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Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms

npj Computational Materials 2021年第1期7卷 1877-1889页

作者： A.A.Guda S.A.Guda A.Martini A.N.Kravtsova A.Algasov A.Bugaev S.P.Kubrin L.V.Guda P.Šot j.a.van bokhoven C.Copéret A.V.Soldatov The Smart Materials Research Institute Southern Federal University344090 Sladkova 178/24Rostov-on-DonRussia Institute of mathematics mechanics and computer scienceSouthern Federal University344090 Milchakova 8aRostov-on-DonRussia Department of Chemistry INSTM Reference Center and NIS and CrisDi Interdepartmental CentersUniversity of TorinoVia P.Giuria 7I-10125 TorinoItaly Research Institute of Physics Southern Federal University194Stachki Ave.Rostov-on-Don 344090Russia Department of Chemistry and Applied Biosciences ETH ZurichVladimir-Prelog-Weg 1-58093 ZurichSwitzerland Paul Scherrer Institut Villigen 5232Switzerland

X-ray absorption near-edge structure(XANES)spectra are the fingerprint of the local atomic and electronic structures around the absorbing ***,the quantitative analysis of these spectra is not *** with the most recent advances in this area,for a given spectrum,it is not clear a priori which structural parameters can be refined and how uncertainties should be ***,we present an alternative concept for the analysis of XANES spectra,which is based on machine learning algorithms and establishes the relationship between intuitive descriptors of spectra,such as edge position,intensities,positions,and curvatures of minima and maxima on the one hand,and those related to the local atomic and electronic structure which are the coordination numbers,bond distances and angles and oxidation state on the other *** approach overcoms the problem of the systematic difference between theoretical and experimental ***,the numerical relations can be expressed in analytical formulas providing a simple and fast tool to extract structural parameters based on the spectral *** methodology was successfully applied to experimental data for the multicomponent Fe:SiO_(2)system and reference iron compounds,demonstrating the high prediction quality for both the theoretical validation sets and experimental data.

关键词： spectra spectra absorption

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Effects of pyrethroid and organophosphate insecticides on reared black soldier fly larvae(Hermetia illucens)

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Insect Science 2024年第3期31卷 817-834页

作者： Nathan Meijer Lisa Zoet Theo de Rijk Paul Zomer Deborah Rjkers H.j.van der Fels-Klerx joop j.a.van Loon Wageningen Food Safety Research(WFSR) Part of Wageningen University and ResearchWageningenThe Netherlands Bestico B.V. Industrieweg 6Berkel en RodenrjsThe Netherlands Plant Sciences Group Laboratory of EntomologyWageningen UniversityWageningenTheNetherlands

Black soldier fly larvae(Hermetia illucens)receive growing interest as a potential alternative animal feed *** insects may be exposed to insecticide residues in the rearing *** study aimed to investigate the effects of six different pyrethroid and organophosphate insecticides on this insect species'*** toxicity of two"model"substances for each of these classes(cypermethrin;pirimiphosmethyl)was quantified,with and without the synergist piperonyl butoxide(PBO).Critical effect doses corresponding to 10%yield(CED10)for cypermethrin(0.4 mg/kg)and pirimiphos-methyl(4.8 mg/kg)were *** addition of PBO to cypermethrin enhanced its relative potency with a factor *** data were compared against the relative toxicity of two analogue substances in each class(permethrin,deltamethrin;chlorpyrifosmethyl,malathion).Results suggest that exposure to concentrations complying with legal limits can cause significant reductions in *** to multiple substances at lower concentrations resulted in negative additive and synergistic *** the tested substances,deltamethrin was most toxic,causing 94%yield at 0.5 mg/*** results suggested that transfer of tested substances to the larval biomass was substance-and concentration-specific,but appeared to be correlated to reduced yields and the presence of *** of organophosphates was overall low(justing legally allowed maximum residue levels in insect feed.

