jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yunhua Chen | Jiashan Mi | Aaron J. Rossini
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Spectroscopy

A focus on detection of polymorphs by dynamic nuclear polarization solid-state nuclear magnetic resonance spectroscopy Solid-state nuclear magnetic resonance (ssNMR) spectroscopy has found increasing application as a method for quantification and structure determination of solid forms (polymorphs) of organic solids and active pharmaceutical ingredients (APIs). However, ssNMR spectroscopy suffers from low sensitivity and resolution, making it challenging to detect dilute solid forms that may be present after recrystallization or reaction with co-formers. Cousin <i>et al.</i> (S. F. Cousin <i>et al.</i>, <i>Chem. Sci.</i>, 2023, https://doi.org/10.1039/D3SC02063K) have demonstrated that dynamic nuclear polarization (DNP) enhanced <sup>13</sup>C cross-polarization (CP) saturation recovery experiments can be used to detect dilute polymorphic forms that are present within a mixture of solid forms. Enhancement of the NMR signal by DNP and differences in signal build-up rates for different polymorphs provide the sensitivity and contrast needed to resolve NMR signals from minor polymorphic forms. This method demonstrated by Cousin <i>et al.</i> should aid the discovery of solid drug forms. Nuclear magnetic resonance spectroscopy ; Spectroscopy ; Solid-state nuclear magnetic resonance ; Cousin ; Solid-state ; Chemistry ; Polarization (electrochemistry) ; Nuclear magnetic resonance ; Analytical Chemistry (journal) ; Crystallography ; Materials science ; Physical chemistry ; Stereochemistry ; Organic chemistry ; Physics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Atomic and Subatomic Physics Research
Authors: Anubhav Paul | Dmytro Kolenov | Thomas Scholte | Silvania F. Pereira
Source: Applied Optics (article, 2023-09-15)
Field: Materials Science — Surfaces, Coatings and Films

Coherent Fourier scatterometry: a holistic tool for inspection of isolated particles or defects on gratings Detecting defects on diffraction gratings is crucial for ensuring their performance and reliability. Practical detection of these defects poses challenges due to their subtle nature. We perform numerical investigations and demonstrate experimentally the capability of coherent Fourier scatterometry (CFS) to detect particles as small as 100 nm and also other irregularities that are encountered usually on diffraction gratings. Our findings indicate that CFS is a viable tool for inspection of diffraction gratings. Optics ; Diffraction ; Diffraction grating ; Materials science ; Fourier transform ; Diffraction efficiency ; Ptychography ; Coherent diffraction imaging ; Reliability (semiconductor) ; Computer science ; Physics ; Phase retrieval Optical Coatings and Gratings ; Near-Field Optical Microscopy ; Surface Roughness and Optical Measurements
Authors: Dmitriy Glibitskiy | O. A. Gorobchenko | О. Т. Ніколов | Tatyana A. Cheipesh | Tatyana Dzhimieva | Inna Zaitseva | Alexander D. Roshal | M. V. Semenov | Gennadiy M. Glibitskiy
Source: Scientific Reports (article, 2023-06-09)
Field: Chemistry — Organic Chemistry

Influence of aluminum and iron chlorides on the parameters of zigzag patterns on films dried from BSA solutions The relationships between the structural and aggregational state of bovine serum albumin (BSA) and the specific length and total number of zigzag pattern segments of the film textures formed upon drying biopolymer solutions with aluminum and iron chlorides have been shown. To obtain films, saline solutions of BSA were dried in a glass cuvette under thermostatically controlled conditions. It is shown that the formation of zigzag structures is sensitive to the influence of aluminum chlorides Al<sup>3+</sup> and iron chlorides Fe<sup>3+</sup> and depend on the concentration of AlCl<sub>3</sub> and FeCl<sub>3</sub>. This may be due to a change in the charge and size of BSA particles and due to a change in conformation or a violation of the structure of BSA. These factors, in turn, affect the hydration of the solution components and the structural state of free water in solution, which presumably also affects the formation of zigzag structures. It is established that the analysis of the specific length and the number of segments of zigzag patterns makes it possible to evaluate changes in the state of biopolymers in the initial solution during structural changes and aggregation. Zigzag ; Bovine serum albumin ; Biopolymer ; Aluminium ; Chemistry ; Crystallography ; Cuvette ; Chemical engineering ; Materials science ; Chromatography ; Polymer ; Organic chemistry Surfactants and Colloidal Systems ; Microencapsulation and Drying Processes ; Proteins in Food Systems
Authors: Marcella Torres Maia | Fabrício de Souza Delite | Gabriela Helena da Silva | Laura‐Jayne A. Ellis | Anastasios G. Papadiamantis | Amauri J. Paula | Iseult Lynch | Diego Stéfani T. Martinez
Source: Journal of Hazardous Materials (article, 2023-09-23)
Field: Materials Science — Materials Chemistry

