jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Steven Verbruggen | Siegfried Gessulat | Ralf Gabriels | Anna Matsaroki | Hendrik Van de Voorde | Bernhard Küster | Sven Degroeve | Lennart Martens | Wim Van Criekinge | Mathias Wilhelm | Gerben Menschaert
Source: Molecular & Cellular Proteomics (article, 2021-01-01)
Field: Chemistry — Spectroscopy

Spectral Prediction Features as a Solution for the Search Space Size Problem in Proteogenomics Proteogenomics approaches often struggle with the distinction between true and false peptide-to-spectrum matches as the database size enlarges. However, features extracted from tandem mass spectrometry intensity predictors can enhance the peptide identification rate and can provide extra confidence for peptide-to-spectrum matching in a proteogenomics context. To that end, features from the spectral intensity pattern predictors MS<sup>2</sup>PIP and Prosit were combined with the canonical scores from MaxQuant in the Percolator postprocessing tool for protein sequence databases constructed out of ribosome profiling and nanopore RNA-Seq analyses. The presented results provide evidence that this approach enhances both the identification rate as well as the validation stringency in a proteogenomic setting. Proteogenomics ; Peptide ; Computer science ; Context (archaeology) ; Tandem mass spectrometry ; Computational biology ; Identification (biology) ; Artificial intelligence ; Mass spectrometry ; Biology ; Chemistry ; Chromatography ; Genome ; Biochemistry ; Genomics Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; Genomics and Phylogenetic Studies
Authors: Cristian Piras | Oliver J. Hale | C.K. Reynolds | A. K. Jones | Nick Taylor | Michael Morris | Rainer Cramer
Source: Scientific Reports (article, 2021-02-08)
Field: Chemistry — Spectroscopy

Speciation and milk adulteration analysis by rapid ambient liquid MALDI mass spectrometry profiling using machine learning Growing interest in food quality and traceability by regulators as well as consumers demands advances in more rapid, versatile and cost-effective analytical methods. Milk, as most food matrices, is a heterogeneous mixture composed of metabolites, lipids and proteins. One of the major challenges is to have simultaneous, quantitative detection (profiling) of this panel of biomolecules to gather valuable information for assessing food quality, traceability and safety. Here, for milk analysis, atmospheric pressure matrix-assisted laser desorption/ionization employing homogenous liquid sample droplets was used on a Q-TOF mass analyzer. This method has the capability to produce multiply charged proteinaceous ions as well as highly informative profiles of singly charged lipids/metabolites. In two examples, this method is coupled with user-friendly machine-learning software. First, rapid speciation of milk (cow, goat, sheep and camel) is demonstrated with 100% classification accuracy. Second, the detection of cow milk as adulterant in goat milk is shown at concentrations as low as 5% with 92.5% sensitivity and 94.5% specificity. Adulterant ; Traceability ; Mass spectrometry ; Chemistry ; Chromatography ; Biomolecule ; Computer science ; Biochemistry Mass Spectrometry Techniques and Applications ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Melkie Getnet Tadesse | Carmen Loghin | Ionuț Dulgheriu | Emil Loghin
Source: Materials (review, 2021-10-28)
Field: Materials Science — Polymers and Plastics

Comfort Evaluation of Wearable Functional Textiles Wearable E-textile systems should be comfortable so that highest efficiency of their functionality can be achieved. The development of electronic textiles (functional textiles) as a wearable technology for various applications has intensified the use of flexible wearable functional textiles instead of wearable electronics. However, the wearable functional textiles still bring comfort complications during wear. The purpose of this review paper is to sightsee and recap recent developments in the field of functional textile comfort evaluation systems. For textile-based materials which have close contact to the skin, clothing comfort is a fundamental necessity. In this paper, the effects of functional finishing on the comfort of the textile material were reviewed. A brief review of clothing comfort evaluations for textile fabrics based on subjective and objective techniques was conducted. The reasons behind the necessity for sensory evaluation for smart and functional clothing have been presented. The existing works of literature on comfort evaluation techniques applied to functional fabrics have been reviewed. Statistical and soft computing/artificial intelligence presentations from selected fabric comfort studies were also reviewed. Challenges of smart textiles and its future highlighted. Some experimental results were presented to support the review. From the aforementioned reviews, it is noted that the electronics clothing comfort evaluation of smart/functional fabrics needs more focus. Clothing ; Wearable computer ; Textile ; Wearable technology ; Architectural engineering ; Electronics ; Functional design ; Engineering ; Computer science ; Embedded system ; Electrical engineering ; Materials science Textile materials and evaluations ; Advanced Sensor and Energy Harvesting Materials ; Ergonomics and Musculoskeletal Disorders
Authors: Linsheng Huang | Kang Wu | Wenjiang Huang | Yingying Dong | Huiqin Ma | Yong Liu | Linyi Liu
Source: Agriculture (article, 2021-10-13)
Field: Chemistry — Analytical Chemistry

