bluuebunny/crossref_metadata_2025 huggingface dataset:
A Primer about Machine Learning in Catalysis – A Tutorial with Code
Authors: Palkovits Stefan
Published: March 2020

Based on a well‐edited dataset from literature by Schmack et al.[1] this manuscript provides a tutorial‐like introduction to Machine Learning (ML) and Data Science (DS) based on the actual programming code in the Python programming language. The study will not only try to illustrate a ML workflow, but will also show important tasks like hyperparameter tuning and data pre‐processing which often cover much of the time of an actual study. Moreover, the study spans from classical ML methods to Deep Learning with Neural Networks.
The Relation Between Position and Chemical Composition of Bis‐Indole Substituents Determines Their Interactions with G‐Quadruplex DNA
Authors: Prasad Bagineni , Das Rabindra Nath , Jamroskovic Jan , Kumar Rajendra , Hedenström Mattias , Sabouri Nasim , Chorell Erik
Published: March 2020

G‐quadruplex (G4) DNA structures are linked to fundamental biological processes and human diseases, which has triggered the development of compounds that affect these DNA structures. However, more knowledge is needed about how small molecules interact with G4 DNA structures. This study describes the development of a new class of bis‐indoles (3,3‐diindolyl‐methyl derivatives) and detailed studies of how they interact with G4 DNA using orthogonal assays, biophysical techniques, and computational studies. This revealed compounds that strongly bind and stabilize G4 DNA structures, and detailed binding interactions which for example, show that charge variance can play a key role in G4 DNA binding. Furthermore, the structure–activity relationships generated opened the possibilities to replace or introduce new substituents on the core structure, which is of key importance to optimize compound properties or introduce probes to further expand the possibilities of these compounds as tailored research tools to study G4 biology.
Discovering Intermetallics Through Synthesis, Computation, and Data‐Driven Analysis
Authors: Lotfi Sogol , Brgoch Jakoah
Published: March 2020

Intermetallics adopt an array of crystal structures, boast diverse chemical compositions, and possess exotic physical properties that have led to a wide range of applications from the biomedical to aerospace industries. Despite a long history of intermetallic synthesis and crystal structure analysis, identifying new intermetallic phases has remained challenging due to the prolonged nature of experimental phase space searching or the need for fortuitous discovery. In this Minireview, new approaches that build on the traditional methods for materials synthesis and characterization are discussed with a specific focus on realizing novel intermetallics. Indeed, advances in the computational modeling of solids using density functional theory in combination with structure prediction algorithms have led to new high‐pressure phases, functional intermetallics, and aided experimental efforts. Furthermore, the advent of data‐centered methodologies has provided new opportunities to rapidly predict crystal structures, physical properties, and the existence of unknown compounds. Describing the research results for each of these examples in depth while also highlighting the numerous opportunities to merge traditional intermetallic synthesis and characterization with computation and informatics provides insight that is essential to advance the discovery of metal‐rich solids.
Direct Transformation of Arenols Based on C—O Activation
Authors: Liu Feng , Jiang Hao‐jun , Zhou Yi , Shi Zhang‐jie
Published: March 2020

In the view of substrate availability, atomic efficiency and cost, directly using arenols as coupling partners in cross‐coupling, would be one of the most attractive goals. Up to date, many efforts have been made to activate the C—O bond of phenols with different strategies, for example, through in‐situ formed intermediates, through a catalytic reductive dearomatization‐condensation‐rearomatization sequence or catalytic deoxygenation. In this review, we summarized recent advances in cross‐couplings of arenols as the electrophiles via C—O activation.
N‐Substituted Nipecotic Acids as (S)‐SNAP‐5114 Analogues with Modified Lipophilic Domains
Authors: Böck Michael C. , Höfner Georg , Wanner Klaus T.
Published: March 2020

Potential mGAT4 inhibitors derived from the lead substance (S)‐SNAP‐5114 have been synthesized and characterized for their inhibitory potency. Variations from the parent compound included the substitution of one of its aromatic 4‐methoxy and 4‐methoxyphenyl groups, respectively, with a more polar moiety, including a carboxylic acid, alcohol, nitrile, carboxamide, sulfonamide, aldehyde or ketone function, or amino acid partial structures. Furthermore, it was investigated how the substitution of more than one of the aromatic 4‐methoxy groups affects the potency and selectivity of the resulting compounds. Among the synthesized test substances (S)‐1‐{2‐[(4‐formylphenyl)bis(4‐methoxyphenyl)‐methoxy]ethyl}piperidine‐3‐carboxylic acid, that features a carbaldehyde function in place of one of the aromatic 4‐methoxy moieties of (S)‐SNAP‐5114, was found to have a pIC50 value of 5.89±0.07, hence constituting a slightly more potent mGAT4 inhibitor than the parent substance while showing comparable subtype selectivity.
Mutational profile of endometrial hyperplasia and risk of progression to endometrioid adenocarcinoma
Authors: Russo Mariano , Newell Jordan M. , Budurlean Laura , Houser Kenneth R. , Sheldon Kathryn , Kesterson Joshua , Phaeton Rebecca , Hossler Carrie , Rosenberg Jennifer , DeGraff David , Shuman Lauren , Broach James R. , Warrick Joshua I.
Published: March 2020

Background

Endometrial hyperplasia is a precursor to endometrioid adenocarcinoma (EMC), the most common uterine cancer. The likelihood of progression to carcinoma may be evaluated by histologic subclassification of endometrial hyperplasia, although these subclasses are subjective and only modestly reproducible among pathologists. Patient care would be improved by a more objective test to predict the risk of cancer progression.