Combined toxicity of fluorescent silica nanoparticles with cadmium in Ceriodaphnia dubia: Interactive effects of natural organic matter and green algae feeding Ceriodaphnia dubia ; Bioaccumulation ; Toxicity ; Environmental chemistry ; Acute toxicity ; Biology ; Algae ; Nanoparticle ; Toxicology ; Chemistry ; Botany ; Nanotechnology ; Materials science Nanoparticles: synthesis and applications ; Heavy metals in environment ; Environmental Toxicology and Ecotoxicology
Authors: Mohammad Nadimi | L. G. Divyanth | Muhammad Mudassir Arif Chaudhry | Taranveer Singh | Georgia Loewen | Jitendra Paliwal
Source: Foods (article, 2023-12-29)
Field: Chemistry — Analytical Chemistry

Assessment of Mechanical Damage and Germinability in Flaxseeds Using Hyperspectral Imaging The high demand for flax as a nutritious edible oil source combined with increasingly restrictive import regulations for oilseeds mandates the exploration of novel quantity and quality assessment methods. One pervasive issue that compromises the viability of flaxseeds is the mechanical damage to the seeds during harvest and post-harvest handling. Currently, mechanical damage in flax is assessed via visual inspection, a time-consuming, subjective, and insufficiently precise process. This study explores the potential of hyperspectral imaging (HSI) combined with chemometrics as a novel, rapid, and non-destructive method to characterize mechanical damage in flaxseeds and assess how mechanical stresses impact the germination of seeds. Flaxseed samples at three different moisture contents (MCs) (6%, 8%, and 11.5%) were subjected to four levels of mechanical stresses (0 mJ (i.e., control), 2 mJ, 4 mJ, and 6 mJ), followed by germination tests. Herein, we acquired hyperspectral images across visible to near-infrared (Vis-NIR) (450-1100 nm) and short-wave infrared (SWIR) (1000-2500 nm) ranges and used principal component analysis (PCA) for data exploration. Subsequently, mean spectra from the samples were used to develop partial least squares-discriminant analysis (PLS-DA) models utilizing key wavelengths to classify flaxseeds based on the extent of mechanical damage. The models developed using Vis-NIR and SWIR wavelengths demonstrated promising performance, achieving precision and recall rates >85% and overall accuracies of 90.70% and 93.18%, respectively. Partial least squares regression (PLSR) models were developed to predict germinability, resulting in R<sup>2</sup>-values of 0.78 and 0.82 for Vis-NIR and SWIR ranges, respectively. The study showed that HSI could be a potential alternative to conventional methods for fast, non-destructive, and reliable assessment of mechanical damage in flaxseeds. Hyperspectral imaging ; Partial least squares regression ; Chemometrics ; VNIR ; Germination ; Principal component analysis ; Linear discriminant analysis ; Mathematics ; Artificial intelligence ; Computer science ; Statistics ; Machine learning ; Botany ; Biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Food composition and properties
Authors: Taiqi Wang | Yongkang Cheng | Chao Xu | Haoyu Li | Jiayao Cheng | Gang‐Ding Peng | Qiang Guo
Source: Photonics (article, 2023-07-07)
Field: Materials Science — Materials Chemistry