Detection of Fusarium Head Blight in Wheat Ears Using Continuous Wavelet Analysis and PSO-SVM Fusarium head blight, caused by a fungus, can cause quality deterioration and severe yield loss in wheat. It produces highly toxic deoxynivalenol, which is harmful to human and animal health. In order to quickly and accurately detect the severity of fusarium head blight, a method of detecting the disease using continuous wavelet analysis and particle swarm optimization support vector machines (PSO-SVM) is proposed in this paper. First, seven wavelet features for fusarium head blight detection were extracted using continuous wavelet analysis based on the hyperspectral reflectance of wheat ears. In addition, 16 traditional spectral features were selected using correlation analysis, including two continuous removal transformed spectral features, six differential spectral features, and eight vegetation indices. Finally, wavelet features and traditional spectral features were used as input features to construct fusarium head blight detection models in combination with the PSO-SVM algorithm, and the results were compared with those obtained using random forest (RF) and a back propagation neural network (BPNN). The results show that, under the same feature variables, the PSO-SVM detection method gave an overall higher accuracy than the BPNN detection method, while the overall accuracy of the RF detection model was the lowest. The overall accuracy of the RF, BPNN and PSO-SVM detection models with wavelet features was higher by 3.7%, 2.9% and 8.3% compared to the corresponding methodological models with traditional spectral features. The detection model with wavelet features combining the PSO-SVM algorithm gave the highest overall accuracies (93.5%) and kappa coefficients (0.903) in the six monitoring models. These results suggest that the PSO-SVM algorithm combined with continuous wavelet analysis can significantly improve the accuracy of fusarium head blight detection on the wheat ears scale. Support vector machine ; Wavelet ; Pattern recognition (psychology) ; Particle swarm optimization ; Artificial intelligence ; Hyperspectral imaging ; Fusarium ; Wavelet transform ; Mathematics ; Computer science ; Machine learning ; Botany ; Biology Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Advanced Chemical Sensor Technologies
Authors: Rosemond A Mensah | Seung Bin Jo | Hoon Kim | Sung‐Min Park | Kapil D. Patel | Kyong J Cho | Michael T. Cook | Stewart B. Kirton | Victoria Hutter | Laura E. Sidney | Decio F. Alves de Lima | Hungyen Lin | Jung‐Hwan Lee | Hae‐Won Kim | David Chau
Source: Journal of Biomaterials Applications (article, 2021-06-18)
Field: Materials Science — Biomaterials

The eggshell membrane: A potential biomaterial for corneal wound healing The eggshell membrane (ESM) is an abundant resource with innate complex structure and composition provided by nature. With at least 60 million tonnes of hen eggs produced globally per annum, utilisation of this waste resource is highly attractive in positively impacting sustainability worldwide. Given the morphology and mechanical properties of this membrane, it has great potential as a biomaterials for wound dressing. However, to date, no studies have demonstrated nor reported this application. As such, the objective of this investigation was to identify and optimise a reproducible extraction protocol of the ESM and to assess the physical, chemical, mechanical and biological properties of the substrate with a view to use as a wound dressing. ESM samples were isolated by either manual peeling (ESM-strip) or via extraction using acetic acid [ESM-A0.5] or ethylenediaminetetraacetic acid, EDTA [ESM-E0.9]. Energy dispersive X-ray spectroscopy (EDS) confirmed that there were no traces of calcium residues from the extraction process. Fourier transform infrared (FTIR) spectroscopy revealed that the extraction method (acetic acid and EDTA) did not alter the chemical structures of the ESM and also clarified the composition of the fibrous proteins of the ESM. Scanning electron microscopy (SEM) analyses revealed a three-layer composite structure of the ESM: an inner layer as continuous, dense and non-fibrous (limiting membrane), a middle layer with a network of fibres (inner shell membrane) and the outer layer (outer shell membrane) of larger fibres. Material properties including optical transparency, porosity, fluid absorption/uptake, thermal stability, mechanical profiling of the ESM samples were performed and demonstrated suitable profiles for translational applications. Biological <i>in vitro</i> studies using SV40 immortalised corneal epithelial cells (ihCEC) and corneal mesenchymal stromal cells (C-MSC) demonstrated excellent biocompatibility. Taken together, these results document the development of a novel sustainable biomaterial that may be used for ophthalmic wounds and/or other biomedical therapies. Eggshell membrane ; Materials science ; Membrane ; Fourier transform infrared spectroscopy ; Chemical engineering ; Biomaterial ; Extraction (chemistry) ; Porosity ; Biomedical engineering ; Composite material ; Chemistry ; Nanotechnology ; Chromatography ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Polymer Surface Interaction Studies ; Silk-based biomaterials and applications
Authors: Shu Zhang | Jinbo Pang | Qilin Cheng | Feng Yang | Yu Chen | Yu Liu | Yufen Li | Thomas Gemming | Xiaoyan Liu | Bergoi Ibarlucea | Jiali Yang | Hong Liu | Weijia Zhou | Gianaurelio Cuniberti | Mark H. Rümmeli
Source: InfoMat (article, 2021-11-02)
Field: Materials Science — Materials Chemistry