关键词： feed insects pesticides rearing substrate

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The Global Energy and Water Exchanges(GEWEX)Project in Central Asia:The Case for a Regional Hydroclimate Project

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Advances in Atmospheric Sciences 2024年第5期41卷 777-783页

作者： Michael BRODY Maksim KULIKOV Sagynbek ORUNBAEV Peter j.van OEVELEN International Agricultural University Tashkent 111200Uzbekistan George Mason University FairfaxVirginia 22030USA University of Central Asia Bishkek 720001Kyrgyz Republic American University of Central Asia Bishkek 720060Kyrgyz Republic International GEWEX project George Mason UniversityFairfaxVirginia 22030USA

Central Asia consists of the former Soviet Republics,Kazakhstan,Kyrgyz Republic,Tajikistan,Turkmenistan,and *** region’s climate is continental,mostly semi-arid to *** is a significant part of the region’s *** its nature of intensive water use,agriculture is extremely vulnerable to climate *** growth and irrigation development have significantly increased the demand for water in the *** climate change issues include melting glaciers and a shrinking snowpack,which are the foundation of the region’s water resources,and a changing precipitation *** glaciers are located in Kyrgyzstan and Tajikistan,leading to transboundary water resource *** already has extremely high *** indicate that Central Asia has been warming and precipitation might be *** warming is expected to increase,but its spatial and temporal distribution depends upon specific global *** of future precipitation show significant uncertainties in type,amount,and *** Hydroclimate Projects(RHPs)are an approach to studying these *** steps to develop an RHP began in 2021 with a widely distributed online survey about these climate *** was followed up with an online workshop and then,in 2023,an in-person workshop,held in Tashkent,*** for the Global Energy and Water Exchanges(GEWEX)project for the region include both observations and modeling,as well as development of better and additional precipitation observations,all of which are topics for the next workshop.A well-designed RHP should lead to reductions in critical climate uncertainties in policy-relevant timeframes that can influence decisions on necessary investments in climate adaptation.

关键词： GEWEX Central Asia climate change agriculture

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Consumer transparency in the production chain for plant varieties produced using new genomic techniques

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aBIOTECH 2024年第2期5卷 239-246页

作者： j.M.Lukasiewicz C.C.M.van de Wiel L.A.P.Lotz M.j.M.Smulders Wageningen University&Research P.O.Box 386NL-6700 AJ WageningenThe Netherlands

Plants edited with new genomic techniques(NGTs)currently fall under the Genetically Modified Organisms Directive(2001/18/EC)in the European *** the proposal of the European Commission,NGT plants are partially exempted from the regulations of this *** proposal makes a distinction between two categories of NGT plants:NGT-1 and ***-1 category plants are considered equal to plants obtained through conventional breeding *** plants will not be labelled for the consumer,although they will be labelled as ***-2 category plants may be labelled with additional information as a positive *** of seeds of varieties made with gene editing,but not the products,would mean that most steps in the production chain are transparent,but not the last step towards ***“right to know”and increasing knowledge of gene-edited food is a common theme in food labelling towards ***,we describe current labelling regimes and registers and how these may be applied to provide transparency on gene-edited products to ***,we also look into consumer studies,which indicate a greater acceptance of gene-edited food among consumers,especially when additional benefits such as sustainability are mentioned.

关键词： Labelling New genomic techniques Consumer transparency Plant products

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Layer chicken microbiota:a comprehensive analysis of spatial and temporal dynamics across all major gut sections

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journal of Animal Science and Biotechnology 2024年第3期15卷 1056-1070页

作者： Yadav Sharma Bajagai Thi Thu Hao van Nitish joat Kapil Chousalkar Robert j.Moore Dragana Stanley Institute for Future Farming Systems Central Queensland UniversityRockhamptonQLD 4701Australia School of Science RMIT UniversityBundooraVIC 3083Australia School of Animal and Veterinary Sciences The University of AdelaideRoseworthySouth Australia 5371Australia