Methods

Next‐generation sequencing was performed on archived endometrial biopsy specimens from a retrospective cohort of women with endometrial hyperplasia. Cases were considered to be either progressing if the patient subsequently developed EMC or resolving if the patient had a subsequent negative tissue sampling or no cancer during medium‐term follow‐up (32 patients: 15 progressing and 17 resolving). Somatic mutations in endometrial hyperplasia were assessed for enrichment in progressing cases versus resolving cases, with an emphasis on genes commonly mutated in EMC.

Results

Several mutations were more common in progressing hyperplasia than resolving hyperplasia, although significant overlap was observed between progressing and resolving cases. Mutations included those in PTEN, PIK3CA, and FGFR2, genes commonly mutated in EMC. Mutations in ARID1A and MYC were seen only in progressing hyperplasia, although these were uncommon; this limited diagnostic sensitivity. Progressing hyperplasia demonstrated an accumulation of mutations in oncogenic signaling pathways similarly to endometrial carcinoma.

Conclusions

Because of mutational differences between progressing and nonprogressing hyperplasia, mutational analysis may predict the risk of progression from endometrial hyperplasia to EMC.
S−H…O and O−H…O Hydrogen Bonds‐Comparison of Dimers of Thiocarboxylic and Carboxylic Acids
Authors: Aarabi Mohammad , Gholami Samira , Grabowski Sławomir J.
Published: March 2020

ωB97‐XD/aug‐cc‐pVTZ calculations were performed on dimers of selected thiocarboxylic acids and on analogous carboxylic acids. The sample of calculated thiocarboxylic acids is an extension of the Cambridge Structural Database search that contains only a few such structures. The Natural Bond Orbital (NBO) method, Symmetry‐Adapted Perturbation Theory (SAPT) approach, Non‐Covalent Interaction (NCI) method and Quantum Theory of Atoms in Molecules (QTAIM) were applied additionally to analyse interactions in dimers of thiocarboxylic and carboxylic acids. The insights into crystal structures as well as into results of calculations show that the formation of S−H…O hydrogen bonds between molecules of thiocarboxylic acids is steered by the same mechanisms as the formation of much stronger O−H…O hydrogen bonds in carboxylic acids. The intramolecular O−H…O and C−H…S hydrogen bonds occurring in few considered structures are also analysed.
Methods and Approaches for the Solid‐Phase Synthesis of Peptide Alcohols
Authors: Ferrer‐Gago Fernando J. , Koh Li Quan
Published: March 2020

Many methods have been developed for attaching an alcohol functionality to a solid support. However, not all of these methods are used to obtain peptide alcohols. In this Minireview, we will discuss several of the most important methods and approaches for the synthesis of peptide alcohols and the attachment of hydroxy groups to a solid support for the synthesis of cyclic peptides. Some of the methods include the use of functionalized Wang resin and the attachment of an alcohol to an enol ether resin. We also discuss the use of the chlorotrityl resin, one of the most common linkers used to obtain peptide alcohols. In addition, we outline the recently developed resins with the Rink, Ramage and Sieber handles. The majority of these methods have been used to synthesize many important drugs, such as octreotide and the antibiotic peptaibols.
Real‐time polymerase chain reaction quantification of the salivary levels of cariogenic bacteria in patients with orthodontic fixed appliances
Authors: Al‐Melh Manal A. , Bhardwaj Radhika G. , Pauline Eunice M. , Karched Maribasappa
Published: March 2020

Aim

The aim was to investigate the salivary detection frequencies and quantities of caries‐associated bacteria from patients with orthodontic brackets.

Methods

Patients wearing orthodontic brackets (n= 40, mean age = 26 years) and healthy controls without brackets (n= 40, mean age = 17 years) were enrolled in the study. Saliva samples from each patient was collected. After DNA purification, target species comprising streptococci and aLactobacillusspecies were detected and quantified from the samples using polymerase chain reaction (PCR) and real‐time quantitative PCR.

Results

Detection frequencies did not differ between the orthodontic patients and the control subjects for any target species except forStreptococcussobrinus, which showed significantly lower detection rates in orthodontic patients (p < .05).Lactobacillus caseiandStreptococcus gordoniiwere found at the highest detection frequencies with both species being detected in 38 (95%) of the saliva samples of orthodontic patients. Similarly,L. caseiandStreptococcus salivariuswere the species with highest detection frequencies (35, 87.5%) in the control subjects. Real‐time PCR revealed thatStreptococcus mutansandS. salivariusquantities were significantly higher in orthodontic patients than in the control subjects (p < .05).