High‐performance electronics and optoelectronics of monolayer tungsten diselenide full film from pre‐seeding strategy Abstract Tungsten diselenide (WSe 2 ) possesses extraordinary electronic properties for applications in electronics, optoelectronics, and emerging exciton physics. The synthesis of monolayer WSe 2 film is of topmost for device arrays and integrated circuits. The monolayer WSe 2 film has yet been reported by thermal chemical vapor deposition (CVD) approach, and the nucleation mechanism remains unclear. Here, we report a pre‐seeding strategy for finely regulating the nuclei density at an early stage and achieving a fully covered film after chemical vapor deposition growth. The underlying mechanism is heterogeneous nucleation from the pre‐seeding tungsten oxide nanoparticles. At first, we optimized the precursor concentration for pre‐seeding. Besides, we confirmed the superiority of the pre‐seeding method, compared with three types of substrate pretreatments, including nontreatment, sonication in an organic solvent, and oxygen plasma. Eventually, the high‐quality synthetic WSe 2 monolayer film exhibits excellent device performance in field‐effect transistors and photodetectors. We extracted thermodynamic activation energy from the nucleation and growth data. Our results may shed light on the wafer‐scale production of homogeneous monolayer films of WSe 2 , other 2D materials, and their van der Waals heterostructures. image Tungsten diselenide ; Monolayer ; Materials science ; Nucleation ; Chemical vapor deposition ; Nanotechnology ; Substrate (aquarium) ; Optoelectronics ; Chemical engineering ; Chemistry ; Organic chemistry ; Transition metal 2D Materials and Applications ; MXene and MAX Phase Materials ; Quantum Dots Synthesis And Properties
Authors: Raphael Fortulan | Sima Aminorroaya Yamini
Source: Materials (review, 2021-10-14)
Field: Materials Science — Materials Chemistry

Recent Progress in Multiphase Thermoelectric Materials Thermoelectric materials, which directly convert thermal energy to electricity and vice versa, are considered a viable source of renewable energy. However, the enhancement of conversion efficiency in these materials is very challenging. Recently, multiphase thermoelectric materials have presented themselves as the most promising materials to achieve higher thermoelectric efficiencies than single-phase compounds. These materials provide higher degrees of freedom to design new compounds and adopt new approaches to enhance the electronic transport properties of thermoelectric materials. Here, we have summarised the current developments in multiphase thermoelectric materials, exploiting the beneficial effects of secondary phases, and reviewed the principal mechanisms explaining the enhanced conversion efficiency in these materials. This includes energy filtering, modulation doping, phonon scattering, and magnetic effects. This work assists researchers to design new high-performance thermoelectric materials by providing common concepts. Thermoelectric effect ; Thermoelectric materials ; Materials science ; Renewable energy ; Thermoelectric generator ; Energy transformation ; Engineering physics ; Electricity ; Nanotechnology ; Thermal conductivity ; Engineering ; Electrical engineering ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; 2D Materials and Applications
Authors: Nora Linscheid | Alberto Santos | Pi Camilla Poulsen | Robert W. Mills | Kirstine Calløe | Ulrike Leurs | Johan Ziruo Ye | Christian Stolte | Morten B. Thomsen | Bo Hjorth Bentzen | Pia R. Lundegaard | Morten S. Olesen | Lars Juhl Jensen | Jesper V. Olsen | Alicia Lundby
Source: PLoS Biology (article, 2021-04-19)
Field: Chemistry — Spectroscopy