Spatial Spectral Characteristics of Partial Discharge with Different Electrode Models In this paper, the spatial spectral characteristics of partial discharge (PD) under different electrode models are mainly studied. In the initial corona discharge stage, the emission spectrum is mainly emitted by the N2(C3IIu→B3IIg) energy level transition of the N2 second positive band system. The spectrum is in the ultraviolet range of 294–436 nm, and its main peak is at 337 nm. The streamer discharge stage spectrum is mainly emitted by the energy level transition of the second positive band system of N2, N+, NO, and O+ and the first positive band system of N2(B3IIg→A3Σu+). In the gap of different polarity electrodes, the ultraviolet spectrum content near the positive polarity is more abundant. The UV spectra ranges are 202–225 nm and 229–292 nm, respectively. The discharge of the needle–sphere system is more intense in visible light and near-infrared light, with peaks at 500 nm and 777 nm, respectively. In addition, the PD process based on the finite element method is simulated by COMSOL Multiphysics software. The simulation results show that the distribution of high-energy electron density varies with the electrode spacing and discharge model. The influence of particle energy level transition on the spatial spectral characteristics of PD is verified. This work provides important insights and possibilities for future fluorescent fiberoptic sensing and positioning for spatial PD detection and positioning using spectral characteristic peaks as detection quantities or excitations. Materials science ; Multiphysics ; Electrode ; Spectral line ; Ultraviolet ; Partial discharge ; Optics ; Range (aeronautics) ; Emission spectrum ; Atomic physics ; Polarity (international relations) ; Analytical Chemistry (journal) ; Optoelectronics ; Molecular physics ; Physics ; Chemistry ; Voltage ; Finite element method High voltage insulation and dielectric phenomena ; Plasma Applications and Diagnostics ; Plasma Diagnostics and Applications
Authors: Shamsuddeen Ashurah Abubakar | Stefano Mori | Joy Sumner
Source: Metals (article, 2023-06-22)
Field: Materials Science — Materials Chemistry

Effect of Dissolved CO2 on the Interaction of Stress and Corrosion for Pipeline Carbon Steels in Simulated Marine Environments Offshore pipelines are subjected to stresses (e.g., from fluid flow, mechanical vibration, and earth movement). These stresses, combined with corrosive environments and in the presence of trace gases (O2, CO2), can increase the pipeline’s corrosion rate and potentially lead to cracking. As such, the impact of trace gases such as CO2 (linked to enhanced oil recovery and carbon capture and sequestration) on corrosion is key to determining whether pipelines are at increased risk. American Petroleum Institute (API) 5L X70 and X100 were exposed as stressed C-rings (80% or 95% of yield strength). The tests were conducted with either N2 (control) or CO2 bubbled through 3.5% NaCl, at either 5 °C or 25 °C. Linear polarization resistance was used to assess corrosion rate, while morphology and variation were determined using optical microscopy (generating metal loss distributions) and scanning electron microscopy. The control experiment (N2) showed that corrosion rates correlated with temperature and stress. In this low O2 environment, both alloys showed similar trends. Under CO2 exposure, all samples showed accelerated corrosion rates; furthermore, the morphologies generated were different for the two alloys: undercutting corrosion with discontinuous microcracks (X70) or deep, wide ellipses (X100). Understanding these changes in corrosion response is key when selecting materials for specific operational environments. Corrosion ; Materials science ; Scanning electron microscope ; Metallurgy ; Stress corrosion cracking ; Carbon steel ; Optical microscope ; Composite material Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Guan-Rong Huang | Chi-Huan Tung | Lionel Porcar | Yangyang Wang | Yuya Shinohara | Changwoo Do | Wei‐Ren Chen
Source: Macromolecules (article, 2023-07-28)
Field: Chemistry — Organic Chemistry

Model-Free Approach for Profiling of Polydisperse Soft Matter Using Small Angle Scattering A strategy for determining the size polydispersity of systems from their small angle coherent scattering is outlined. Using the method of moment expansion, we show that the various central moments representing the average particle size, variance of particle size, and skewness of size distribution function (SDF) for polydisperse systems can be extracted from spectral analysis without bias. When the degree of polydispersity is moderate, SDF can be further reconstructed based on the maximum entropy principle. Numerical benchmarking of a model study over a wide range of size nonuniformity demonstrates the validity of this analytical approach for quantifying the size distribution of general soft matter systems in a model-free manner. Furthermore, the efficacy of this method was validated by successfully applying it to the fitting of small-angle neutron scattering data obtained from L64 Pluronic micelles using various form factor models. The numerical and experimental verification underscores the reliability and versatility of this method in accurately characterizing the size distribution of complex soft matter systems. Statistical physics ; Small-angle scattering ; Skewness ; Particle-size distribution ; Particle size ; Scattering ; Dispersity ; Neutron scattering ; Materials science ; Physics ; Computational physics ; Optics ; Statistics ; Mathematics ; Chemistry Surfactants and Colloidal Systems ; NMR spectroscopy and applications ; Spectroscopy and Quantum Chemical Studies
Authors: Leonard A. Daly | Dominic P. Byrne | Simon Perkins | Philip Brownridge | Euan McDonnell | Andrew R. Jones | Patrick A. Eyers | Claire E. Eyers
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-07-15)
Field: Chemistry — Spectroscopy