Conclusions

Application of orthodontic brackets for 12 months leads to increased salivary levels of cariogenic bacteria and may serve as a potential risk factor for caries initiation.
Improvement of predictive ability in maize hybrids by including dominance effects and marker × environment models
Authors: Ferrão Luís Felipe V. , Marinho Caillet D. , Munoz Patricio R. , Resende Jr Marcio F. R.
Published: March 2020

Hybrid breeding programs are driven by the potential to explore the heterosis phenomenon in traits with nonadditive inheritance. Traditionally, progress has been achieved by crossing lines from different heterotic groups and measuring phenotypic performance of hybrids in multiple environment trials. With the reduction in genotyping prices, genomic selection has become a reality for phenotype prediction and is a promising tool to predict hybrid performances. However, its prediction ability is directly associated with models that represent the trait and breeding scheme under investigation. Herein we assessed modeling approaches where dominance effects and multienvironment were considered for genomic selection in maize (Zea mays L.) hybrids. To this end, we evaluated the predictive ability of grain yield and grain moisture collected over three cycles in different locations. Hybrid genotypes were inferred in silico based on their parental inbred lines using single nucleotide polymorphism (SNP) markers obtained via a 500k SNP chip. We considered the importance to decompose additive and dominance marker effects into components that are constant across environments and deviations that are group specific. Prediction within and across environments were tested. The incorporation of dominance effect increased the predictive ability for grain production by up to 30%. Contrastingly, additive models yielded better results for grain moisture. For multienvironment modeling, the inclusion of interaction effects increased the predictive ability overall. More generally, we demonstrate that including dominance and genotype × environment interactions resulted in gains in accuracy and hence could be considered for implementation in genomic selection in maize breeding programs.
Unsustainable anthropogenic mortality disrupts natal dispersal and promotes inbreeding in leopards
Authors: Naude Vincent N. , Balme Guy A. , O'Riain Justin , Hunter Luke T.B. , Fattebert Julien , Dickerson Tristan , Bishop Jacqueline M.
Published: March 2020

Anthropogenic mortality of wildlife is typically inferred from measures of the absolute decline in population numbers. However, increasing evidence suggests that indirect demographic effects including changes to the age, sex, and social structure of populations, as well as the behavior of survivors, can profoundly impact population health and viability. Specifically, anthropogenic mortality of wildlife (especially when unsustainable) and fragmentation of the spatial distribution of individuals (home‐ranges) could disrupt natal dispersal mechanisms, with long‐term consequences to genetic structure, by compromising outbreeding behavior and gene flow. We investigate this threat in African leopards (Panthera pardus pardus), a polygynous felid with male‐biased natal dispersal. Using a combination of spatial (home‐range) and genetic (21 polymorphic microsatellites) data from 142 adult leopards, we contrast the structure of two South African populations with markedly different histories of anthropogenically linked mortality. Home‐range overlap, parentage assignment, and spatio‐genetic autocorrelation together show that historical exploitation of leopards in a recovering protected area has disrupted and reduced subadult male dispersal, thereby facilitating opportunistic male natal philopatry, with sons establishing territories closer to their mothers and sisters. The resultant kin‐clustering in males of this historically exploited population is comparable to that of females in a well‐protected reserve and has ultimately led to localized inbreeding. Our findings demonstrate novel evidence directly linking unsustainable anthropogenic mortality to inbreeding through disrupted dispersal in a large, solitary felid and expose the genetic consequences underlying this behavioral change. We therefore emphasize the importance of managing and mitigating the effects of unsustainable exploitation on local populations and increasing habitat fragmentation between contiguous protected areas by promotingin siturecovery and providing corridors of suitable habitat that maintain genetic connectivity.
Infarct‐like myocarditis with coronary vasculitis and aneurysm formation caused by Epstein–Barr virus infection
Authors: Chimenti Cristina , Verardo Romina , Grande Claudia , Francone Marco , Frustaci Andrea
Published: March 2020

Myocardial infection by Epstein–Barr virus (EBV) may manifest with inflammatory cardiomyopathy, coronary syndrome X, and rarely with infarct‐like myocarditis. The aim of the report is to describe a case of myocardial EBV infection causing acute myocarditis with heart failure, necrotizing coronary vasculitis, and multiple left ventricular (LV) aneurysms. A 67‐year‐old woman presented with fever, chest pain, and heart failure. She underwent non‐invasive cardiac studies including electrocardiography, 2D‐echocardiography, cardiac magnetic resonance, hematochemical exams with Troponin T determination, and invasive studies including cardiac catheterization, coronary angiography, and LV endomyocardial biopsy. Five endomyocardial samples were processed for histology and immunohistochemistry for inflammatory cells characterization and detection of viral antigens. Two additional frozen samples were evaluated by real‐time polymerase chain reaction for the presence of cardiotropic viral genomes. Routine laboratory tests revealed the presence of elevated white blood cells (17 000 103/μL) and increased Troponin T. Electrocardiogram showed sinus tachycardia with ST elevation in V2–V5. Two‐dimensional echocardiography showed normal LV dimension with reduced LV contractility (LVEF = 40%) with mild pericardial effusion. Cardiac magnetic resonance revealed the presence of a micro‐aneurism in the inferior LV wall, a diffuse oedematous imbibition of LV myocardium suggested by hyper‐intensity of T2 mapping, and increased fibrosis as suggested by areas of late gadolinium enhancement signals. Coronary arteries were normal while several micro‐aneurysms were observed at LV angiography. At histology, a lymphocytic myocarditis with necrotizing coronary vasculitis sustained by a positive real‐time polymerase chain reaction for EBV, detectable in cardiomyocytes and inflamed intramural vessels by positive immunohistochemistry for EBV latent membrane protein 1 antigen, was observed. Myocardial EBV infection is an unusual cause of acute heart failure and cardiac aneurysms, increasing the risk of electrical instability, cardiac perforation, and sudden death.
Real‐world clinical diagnostics of heart failure patients with reduced or preserved ejection fraction
Authors: Huusko Jenni , Purmonen Timo , Toppila Iiro , Lassenius Mariann , Ukkonen Heikki
Published: March 2020

Aims

The study aimed at investigating the use of guideline‐recommended diagnostic tools and medication in patients with heart failure (HF) in specialty care in Southwest Finland. We also compared the characteristics of the diagnosed and undiagnosed patients as well as laboratory tests, procedures, and treatments in everyday clinical practice.

