jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Neuton Li | Jihua Zhang | Dragomir N. Neshev | Andrey A. Sukhorukov
Source: Nanophotonics (preprint, 2024-06-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse design of nonlinear metasurfaces for sum frequency generation Sum frequency generation (SFG) has multiple applications, from optical sources to imaging, where efficient conversion requires either long interaction distances or large field concentrations in a quadratic nonlinear material. Metasurfaces provide an essential avenue to enhanced SFG due to resonance with extreme field enhancements with an integrated ultrathin platform. In this work, we formulate a general theoretical framework for multi-objective topology optimization of nanopatterned metasurfaces that facilitate high-efficiency SFG and simultaneously select the emitted direction and tailor the metasurface polarization response. Based on this framework, we present novel metasurface designs showcasing ultimate flexibility in transforming the outgoing nonlinearly generated light for applications spanning from imaging to polarimetry. For example, one of our metasurfaces produces highly polarized and directional SFG emission with an efficiency of over 0.2 cm<sup>2</sup> GW<sup>-1</sup> in a 10 nm signal operating bandwidth. Polarimetry ; Sum-frequency generation ; Bandwidth (computing) ; Inverse ; Polarization (electrochemistry) ; Nonlinear system ; Quadratic equation ; Physics ; Optics ; Computer science ; Optoelectronics ; Inverse problem ; Nonlinear optics ; Telecommunications ; Chemistry ; Mathematics ; Scattering Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Advanced Fiber Laser Technologies
Authors: Badreddine El Haddaji | Mohammed-Hichem Benzaama | Marc Quiertant | Yassine El Mendili
Source: Biomimetics (article, 2024-12-21)
Field: Materials Science — Polymers and Plastics

Insight into the Use of Brewers’ Spent Grain as a Low-Carbon Aggregate in Building Materials This study investigates the use of Brewers' Spent Grains (BSGs) as a sustainable biocomposite building materials, using cornstarch as a biopolymer binder. BSG aggregates are compared with hemp shives, a conventional aggregate known for its thermal properties. Starch is employed as a natural binder in three different formulations to further reduce the carbon footprint of the building material. Considering aggregates, the first formulation contains only BSGs, the second consists of half BSGs and half hemp shives, and the third uses only hemp shives. In addition, morphological analysis using Scanning Electron Microscopy (SEM) is conducted to examine the microstructure and porosity of the raw BSG and hemp shives. Hygrothermal properties are measured using Heat Flow Meter (HFM) and Dynamic Vapor Sorption (DVS) techniques, while mechanical properties are also assessed. Results indicate that the thermal conductivity of the BSG formulation (0.131 W/(m·K)) is double that of the hemp shives formulation (0.067 W/(m·K)), whereas the mixed BSG/hemp shives formulation exhibits a thermal conductivity of 0.106 W/(m·K). However, DVS measurements reveal better hygrothermal properties for the BSG formulation compared to the hemp shives formulation. Lastly, mechanical properties are found to be nearly equivalent across the three formulations. These findings suggest that BSG waste has potential as a viable material for use in construction. Further work on formulation optimization and durability is necessary to fully realize the potential of this waste in promoting a circular economy within the building materials industry. Aggregate (composite) ; Raw material ; Materials science ; Porosity ; Composite material ; Starch ; Carbon footprint ; Waste paper ; Thermal conductivity ; Waste management ; Pulp and paper industry ; Chemistry ; Engineering Natural Fiber Reinforced Composites ; Hygrothermal properties of building materials ; Advanced Cellulose Research Studies
Authors: Adeyemi Adegbenjo | Li Liu | Michael Ngadi
Source: Sensors (article, 2024-02-24)
Field: Chemistry — Analytical Chemistry