Background The gut microbiota influences chicken health,welfare,and productivity.A diverse and balanced microbiota has been associated with improved growth,efficient feed utilisation,a well-developed immune system,disease resistance,and stress tolerance in *** studies on chicken gut microbiota have predominantly focused on broiler chickens and have usually been limited to one or two sections of the digestive system,under con-trolled research environments,and often sampled at a single time *** extend these studies,this investigation examined the microbiota of commercially raised layer chickens across all major gut sections of the digestive system and with regular sampling from rearing to the end of production at 80 *** aim was to build a detailed picture of microbiota development across the entire digestive system of layer chickens and study spatial and temporal *** The taxonomic composition of gut microbiota differed significantly between birds in the rearing and pro-duction stages,indicating a shift after laying *** microbiota compositions were observed between proven-triculus and gizzard,as well as between jejunum and ileum,likely due to their anatomical ***-lus dominated the upper gut in pullets and the lower gut in older *** oesophagus had a high proportion of Proteobacteria,including opportunistic pathogens such as *** abundance of Gallibacterium increased after peak production in multiple gut *** was enriched in the late-lay phase compared to younger birds in multiple gut *** influenced microbial richness and diversity in different *** upper gut showed decreased diversity over time,possibly influenced by dietary changes,while the lower gut,specifi-cally cecum and colon,displayed increased richness as birds ***,age-related changes were inconsist-ent across all organs,suggesting the influence of organ-specific factors in micro

关键词： Chicken microbiota Gut microbiota Layers Spatial variation Temporal variation

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Clinical-based phenotypes in children with pediatric post-COVID-19 condition

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World journal of Pediatrics 2024年第7期20卷 682-691页

作者： Lieke C.E.Noij jelle M.Blankestijn Coen R.Lap Marlies A.van Houten Giske Biesbroek Anke-Hilse Maitland-van der Zee Mahmoud I.Abdel-Aziz johannes B.van Goudoever Mattijs W.Alsem Caroline L.H.Brackel Kim j.Oostrom Simone Hashimoto Suzanne W.j.Terheggen-Lagro Department of Pediatric Pulmonology and Allergy Amsterdam UMCLocation AMCEmma Children’s HospitalAmsterdam University Medical CenterRoom G2-222Meibergdreef 91105AZAmsterdamThe Netherlands Department of Pulmonary Medicine Amsterdam UMCAmsterdamThe Netherlands Department of Pediatrics Spaarne GasthuisHoofddorpThe Netherlands Department of Pediatrics Emma Children’s HospitalAmsterdam University Medical CenterAmsterdamThe Netherlands Department of Rehabilitation Medicine Amsterdam Movement SciencesMeibergdreef 9AmsterdamThe Netherlands Department of Paediatric Pulmonology Department of PaediatricsTergooi MCHilversumThe Netherlands Department of Child and Adolescent Psychiatry and Psychosocial Care Amsterdam UMCAmsterdam Reproduction and DevelopmentAmsterdamThe Netherlands

Background Pediatric post coronavirus disease 2019(COVID-19)condition(PPCC)is a heterogeneous syndrome,which can significantly affect the daily lives of *** study aimed to identify clinically meaningful phenotypes in children with PPCC,to better characterize and treat this *** Participants were children with physician-diagnosed PPCC,referred to the academic hospital Amsterdam UMC in the Netherlands between November 2021 and March *** factors and information on post-COVID symptoms,comorbidities,and impact on daily life were *** clusters were identified using an unsupervised and unbiased approach for mixed data *** Analysis of 111 patients(aged 3–18 years)revealed three distinct clusters within *** 1(n=62,median age=15 years)predominantly consisted of girls(74.2%).These patients suffered relatively more from exercise intolerance,dyspnea,and smell *** 2(n=33,median age=13 years)contained patients with an even gender distribution(51.5%girls).They suffered from relatively more sleep problems,memory loss,gastrointestinal symptoms,and *** 3(n=16,median age=11 years)had a higher proportion of boys(75.0%),suffered relatively more from fever,had significantly fewer symptoms(median of 5 symptoms compared to 8 and 10 for clusters 1 and 2 respectively),and experienced a lower impact on daily *** This study identified three distinct clinical PPCC phenotypes,with variations in sex,age,symptom patterns,and impact on daily *** findings highlight the need for further research to understand the potentially diverse underlying mechanisms contributing to post-COVID symptoms in children.