Methods and results

Patients diagnosed with HF, cardiomyopathy, or hypertension‐induced heart disease (n = 20 878, primary cohort) or not diagnosed with HF but having a record of elevated N‐terminal pro‐brain natriuretic peptide (NT‐proBNP) (>125 ng/L, n = 24 321, secondary cohort) were included in the study from the specialty care patient register of the Hospital District of Southwest Finland during the years 2005–2017. Among patients with an International Classification of Diseases, Tenth Revision (ICD‐10) code for HF, only 50% had ejection fraction (EF) data to be found by data mining from the electronic health records. Of these patients, 39% (n = 4042) had EF ≤ 40% [HF with reduced EF (HFrEF)] and 61% (n = 6347) had EF > 40%. Elevated NT‐proBNP together with EF > 40% narrowed down the number to 4590 patients, a population defined as HF with preserved EF (HFpEF) patients. HFpEF patients were further stratified into HF with mildly reduced EF (HFmrEF; EF 41–50%, n = 1468) and EF > 50% patients (n = 3122) to compare clinical characteristics. NT‐proBNP was higher within the HFrEF patients vs. HFpEF {4580 [inter‐quartile range (IQR): 2065–9765] vs. 2900 [2065–9765] ng/L, P < 0.001}. Baseline co‐morbidities differed between HFpEF and HFrEF groups. Further, HFpEF patients had more procedures and lab tests taken prior to diagnosis than had HFrEF patients. HFmrEF patients were found to resemble more HFrEF than EF > 50% patients. In 70% (n = 17 156) of patients in the secondary cohort, the NT‐proBNP concentrations were >300 ng/L, median was 1090 (IQR 551–2558) ng/L and EF 58.4 ± 12.1% (n with EF available = 6845). Reduced EF was present in 6.8% of patients lacking HF diagnosis.

Conclusions

Half of the patients with ICD‐10 code for HF did not have EF data available after a visit at specialty care. In particular, the diagnosis of HFpEF seems challenging, reflected as an increase in procedures and laboratory test preceding diagnosis compared with those in HFrEF patients. Also, a large proportion of patients did not have HF diagnosis, yet they presented elevated NT‐proBNP concentrations and clinical characteristics resembling those of HFpEF patients.
Iodine‐Mediated Condensation–Cyclization of α‐Azido Ketones with p‐Toluenesulfonyl Hydrazide for Synthesis of 4‐Aryl‐NH‐1,2,3‐Triazoles
Authors: Ren Ming‐Tian , Li Min , Wang An‐Jing , Gao Jie , Zhang Xiang‐Xiang , Shu Wen‐Ming
Published: March 2020

A molecular iodine mediated condensation–cyclization reaction for the synthesis of 4‐aryl‐NH‐1,2,3‐triazoles has been developed from readily available α‐azido acetophenones and p‐toluenesulfonyl hydrazide. This reaction provides a metal‐free strategy for the sequential formation of C–N and N–N bonds in mild condition.
Intra‐ and inter‐laboratory reproducibility of the rat blood Pig‐a gene mutation assay
Authors: Dertinger Stephen D. , Avlasevich Svetlana L. , Torous Dorothea K. , Bemis Jeffrey C. , Hove Tamsanqa Tafara , O'Connell Oliver , Martus Hansjoerg , Elhajouji Azeddine
Published: March 2020

The in vivo Pig‐a assay is being used in safety studies to evaluate the potential of chemicals to induce somatic cell gene mutations. Ongoing work is aimed at developing an Organization for Economic Cooperation and Development (OECD) test guideline to support routine use for regulatory purposes (OECD project number 4.93). Among the requirements for OECD approval are demonstrations of assay reliability, including reproducibility within and among laboratories. Experiments reported herein address the reproducibility of the rat blood Pig‐a assay using the reference mutagens chlorambucil and melphalan. These agents were evaluated for their ability to induce Pig‐a mutant erythrocytes in three separate studies conducted across two laboratories. Each of the studies utilized a common treatment schedule: 28 consecutive days of exposure via oral gavage. Whereas one laboratory studied Crl:CD(SD) rats, the other laboratory used Wistar Han rats. One or two days after cessation of treatment blood samples were collected for mutant reticulocyte and mutant erythrocyte measurements that were accomplished with the same analytical technique whereby samples were depleted of wildtype erythrocytes via immunomagnetic separation followed by flow cytometric enumeration of mutant phenotype cells (MutaFlow®). Dunnett's test results showed similar qualitative outcomes within and between laboratories, that is, each chemical and each study demonstrated statistically significant, dose‐related increases in mutant reticulocyte and erythrocyte frequencies. Benchmark dose analysis (PROAST software) provided a means to quantitatively analyze the results, and the relatively tight, overlapping benchmark dose confidence intervals observed for each of the two chemicals indicate that within and between laboratory reproducibility of the Pig‐a assay are high, adding further support for the development of an OECD test guideline.
Decadal‐scale changes in suspended wood after riparian recruitment in managed stands in headwater streams of coastal British Columbia, Canada
Authors: Rossetti de Paula Felipe , Richardson John S. , Yeung Alex C.Y. , Mitchell Stephen J. , Bahuguna Devesh
Published: March 2020