Quantitative proteome comparison of human hearts with those of model organisms Delineating human cardiac pathologies and their basic molecular mechanisms relies on research conducted in model organisms. Yet translating findings from preclinical models to humans present a significant challenge, in part due to differences in cardiac protein expression between humans and model organisms. Proteins immediately determine cellular function, yet their large-scale investigation in hearts has lagged behind those of genes and transcripts. Here, we set out to bridge this knowledge gap: By analyzing protein profiles in humans and commonly used model organisms across cardiac chambers, we determine their commonalities and regional differences. We analyzed cardiac tissue from each chamber of human, pig, horse, rat, mouse, and zebrafish in biological replicates. Using mass spectrometry-based proteomics workflows, we measured and evaluated the abundance of approximately 7,000 proteins in each species. The resulting knowledgebase of cardiac protein signatures is accessible through an online database: atlas.cardiacproteomics.com. Our combined analysis allows for quantitative evaluation of protein abundances across cardiac chambers, as well as comparisons of cardiac protein profiles across model organisms. Up to a quarter of proteins with differential abundances between atria and ventricles showed opposite chamber-specific enrichment between species; these included numerous proteins implicated in cardiac disease. The generated proteomics resource facilitates translational prospects of cardiac studies from model organisms to humans by comparisons of disease-linked protein networks across species. Biology ; Proteome ; Computational biology ; Evolutionary biology ; Bioinformatics Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; RNA and protein synthesis mechanisms
Authors: Najla AlMasoud | Hajar Alhaik | Malak Almutairi | Asmaa Houjak | Khlood Hazazi | Fatema Alhayek | Sarah Aljanoubi | Ahad Alkhaibari | Asma Ahmed Hassan Alghamdi | Dina A. Soliman | Taghrid S. Alomar | Manal A. Awad
Source: Green Processing and Synthesis (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Green nanotechnology synthesized silver nanoparticles: Characterization and testing its antibacterial activity Abstract The green plant-mediated synthesis of silver (GPS-Ag) nanoparticles (NPs) has been increasingly popular due to its eco-friendliness, availability, cost-effectiveness, and the fact that it can be safely handled and possesses a broad variability of metabolites, such as antioxidant and antimicrobial activities. In this current study, the synthesis of AgNPs has been demonstrated using aqueous extracts of fresh leaves of Ficus carica and Salvia rosmarinus (rosemary) that reduced aqueous silver nitrate. This procedure made the synthesis of NPs possible, which was characterized by numerous analytical techniques such as ultraviolet-visible (UV-Vis) spectrophotometry, Fourier transform infrared spectroscopy, transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy, and dynamic light scattering studies. The visual observation indicated that the colour of aqueous silver nitrate turned brownish yellow after treatment with the fresh leaf extracts and was confirmed by UV-Vis spectra. In addition, the TEM analysis showed that the synthesized NPs well dispersed with average sizes less than 22 nm. Furthermore, AgNPs and aqueous leaf extracts of F. carica and rosemary were examined for their antimicrobial activities against different Gram-positive and Gram-negative bacteria strains. The results indicated that the AgNPs, derived from F. carica, have more antibacterial activities than others and inhibited bacterial growth. Silver nanoparticle ; Silver nitrate ; Aqueous solution ; Nuclear chemistry ; Antibacterial activity ; Carica ; Chemistry ; Fourier transform infrared spectroscopy ; Dynamic light scattering ; Nanoparticle ; Spectrophotometry ; Rosmarinus ; Nanotechnology ; Materials science ; Chromatography ; Organic chemistry ; Bacteria ; Botany ; Chemical engineering ; Biology Nanoparticles: synthesis and applications ; Phytochemistry and Bioactivity Studies ; Moringa oleifera research and applications
Authors: Qinqin Xia | Shicheng Shi | Pengcheng Gao | Roger A. Lalancette | Roman Szostak | Michal Szostak
Source: The Journal of Organic Chemistry (article, 2021-10-08)
Field: Chemistry — Organic Chemistry