A bespoke analytical workflow for the confident identification of sulfopeptides and their discrimination from phosphopeptides ABSTRACT Protein tyrosine sulfation (sY) is a post-translational modification (PTM) catalysed by Golgi-resident Tyrosyl Protein SulfoTransferases (TPSTs). Information on protein tyrosine sulfation is currently limited to ∼50 human proteins with only a handful having verified sites of sulfation. The contribution of this chemical moiety for the regulation of biological processes, both inside and outside the cell, remains poorly defined, in large part due to analytical limitations. Mass spectrometry-based proteomics is the method of choice for PTM analysis, but has yet to be applied for the systematic investigation and large-scale analysis of biomolecular sulfation (constituting the ‘sulfome’), primarily due to issues associated with discrimination of sY-from phosphotyrosine (pY)-containing peptides. In this study, we developed a mass spectrometry (MS)-based workflow centred on the characterization of sY-peptides, incorporating optimised Zr 4+ -IMAC and TiO 2 enrichment strategies. Extensive characterization of a panel of sY- and pY-peptides using an array of MS fragmentation regimes (CID, HCD, EThcC, ETciD, UVPD) highlights differences in the ability to generate site-determining product ions, which can be exploited to differentiate sulfated peptides from nominally isobaric phosphopeptides based on precursor ion neutral loss at low collision energy. Application of our analytical workflow to a HEK-293 cell extracellular secretome facilitated identification of 21 new sulfotyrosine-containing proteins, several of which we validate enzymatically using in vitro sulfation assays. This study demonstrates the applicability of our strategy for confident, high-throughput, ‘sulfomics’ studies, and reveals new sY interplay between enzymes relevant to both protein and glycan sulfation. Sulfation ; Chemistry ; Glycan ; Mass spectrometry ; Biochemistry ; Proteomics ; Ion-mobility spectrometry ; Proteome ; Computational biology ; Glycoprotein ; Chromatography ; Biology Advanced Proteomics Techniques and Applications ; Glycosylation and Glycoproteins Research ; Mass Spectrometry Techniques and Applications
Authors: Peng Ni | Hao Niu | Yurong Tang | Yabo Zhang | Wenyang Zhang | Yang Liu | Haipeng Lan
Source: Horticulturae (article, 2023-09-30)
Field: Chemistry — Analytical Chemistry

Bibliometrics and Visual Analysis of Non-Destructive Testing Technology for Fruit Quality This study examined the development and trends in non-destructive testing technology for fruit quality. The status of the research field and the application hotspots were investigated to provide a reference for future research in this field. Relevant studies on the non-destructive testing of fruit quality published between 1993 and 2022 were identified in the core database Web of Science. The temporal distribution, spatial distribution, literature features, research progress, and leading research hotspots were quantified and visualised using bibliometrics. The findings revealed that there continues to be active research and publications on non-destructive testing technology for fruit quality, with a good development trend. China and the USA are the major contributors to research on non-destructive testing technology for fruit quality. The major research institutions include Zhejiang University and the United States Department of Agriculture. The major papers are published in Postharvest Biology and Technology and Acta Horticulturae, among others. These studies mainly focus on agriculture, food, and gardening, among other topics. The detection indices mainly concern internal quality, such as sugar degree and soluble solids, and apparent quality, such as hardness. The detection technologies mainly include electronic nose (E-nose) technology, machine vision technology, and spectral detection technology. In the future, technological developments in artificial intelligence and deep learning will further promote the maturation and application of non-destructive testing technologies for fruit quality. Bibliometrics ; Quality (philosophy) ; Agriculture ; Postharvest ; Emerging technologies ; Data science ; Biotechnology ; Agricultural engineering ; Computer science ; Artificial intelligence ; Engineering ; Geography ; Biology ; Data mining ; Horticulture Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Smart Agriculture and AI
Authors: Moises Job Galindo-Pérez | Lizbeth Martínez-Acevedo | Gustavo Vidal‐Romero | Luis Eduardo Serrano-Mora | María L. Zambrano‐Zaragoza
Source: Polymers (article, 2023-08-23)
Field: Materials Science — Biomaterials