Large wood (LW) affects several ecological and hydrogeomorphic processes in streams. The main source of LW is riparian trees falling inside channels. However, in confined valley floors, falling trees are more likely to be suspended above the channel. Eventually, these suspended trees will decompose and break to finally fall into the channel to better provide functions for streams. We evaluated changes in wood decay, length, diameter, and suspended status (suspended or non‐suspended) 17 years post‐harvest and nine years after the first sampling occurred in 2006 in 12 headwater streams of coastal British Columbia, Canada. We also evaluated whether changes differed among riparian management treatments (no‐harvest buffers of 10 and 30 m in width, thinning, and unharvested reference sites), and identified the factors affecting wood changes and suspended status. Wood pieces advanced in decay, became shorter, and 34% of them (n= 108) changed status from suspended to non‐suspended. Non‐suspended wood pieces were more decayed and shorter than suspended wood. Suspended wood was longer, thicker, less decayed, and represented 46.5% (n= 147) of the wood sampled in 2006. Our findings revealed limited influences of riparian management on many aspects of wood changes considered in this study. Changes in wood characteristics were more likely for pieces that were smaller in diameter, longer, and suspended closer to the water. The transition from suspended to non‐suspended LW can be a long‐term process that can increase wood residence time and reduce LW in‐stream functions particularly in confined stream valleys. The suspended stage is also an important mechanism underlying time lags in stream ecosystem responses to riparian tree fall. © 2020 John Wiley & Sons, Ltd.
Research on the cooperative development of university and industry economy based on Internet of Things technology
Authors: Sun Guohong
Published: March 2020

The coordinated development of higher education and the industrial economy is global, relevant, comprehensive, and practical. The scientific understanding and accurate evaluation of the coordinated development of higher education and industrial economy are related to the government's macro‐layout of educational structure and the macro‐guidance of industrial structure. Starting from the strategic height of the development of industrial economic structure and higher education structural system, this article, with the aid of the Internet of Things analysis platform, draws lessons from the research results of the coordinated development of education and industry at home and abroad, puts forward an evaluation model of the coordinated development of higher education and industrial economy based on fuzzy neural network, and reveals the structure of higher education and industrial economy through evaluation and prediction. Comprehensive theoretical prediction and fuzzy analysis of the general and special relations and mechanisms of the coordinated development of higher education and industrial economic structure make the cooperative model of higher education and local industry more transparent and provide theoretical guidance for the coordinated development of higher education and local industrial structure.
A Secured and Robust Medical Image Watermarking Approach for Protecting Integrity of Medical Images
Authors: Khare Priyank , Srivastava Vinay Kumar
Published: March 2020

In this paper, a novel medical image watermarking (MIW) technique for tele ‐ medicine applications is proposed. In this approach homomorphic transform (HT), redundant discrete wavelet transform (RDWT) and singular value decomposition (SVD) transforms are successfully utilized for developing an effective watermarking technique. Reflectance component of medical host image is obtained using HT, on which RDWT decomposition and SVD are applied. Similarly medical watermark image is processed with RDWT and SVD. Singular values (Svs) were used for embedding the watermark image into host image. 2‐D chaotic Arnold transform (AT) is used for providing extra security to the watermark image by encrypting the watermarked image. Moreover, proposed technique is also tested for several wavelet families. Robustness and imperceptibility of the proposed technique is enhanced as depicted in experimental results under various attacks. Furthermore, better robustness is attained from proposed technique on comparing it with other formerly reported schemes.
Changes of 5‐hydroxymethyl‐2‐furfural in fresh and processed ginsengs
Authors: Li Yali , Wang Yufang , Piao Xiangmin , Zheng Peihe , Zhang Hao , Pang Shifeng , Qu Zhengyi , Wang Yingping
Published: March 2020

The study estimated changes of 5‐hydroxymethyl‐2‐furfuraldehyde (5‐HMF) in different ginseng products with different temperatures and time pretreatment. Heat treatment was performed at various temperatures for 1.50, 2.00, 2.50, and 3.00 hr, respectively. Ultrasonic extraction and reflux extraction were used to evaluate the extraction rate and different solvents (such as 80% methanol, dichloromethane, ethyl acetate, and an extraction with both dichloromethane and ethyl acetate solvents) using two extraction methods (liquid–liquid extraction and solid‐phase extraction) to remove matrix interference. An ultraperformance liquid chromatography–mass spectrometer (UPLC‐MS) method was used for quantitative and changing analysis of 5‐HMF in different ginseng samples. The results indicated that the content of 5‐HMF increased dramatically with heating temperature and time, and the 5‐HMF in the ginseng samples ranged from 0.01 to 112.32 g/kg protein. The highest value was observed in the honey‐added ginseng samples with the highest amount of addition and highest temperature treatment, and the lowest value was found in the fresh ginseng samples. These results implied that 5‐HMF may be as an indicator to estimate the honey addition level and heat treatment degree during the processing of ginseng products, and the content of 5‐HMF is a promising parameter to evaluate the quality of products (ginseng). The production and regulation of potentially harmful Maillard reaction products (PHMRPs)‐5‐HMF in ginseng manufacture will provide an important reference for safe ginseng processing.
Early Carboniferous seafloor spreading recorded by volcanic rocks in the western segment of the Changchun–Yanji Suture Belt, NE China
Authors: Jiao Ji , Pei Fu‐Ping , Zhou Hao , Wei Jing‐Yang , Wang Yi‐Peng , Mu Rui‐Ting , Wang Feng , Xu Wen‐Liang
Published: March 2020