关键词： Adolescents Clusters Long COVID Pediatric Phenotypes Post-COVID syndrome

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CD4^(+)T cells produce IFN-I to license cDC1s for induction of cytotoxic T-cell activity in human tumors

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Cellular & Molecular Immunology 2024年第4期21卷 374-392页

作者： Xin Lei Daniël C.de Groot Marij j.P.Welters Tom de Wit Ellen Schrama Hans van Eenennaam Saskia j.Santegoets Timo Oosenbrug Annemarthe van der Veen joris L.Vos Charlotte L.Zuur Noel F.C.C.de Miranda Heinz jacobs Sjoerd H.van der Burg jannie Borst Yanling Xiao Department of Immunology Leiden University Medical CenterLeidenThe Netherlands Oncode Institute Leiden University Medical CenterLeidenThe Netherlands Department of Tumor Biology and Immunology The Netherlands Cancer InstituteAmsterdamThe Netherlands Department of Medical Oncology Oncode InstituteLeiden University Medical CenterLeidenThe Netherlands IMMIOS B.V. OssThe Netherlands Division of Medical Oncology The Netherlands Cancer InstituteAmsterdamThe Netherlands Department of Otorhinolaryngology Leiden University Medical Center LeidenThe Netherlands Department of Pathology Leiden University Medical CenterLeidenThe Netherlands

CD4^(+)T cells can"help"or"license" conventional type 1 dendritic cells(cDC1s)to induce CD8^(+)cytotoxic T lymphocyte(CTL)anticancer responses,as proven in mouse *** recently identified cDC1s with a transcriptomic imprint of CD4^(+)T-cell help,specifically in T-cell-infiltrated human cancers,and these cells were associated with a good prognosis and response to PD-1-targeting ***,we delineate the mechanism of cDC1 licensing by CD4^(+)T cells in *** CD4^(+)T cells produce IFNβvia the STING pathway,which promotes MHC-I antigen(cross-)presentation by cDC1s and thereby improves their ability to induce CTL anticancer *** cooperation with CD40 ligand(L),IFNβalso optimizes the costimulatory and other functions of cDC1s required for CTL response ***-I-producing CD4^(+)T cells are present in diverse T-cell-infiltrated cancers and likely deliver“help”signals to CTLs locally,according to their transcriptomic profile and colocalization with“helped/licensed”cDCs and tumor-reactive CD8^(+)T *** agreement with this scenario,the presence of IFN-I-producing CD4^(+)T cells in the TME is associated with overall survival and the response to PD-1 checkpoint blockade in cancer patients.

关键词： CD4^(+)T-cell help cDC1 licensing IFN-I signaling CD40 costimulation (cross-)presentation CTL priming Tumor control

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Chronic disease patients have fewer social contacts:A pilot survey with implications for transmission dynamics

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Infectious Disease Modelling 2024年第3期9卷 926-930页

作者： j.vanderlocht S.Møgelmose K.van Kerckhove P.Beutels N.Hens Interuniversity Institute of Biostatistics and Statistical Bioinformatics Data Science InstituteHasselt UniversityHasseltBelgium Centre for Health Economic Research and Modelling Infectious Diseases University of AntwerpAntwerpBelgium

Non-communicable diseases(NCD)are the most important cause of death in the *** socio-economic costs associated with NCDs makes it imperative to prevent and control them in the 21st *** severe toll that the COVID-19 pandemic has taken worldwide is an unfortunate illustration of our limited insight into the infectious risk for the global ***-incidence between NCD and infection offers an underexplored opportunity to design preventive *** a pilot survey,we observed that the NCD population displays a substantial reduction in their social contacting behavior as compared to the general *** indicates that existing mathematical models based on contact surveys in the general population are not applicable to the NCD population and that the risk of acquiring an infection following a contact is probably *** demonstration of reduced social mixing in several chronic conditions,raises the question to what extent the social mixing is influenced by the burden of *** advocate the design of disease-specific contact surveys to address how the burden of disease associates with social contact behavior and the risk of *** SARS-CoV-2 pandemic offers an unprecedented opportunity to gain insight into the importance of infection in the NCD population and to find ways to improve healthcare procedures.