Preservation of Fresh-Cut ‘Maradol’ Papaya with Polymeric Nanocapsules of Lemon Essential Oil or Curcumin Papaya is one of the most consumed fruits in the world; however, tissue damage caused by cuts quickly leads to its decay. Therefore, this study aimed to prepare and characterize lemon oil and curcumin nanocapsules to evaluate their capacity for preserving fresh-cut papaya. Lemon essential oil and curcumin nanocapsules were prepared using ethyl cellulose (EC) and poly-(ε-caprolactone) (PCL) by the emulsification-diffusion method coupled with ultrasound. The particles had sizes smaller than 120 nm, with polydispersity indices below 0.25 and zeta potentials exceeding -12 mV, as confirmed by scanning electron microscopy. The nanoparticles remained stable for 27 days, with sedimentation being the instability mechanism observed. These nanoparticles were employed to coat fresh-cut papaya, which was stored for 17 days. The results demonstrated their remarkable efficacy in reducing the respiration rate. Furthermore, nanocapsules maintained the pH and acidity levels of the papayas for an extended period. The lemon oil/EC nanocapsule treatment retained the color better. Additionally, all systems exhibited the ability to minimize texture loss associated with reduced pectin methylesterase activity. Finally, the nanocapsules showed a notable reduction in polyphenol oxidase activity correlating with preserving total phenolic compounds in the fruit. Therefore, the lemon oil and curcumin nanoparticles formed using EC and PCL demonstrated their effectiveness in preserving fresh-cut 'Maradol' papaya. Nanocapsules ; Chemistry ; Pectin ; Curcumin ; Dispersity ; Zeta potential ; Food science ; Nanoparticle ; Materials science ; Organic chemistry ; Nanotechnology ; Biochemistry Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Pineapple and bromelain studies
Authors: Bizhen Zhang | Shengwen Shu | Cheng Chen | Xiaojie Wang | Jun Xu | Chaoying Fang
Source: Energies (article, 2023-06-23)
Field: Materials Science — Materials Chemistry

Composite Insulator Defect Identification Method Based on Acoustic–Electric Feature Fusion and MMSAE Network Aiming to solve the partial discharge problem caused by defects in composite insulators, most existing live detection methods are limited by the subjectivity of human judgment, the difficulty of effective quantification, and the use of a single detection method. Therefore, a composite insulator defect diagnosis model based on acoustic–electric feature fusion and a multi-scale perception multi-input of stacked auto-encoder (MMSAE) network is proposed in this paper. Initially, during the withstanding voltage experiment, the electromagnetic wave spectrometer and ultrasonic detector were used to collect and process the data of six types of composite insulator samples with artificial defects. The electromagnetic wave spectrum, ultrasonic power spectral density, and n-S map were then obtained. Then, the network architecture of MMSAE was built by integrating a stacked auto-encoder and multi-scale perception module; the feature extraction and fusion methods of the electromagnetic wave spectrum and ultrasonic signal were investigated. The proposed method was used to diagnose test samples, and the diagnostic results were compared to those obtained using a single input source and the artificial neural network (ANN) method. The results demonstrate that the detection accuracy of acoustic–electric feature fusion is greater than that of a single feature; the accuracy of the proposed method is 99.17%, which is significantly higher than the accuracy of the conventional ANN method. Finally, composite insulator defect diagnosis software based on PYQT5 and Keras was developed. Ten 500 kV aging composite insulators were used to validate the effectiveness of the proposed method and design software. Ultrasonic sensor ; Insulator (electricity) ; Detector ; Encoder ; Artificial neural network ; Computer science ; Acoustics ; Voltage ; Feature extraction ; Software ; Feature (linguistics) ; Artificial intelligence ; Electronic engineering ; Pattern recognition (psychology) ; Engineering ; Materials science ; Electrical engineering ; Telecommunications ; Physics High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Power Transformer Diagnostics and Insulation