This study reports zircon U–Pb geochronological, geochemical, and zircon Hf–O isotopic data for metavolcanic rocks from the Shitoukoumen and Yongji areas in central Jilin Province, northeast China, to reveal their petrogenesis and tectonic setting. The metavolcanic rocks collected from the Shitoukoumen and Yongji areas are composed of metabasaltic trachyandesite, metatrachyandesite, and metarhyolitic tuff. Zircon U–Pb dating results indicate that the metavolcanic rocks were erupted during 359–355 Ma. Metavolcanic rocks in the Shitoukoumen area can be divided into two groups according to their geochemical characteristics. Group‐I rocks (metabasaltic trachyandesite and metatrachyandesite) show geochemical features similar to those of ocean island basalt (OIB), with slightly lower zircon δ18O values (4.06 ± 0.42‰ to 5.16 ± 0.28‰) than those of mantle‐derived zircons, and depleted εHf(t) values (7.84–15.4). Group‐II rocks (metabasaltic andesite) show similar geochemical characteristics to those of normal mid‐ocean ridge basalt (N‐MORB). Group‐I rocks may have been derived from partial melting of enriched mantle involving high‐temperature altered oceanic crust, whereas Group‐II rocks originated mainly from partial melting of depleted mantle. Metarhyolitic tuffs from the Yongji area have high SiO2 and K2O contents, as well as high Ga/Al ratios, and show similar geochemical characteristics to those of A‐type rhyolites. The results of the study, together with published data, indicate that the eastern segment of the northern margin of the North China Craton was a passive continental margin setting during the early Carboniferous, and that the Paleo‐Asian Ocean remained open along the Changchun–Yanji suture belt until the early Carboniferous.
microRNA‐495 reduces visceral sensitivity in mice with diarrhea‐predominant irritable bowel syndrome through suppression of the PI3K/AKT signaling pathway via PKIB
Authors: Fei Lifeng , Wang Yanjing
Published: March 2020

Diarrhea‐predominant irritable bowel syndrome (IBS‐D) is one of the most common gastrointestinal disorders in the world, lacking effective therapies. The crucial roles of microRNAs (miRNAs) in IBS‐D have attracted increasing attention. The aim of this study is to investigate the effects of miR‐495 on the visceral sensitivity of the IBS‐D through the PI3K/AKT signaling pathway by targeting PKIB. Microarray data analysis was employed to screen the differentially expressed genes related to IBS‐D and regulatory miRNAs. Then, mice were perfused with acetic acid into the rectum to establish the IBS‐D model. Next, PKIB expression was measured in IBS‐D mice. Additionally, model mice were injected with a series of adenovirus vector to investigate the influence of miR‐495 on visceral sensitivity and rectal function in IBS‐D mice with the involvement of PKIB and PI3K/AKT signaling pathway. The IBS‐D mouse model was successfully established. PKIB was the target gene of miR‐495, and highly expressed in mice with IBS‐D. Silencing PKIB reduced visceral sensitivity in mice with IBS‐D, and overexpression of miR‐495 decreased visceral sensitivity in mice with IBS‐D by inhibiting PKIB. Moreover, miR‐495 upregulation inhibited PI3K/AKT signaling pathway through downregulating PKIB. To sum up, this study reveals that miR‐495 upregulation can reduce visceral sensitivity in IBS‐D via inhibition of PI3K/AKT signaling pathway by targeting PKIB. It suggests that miR‐495 presents a potential target for IBS‐D therapy.
T‐2 toxin cytotoxicity mediated by directly perturbing mitochondria in human gastric epithelium GES‐1 cells
Authors: Su Nan , Liu Chun‐Lei , Chen Xiao‐Pei , Fan Xia‐Xia , Ma Yong‐Cheng
Published: March 2020

T‐2 toxin is one of the most toxic trichothecenes and harmful to human health and animal husbandry. The mechanism underlying its growth suppression remains unclear, especially for mitochondrial damage in human gastric epithelial cells. In the present study, we investigated cell death caused by T‐2 toxin in a human gastric epithelial cell line (GES‐1) and the possible mechanism of T‐2‐induced cytotoxicity. T‐2 strongly reduced the viability of GES‐1 cells in a time‐ and dose‐dependent manner within a small range of concentrations. However, when the concentrations of T‐2 were >40 nM, there was no concentration dependence, only time dependence. Moreover, T‐2 induced apoptosis, with the activation of caspase‐3 in GES‐1 and mitochondrial membrane potential (MMP) decrease and cytochrome c release. T‐2 also resulted in the accumulation of reactive oxygen species (ROS) and DNA damage with a positive signal of p‐H2A.X in GES‐1 cells. While T‐2 caused a MMP decrease, DNA damage and cell death were not blocked by pretreatment with 3 mM glutathione (GSH), a typical scavenger of ROS. The induction of mitochondrial permeability transition pore (mPTP) regulators voltage‐dependent anion channel (VDAC1) and cyclophilin D (CypD) were also observed in T‐2‐treated cells. Interestingly, cyclosporine A (CsA), a CypD inhibitor, significantly reversed the drop in MMP and the DNA damage, as well as ROS accumulation caused by T‐2. Additionally, GES‐1 cell death could also be protected to some extent by 4, 4'‐diisothiocyanatostilbene‐2, 2'‐disulfonic acid (DIDS), an inhibitor of VDAC1, especially the combination of CsA and DIDS, and 3 mM GSH could further enhance the effect of CsA + DIDS on cell viability. In conclusion, our present findings indicate that the T‐2 induced MMP decrease, DNA damage and cell death, as well as ROS accumulation in GES‐1 cells, starts with T‐2 directly perturbing the mitochondria triggering ROS generation by acting on CypD and VDAC1. This study presents a new viewpoint for evaluating the toxicity of T‐2 toxin.
Response to comment by Puppels et al. on “A modification for the calculation of water depth profiles in oil‐treated skin by in vivo Raman microscopy”
Authors: Darvin Maxim E. , Choe Chunsik , Schleusener Johannes , Choe Sehyok , Lademann Jürgen
Published: March 2020