关键词： survey mixing insight

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Supramolecular Polymerization of Hydrogen-Bonded Trimers in Bulk and Aqueous Medium

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CCS Chemistry 2024年第6期6卷 1458-1465页

作者： Freek V.de Graaf Stef A.H.jansen Sandra M.C.Schoenmakers Bas van Genabeek Marle E.j.Vleugels Bart W.L.van den Bersselaar E.W.Meijer Ghislaine vantomme Institute for Complex Molecular Systems Laboratory of Macromolecular and Organic ChemistryEindhoven University of Technology5600 MBEindhoven School of Chemistry and RNA Institute University of New South WalesSydneyNew South Wales 2052

Synthetic molecules that form functional noncovalent assemblies in water have received much attention for their potential applications as *** this work,we introduce a novel water-compatible monomer based on the phthalhydrazide moiety that assembles into hydrogen-bonded trimeric *** bulk,the material exhibits a cylindrical nanostructure in the liquid-crystalline phase at elevated temperatures,morphologically distinct from the crystalline lamellar *** water,these molecules effectively form cylinders in a one-dimensional fashion,yielding fibrous *** formation of these supramolecular polymers follows a cooperative mechanism,as evidenced by denaturation *** trimerized pattern represents a new category of aqueous su pramolecular polymers with future prospects for functional complex molecular systems.

关键词： noncovalent chemistry supramolecular polymers hydrogen bonding cooperativity nanostructure

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A new perspective on intervertebral disc calcification—from bench to bedside

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Bone Research 2024年第1期12卷 50-61页

作者： Emanuel j.Novais Rajkishen Narayanan jose A.Canseco Koen van de Wetering Christopher K.Kepler Alan S.Hilibrand Alexander R.Vaccaro Makarand V.Risbud Department of Orthopaedic Surgery Sidney Kimmel Medical CollegeThomas Jefferson UniversityPhiladelphiaPAUSA Unidade Local de Saúde do Litoral Alentejano Orthopedic DepartmentSantiago do CacémPortugal Rothman Orthopedic Institute at Thomas jefferson University PhiladelphiaPAUSA

Disc degeneration primarily contributes to chronic low back and neck ***,there is an urgent need to understand the spectrum of disc degeneration phenotypes such as fibrosis,ectopic calcification,herniation,or mixed *** these phenotypes,disc calcification is the least *** calcification,by definition,is the pathological mineralization of soft tissues,widely studied in the context of conditions that afflict vasculature,skin,and ***,disc calcification is associated with poor surgical outcomes and back pain refractory to conservative *** is frequently seen as a consequence of disc aging and progressive degeneration but exhibits unique molecular and morphological characteristics:hypertrophic chondrocyte-like cell differentiation;TNAP,ENPP1,and ANK upregulation;cell death;altered Pi and PPi homeostasis;and local *** studies in mouse models have provided a better understanding of the mechanisms underlying this *** is essential to recognize that the presentation and nature of mineralization differ between AF,NP,and EP ***,the combination of anatomic location,genetics,and environmental stressors,such as aging or trauma,govern the predisposition to ***,the systemic regulation of calcium and Pi metabolism is less important than the local activity of PPi modulated by the ANK-ENPP1 axis,along with disc cell death and differentiation *** there is limited understanding of this phenotype,understanding the molecular pathways governing local intervertebral disc calcification may lead to developing disease-modifying drugs and better clinical management of degeneration-related pathologies.

关键词： degeneration metabolism intervertebral

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