[(NHC)PdCl<sub>2</sub>(Aniline)] Complexes: Easily Synthesized, Highly Active Pd(II)–NHC Precatalysts for Cross-Coupling Reactions We report the synthesis, characterization, and reactivity of [(NHC)PdCl<sub>2</sub>(aniline)] complexes. These well-defined, air- and moisture-stable catalysts are highly active in the Suzuki-Miyaura cross-coupling of amides by N-C(O) activation as well as in the Suzuki-Miyaura cross-coupling of esters, aryl chlorides, and Buchwald-Hartwig amination. Most crucially, this study introduces broadly available anilines as stabilizing ligands for well-defined Pd(II)-NHC catalysts. The availability of various aniline scaffolds, including structural and electronic diversity, has a significant potential in fine-tuning of challenging cross-couplings by Pd-NHCs. The parent catalyst in this class, [Pd(IPr)(AN)Cl<sub>2</sub>], has been commercialized in collaboration with Millipore Sigma, offering broad access for reaction screening and optimization. Chemistry ; Aniline ; Palladium ; Coupling reaction ; Catalysis ; Coupling (piping) ; Medicinal chemistry ; Polymer chemistry ; Organic chemistry ; Metallurgy Catalytic Cross-Coupling Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Asymmetric Hydrogenation and Catalysis
Authors: Carmelo Corsaro | Giulia Neri | A. Santoro | Enza Fazio
Source: Materials (review, 2021-12-31)
Field: Materials Science — Biomaterials

Acrylate and Methacrylate Polymers’ Applications: Second Life with Inexpensive and Sustainable Recycling Approaches Polymers are widely employed in several fields thanks to their wide versatility and the easy derivatization routes. However, a wide range of commercial polymers suffer from limited use on a large scale due to their inert nature. Nowadays, acrylate and methacrylate polymers, which are respectively derivatives of acrylic or methacrylic acid, are among the most proposed materials for their useful characteristics like good biocompatibility, capping ability toward metal clusters, low price, potentially recyclability and reusability. Here, we discuss the advantages and challenges of this class of smart polymers focusing our attention on their current technological applications in medical, electronic, food packaging and environmental remediation fields. Furthermore, we deal with the main issue of their recyclability, considering that the current commercial bioplastics are not yet able to meet the global needs as much as to totally replace fossil-fuel-based products. Finally, the most accredited strategies to reach recyclable composites based on acrylic polymers are described. Acrylate ; Polymer ; Materials science ; Methacrylate ; Bioplastic ; Nanotechnology ; Waste management ; Composite material ; Polymerization ; Copolymer ; Engineering biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nikhil Bhalla | Shilpa Taneja | Preeti Thakur | Preetam K. Sharma | Davide Mariotti | Chiranjeevi Maddi | O. S. Ivanova | Dmitry A. Petrov | А. L. Sukhachev | I. S. Édelman | Atul Thakur
Source: Nano Letters (article, 2021-11-04)
Field: Materials Science — Materials Chemistry

Doping Independent Work Function and Stable Band Gap of Spinel Ferrites with Tunable Plasmonic and Magnetic Properties Tuning optical or magnetic properties of nanoparticles, by addition of impurities, for specific applications is usually achieved at the cost of band gap and work function reduction. Additionally, conventional strategies to develop nanoparticles with a large band gap also encounter problems of phase separation and poor crystallinity at high alloying degree. Addressing the aforementioned trade-offs, here we report Ni-Zn nanoferrites with energy band gap (<i>E</i><sub><i>g</i></sub>) of ≈3.20 eV and a work function of ≈5.88 eV. While changes in the magnetoplasmonic properties of the Ni-Zn ferrite were successfully achieved with the incorporation of bismuth ions at different concentrations, there was no alteration of the band gap and work function in the developed Ni-Zn ferrite. This suggests that with the addition of minute impurities to ferrites, independent of their changes in the band gap and work function, one can tune their magnetic and optical properties, which is desired in a wide range of applications such as nanobiosensing, nanoparticle based catalysis, and renewable energy generation using nanotechnology. Materials science ; Band gap ; Work function ; Doping ; Crystallinity ; Impurity ; Nanoparticle ; Ferrite (magnet) ; Plasmon ; Spinel ; Optoelectronics ; Nanotechnology ; Metallurgy ; Chemistry ; Composite material Magnetic Properties and Synthesis of Ferrites ; Multiferroics and related materials ; Iron oxide chemistry and applications