupied 61% and household accounted for 34% in the total grey WF related to N. The monthly blue water scarcity levels in JSP increased by 4 (October 2016) – 62 (February 2012) folders when water quality effects were taken into account. The wetter the year, the lower the blue water scarcity of water quality and quantity. As a sensitive and crucial region with both severe water pollution scarcity and the role of water source region in the huge South-to-North water transfer project, it is of great necessity to enhance the water pollution management and increase information transparency among water authorities and consumers.
Alendronate use and bone mineral density gains in women with moderate-severe (stages 3B–5) chronic kidney disease: an open cohort multivariable and propensity score analysis from Funen, Denmark
Authors: Ali M. Sanni , Ernst Martin , Robinson Danielle E. , Caskey Fergus , Arden Nigel K. , Ben-Shlomo Yoav , Nybo Mads , Rubin Katrine H. , Judge Andrew , Cooper Cyrus , Javaid M. K. , Hermann Anne P. , Prieto-Alhambra Daniel 
Published: June 2020

Abstract
Summary
Bisphosphonates are contraindicated in moderate-to-severe chronic kidney disease patients. However, they are used to prevent fragility fractures in patients with impaired kidney function, despite a lack of evidence on their effects on bone density in these patients. We demonstrated that Alendronate had a positive effect on bone in these patients.

Purpose
This study aimed to assess the association between alendronate use and bone mineral density (BMD) change in subjects with moderate-severe chronic kidney disease (CKD).

Methods
We created a cohort of CKD stage 3B–5 patients by linking all DXA-based measurements in the Funen area, Denmark, to biochemistry, national health registries and filled prescriptions. Exposure was dispensation of alendronate and the outcome was annualized percentage change in BMD at the femoral neck, total hip and lumbar spine. Individuals were followed from first BMD to the latest of subsequent DXA measurements. Alendronate non-users were identified using incidence density sampling and matched groups were created using propensity scores. Linear regression was used to estimate average differences in the annualized BMD.

Results
Use of alendronate was rare in this group of patients: propensity score matching (PSM) resulted in 71 alendronate users and 142 non-users with stage 3B–5 CKD (as in the 1 year before DXA). Whilst alendronate users gained an average 1.07% femoral neck BMD per year, non-users lost an average of 1.59% per annum. The PSM mean differences in annualized BMD were + 2.65% (1.32%, 3.99%), + 3.01% (1.74%, 4.28%) and + 2.12% (0.98%, 3.25%) at the femoral neck, total hip and spine BMD, respectively, all in favour of alendronate users.

Conclusion
In a real-world cohort of women with stage 3B–5 CKD, use of alendronate appears associated with a significant improvement of 2–3% per year in the femoral neck, total hip and spine BMD. More data are needed on the anti-fracture effectiveness and safety of bisphosphonate therapy in moderate-severe CKD.
Molecular Landscape of Acute Myeloid Leukemia: Prognostic and Therapeutic Implications
Authors: Marando Ludovica , Huntly Brian J. P. 
Published: June 2020

Abstract
Purpose of Review
The field of acute myeloid leukemia (AML) has been revolutionized in recent years by the advent of high-throughput techniques, such as next-generation sequencing. In this review, we will discuss some of the recently identified mutations that have defined a new molecular landscape in this disease, as well as their prognostic, predictive, and therapeutic implications.

Recent Findings
Recent studies have shown how many cases of AML evolve from a premalignant period of latency characterized by the accumulation of several mutations and the emergence of one or multiple dominant clones. The pattern of co-occurring mutations and cytogenetic abnormalities at diagnosis defines risk and can determine therapeutic approaches to induce remission. Besides the genetic landscape at diagnosis, the continued presence of particular gene mutations during or after treatment carries prognostic information that should further influence strategies to maintain remission in the long term.

Summary
The recent progress made in AML research is a seminal example of how basic science can translate into improving clinical practice. Our ability to characterize the genomic landscape of individual patients has not only improved our ability to diagnose and prognosticate but is also bringing the promise of precision medicine to fruition in the field.