The presence of penetrated oils in the stratum corneum (SC), oil‐induced occlusion of the SC and formation of occluding homogeneous film on the skin surface are discussed in relation to their influence on results of water profile calculations using conventional and newly proposed extended methods. It is shown that the conventional method does not determine the water profiles in treated skin correctly due to the superposition of Raman bands of SC's proteins and penetrated and remnant oils.
Corporate environmental performance and stock market performance: Indian evidence on disaggregated measure of sustainability
Authors: Tripathi Vanita , Jham Juhi
Published: March 2020

The study addresses the emerging needs of green investing as it believes that the firms that are better equipped with mitigating and adapting climate change and its associated risk also perform better in the market. The construct of superior performance is based on the models linking environmental performance and financial performance in the literature. It aims to validate if those firms that are better equipped with adapting to climate change generate superior or equivalent market return as compared to blue chip firms, socially responsible firms, and general market portfolio. It further examines if market values disaggregated measure of sustainability, that is, environmental performance differently from others. Results of the study are consistent with the theoretical work suggesting that green investing is reflected in demand differences between green and nongreen stocks. It also establishes a link between alpha's and green investing. The results show that all green portfolios outperformed market at 1% significance level over 12‐year period and various subperiods. Results also indicate that investors of Indian stock market value pure green stocks more than those stocks that are screened out based on the criteria of corporate governance, employee relations, and other social factors along with environmental factor.
On determining when small embeddings of partial Steiner triple systems exist
Authors: Bryant Darryn , De Vas Gunasekara Ajani , Horsley Daniel
Published: March 2020

Apartial Steiner triple systemof order is a pair , where is a set of elements and is a set of triples of elements of such that any two elements of occur together in at most one triple. If each pair of elements occur together in exactly one triple it is aSteiner triple system. Anembeddingof a partial Steiner triple system is a (complete) Steiner triple system such that and . For a given partial Steiner triple system of order it is known that an embedding of order exists whenever satisfies the obvious necessary conditions. Determining whether “small” embeddings of order exist is a more difficult task. Here we extend a result of Colbourn on the ‐completeness of these problems. We also exhibit a family of counterexamples to a conjecture concerning when small embeddings exist.
Alpha‐amylase immobilized on polycaprolactone‐grafted magnetic nanoparticles: improving stability and reusability
Authors: Defaei Mahshid , Taheri‐Kafrani Asghar , Miroliaei Mehran , Yaghmaei Parichehreh
Published: March 2020

BACKGROUND

Widespread application of enzymes for research and industrial purposes is dependent on enhancing the catalytic capacity. One promising approach to this end is the immobilization of enzymes on novel nanomaterials. In this study, a novel nanocarrier was developed for the immobilization of enzyme on polycaprolactone (PCL)‐functionalized magnetic nanoparticles.

RESULT

Structural and physicochemical characterization of the PCL‐modified magnetic nanocarrier was achieved via Fourier‐transform infrared (FTIR) spectra, scanning electron microscopy (SEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA) and vibration sample magnetometry (VSM). In order to determine the optimal conditions for immobilization, different parameters such as pH, temperature, reaction time and enzyme concentration were evaluated. Based on the results, the optimal biocatalytic activity of immobilized α‐amylase was obtained at 65 °C and pH 6.5. Under appropriate conditions, the immobilized α‐amylase showed improved storage stability in comparison with free one. Additionally, the reusability of the immobilized system demonstrated >50% enzyme activity, at optimal pH and temperature, after five reaction cycles.

CONCLUSION

This finding could be useful in the application of immobilized enzymes for analytical purposes, industrial exploitations, biotechnology, biomedical engineering and other bio‐applications. © 2020 Society of Chemical Industry
Aluminum chloride‐catalyzed conversion of levulinic acid to methyl levulinate: optimization and kinetics
Authors: Xu Yanli , Guo Pengkun , Chang Chun , Li Pan , Zhao Shiqiang , Xu Guizhuan
Published: March 2020

BACKGROUND

Methyl levulinate (ML) is a promising green candidate for bio‐based diesel fuels and fuel additives. An effective method for synthesizing ML from levulinic acid (LA) catalyzed by cheap metal salt catalyst under mild conditions was developed. A series of metal salts were screened for the synthesis of ML from LA, and aluminum chloride was identified as a suitable catalyst for this process.

RESULTS

The effects of catalyst loading, the molar ratio of methanol to LA, reaction temperature and reaction time on LA conversion and ML yield were investigated. The response surface method was used to optimize the process, and the model validation experiment showed that the predicted values corresponded well with the actual ones. Under the optimum conditions of reaction temperature 343 K, reaction time 1.5 h, aluminum chloride 1.14 g and molar ratio of methanol to LA 8:1, a high ML yield of 95.0 mol% could be obtained. Moreover, a kinetic model was proposed to evaluate the reaction process at a temperature range of 30–70 °C. The first‐order pseudo model was considered most suitable (R2 > 0.99), and the activation energy of the reaction Ea was estimated to be 32.28 kJ mol−1. Investigation of the reuse of the catalyst revealed that it retained good catalytic activity after repeated use for ten times.

CONCLUSION

A green and efficient process of ML production from LA catalyzed by the metal salt aluminum chloride was developed. © 2020 Society of Chemical Industry
Corn stalk residue may add antibiotic‐resistant bacteria to manure composting piles
Authors: Staley Zachery R. , Schmidt Amy Millmier , Woodbury Bryan , Eskridge Kent M. , Durso Lisa , Li Xu
Published: March 2020

Manure is commonly used as a fertilizer or soil conditioner; however, land application of untreated manure may introduce pathogens and antibiotic‐resistant bacteria (ARB) into the soil, with harmful implications for public health. Composting is a manure management practice wherein a carbon‐rich bulking agent, such as corn (Zea mays L.) stalk residue, is added to manure to achieve desirable carbon/nitrogen ratios to facilitate microbial activities and generate enough heat to inactivate pathogens, including antibiotic‐resistant pathogens. However, when comparing compost piles and stockpiles for ARB reduction, we noticed that bulking agents added ARB to composting piles and compromised the performance of composting in reducing ARB. We hypothesized that ARB could be prevalent in corn stalk residues, a commonly used bulking agent for composting. To test this hypothesis, corn stalk residue samples throughout Nebraska were surveyed for the presence of ARB. Of the samples tested, 54% were positive for antibiotic‐resistant Escherichia coli or enterococci using direct plating or after enrichment. Although not statistically significant, there was a trend wherein the use of pesticides tended to result in a greater prevalence of some ARB. Results from this study suggest that bulking agents can be a source of ARB in manure composting piles and highlight the importance of screening bulking agents for effective ARB reduction in livestock manure during composting.
Hydroeconomic modeling of resource recovery from wastewater: Implications for water quality and quantity management
Authors: Kuwayama Yusuke , Olmstead Sheila M.
Published: March 2020

Emerging technologies and practices allow wastewater treatment facilities to recover valuable resources such as nutrients, energy, and recycled water during the wastewater treatment process. The ability to recover resources from wastewater introduces new tradeoffs in both water quality and quantity management. In particular, the fact that communities can obtain revenue from the sale of resources that are recovered from wastewater may help internalize the externalities of insufficient wastewater treatment. In this paper, we develop a theoretical model to characterize these tradeoffs within a hydroeconomic framework of optimal wastewater treatment with resource recovery, which is particularly well suited for applications in nutrient management. We use this model to derive analytical results that describe the economically optimal level of deployment, accounting for the fact that the technology or practice is costly and it generates benefits in the form of revenue from the recovered resource, as well as other societal benefits, such as improvements in human and ecosystem health. In addition, we present two examples using specific functional forms for treatment costs to demonstrate how the model can be applied to obtain general principles regarding societally optimal deployment. Our hydroeconomic framework can be used to explore the socioeconomic implications of strategies that target deployment of wastewater treatment with resource recovery, especially nutrients, at multiple scales.
Antibiotic resistance gene profile changes in cropland soil after manure application and rainfall
Authors: Meyers Morgan A. , Durso Lisa M. , Gilley John E. , Waldrip Heidi M. , Castleberry Lana , Millmier‐Schmidt Amy
Published: March 2020

Land application of manure introduces gastrointestinal microbes into the environment, including bacteria carrying antibiotic resistance genes (ARGs). Measuring soil ARGs is important for active stewardship efforts to minimize gene flow from agricultural production systems; however, the variety of sampling protocols and target genes makes it difficult to compare ARG results between studies. We used polymerase chain reaction (PCR) methods to characterize and/or quantify 27 ARG targets in soils from 20 replicate, long‐term no‐till plots, before and after swine manure application and simulated rainfall and runoff. All samples were negative for the 10 b‐lactamase genes assayed. For tetracycline resistance, only source manure and post‐application soil samples were positive. The mean number of macrolide, sulfonamide, and integrase genes increased in post‐application soils when compared with source manure, but at plot level only, 1/20, 5/20, and 11/20 plots post‐application showed an increase in erm(B), sulI, and intI1, respectively. Results confirmed the potential for temporary blooms of ARGs after manure application, likely linked to soil moisture levels. Results highlight uneven distribution of ARG targets, even within the same soil type and at the farm plot level. This heterogeneity presents a challenge for separating effects of manure application from background ARG noise under field conditions and needs to be considered when designing studies to evaluate the impact of best management practices to reduce ARG or for surveillance. We propose expressing normalized quantitative PCR (qPCR) ARG values as the number of ARG targets per 100,000 16S ribosomal RNA genes for ease of interpretation and to align with incidence rate data.