An Adaptive Partial Least-Squares Regression Approach for Classifying Chicken Egg Fertility by Hyperspectral Imaging Partial least-squares (PLS) regression is a well known chemometric method used for predictive modelling, especially in the presence of many variables. Although PLS was not initially developed as a technique for classification tasks, scientists have reportedly used this approach successfully for discrimination purposes. Whereas some non-supervised learning approaches, including, but not limited to, PCA and k-means clustering, do well in identifying/understanding grouping and clustering patterns in multidimensional data, they are limited when the end target is discrimination, making PLS a preferable alternative. Hyperspectral imaging data on a total of 672 fertilized chicken eggs, consisting of 336 white eggs and 336 brown eggs, were used in this study. Hyperspectral images in the NIR region of the 900-1700 nm wavelength range were captured prior to incubation on day 0 and on days 1-4 after incubation. Eggs were candled on incubation day 5 and broken out on day 10 to confirm fertility. While a total number of 312 and 314 eggs were found to be fertile in the brown and white egg batches, respectively, the total number of non-fertile eggs in the same set of batches was 23 and 21, respectively. Spectral information was extracted from a segmented region of interest (ROI) of each hyperspectral image and spectral transmission characteristics were obtained by averaging the spectral information. A moving-thresholding technique was implemented for discrimination based on PLS regression results on the calibration set. With true positive rates (TPRs) of up to 100% obtained at selected threshold values of between 0.50 and 0.85 and on different days of incubation, the results indicate that the proposed PLS technique can accurately discriminate between fertile and non-fertile eggs. The adaptive PLS approach was, thereby, presented as suitable for handling hyperspectral imaging-based chicken egg fertility data. Hyperspectral imaging ; Partial least squares regression ; Cluster analysis ; Thresholding ; Mathematics ; Statistics ; Pattern recognition (psychology) ; Artificial intelligence ; Regression ; Range (aeronautics) ; Data set ; Computer science ; Image (mathematics) ; Engineering Spectroscopy and Chemometric Analyses ; Animal Nutrition and Physiology ; Meat and Animal Product Quality
Authors: Mikkel Baldtzer Liisberg | Vanessa Rück | Giacomo Romolini | Cecilia Cerretani | Tom Vosch
Source: Advanced Optical Materials (article, 2024-05-11)
Field: Materials Science — Materials Chemistry

Hydration Sensitive Orthogonal Dual Emission of a DNA‐Stabilized Silver Nanocluster Abstract DNA‐stabilized silver nanoclusters (DNA‐AgNCs) are a class of emitters that have primarily been studied for their molecular‐like photophysical properties with ns‐lived fluorescence. However, µs‐lived luminescence has recently been reported for an increasing number of DNA‐AgNCs, but little is still known about the origin of the long‐lived emission. To deepen the understanding of the long‐lived state, (DNA) 2 ‐[Ag 11 ] 7+ , an emitter with short‐ and long‐lived dual emission, is studied. By examining crystals of (DNA) 2 ‐[Ag 11 ] 7+ , it is found that the fluorescence and luminescence transitions are orthogonal to each other, which implies that components orthogonal to the long axis of the AgNC, such as the nucleobases, contribute significantly to the polarization character of the long‐lived luminescent state. The effect of the hydration level on the dual emission of dried (DNA) 2 ‐[Ag 11 ] 7+ droplets is also investigated, and it is found that water drastically reduces emission from the long‐lived state and causes a redshift of the emission. Finally, an unusual excitation intensity‐dependent response of dried (DNA) 2 ‐[Ag 11 ] 7+ droplets is noticed. This is ascribed to the heterogeneous local environment of the amorphous solid resulting in different conformations of (DNA) 2 ‐[Ag 11 ] 7+ with different optically activated delayed fluorescence probabilities. The presented results provide new key insights into the nature of the long‐lived state of DNA‐AgNCs. Materials science ; Dual (grammatical number) ; Aggregation-induced emission ; Nanotechnology ; DNA ; Optoelectronics ; Fluorescence ; Optics ; Genetics Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Qingwen Wang | Xinwen Ding | Zhixiao Xu | Boqian Wang | Aiting Wang | Liping Wang | Yi Ding | Sunfengda Song | Youming Chen | Shuang Zhang | Lai Jiang | Xianting Ding
Source: Nature Communications (article, 2024-07-09)
Field: Chemistry — Spectroscopy

The mouse multi-organ proteome from infancy to adulthood The early-life organ development and maturation shape the fundamental blueprint for later-life phenotype. However, a multi-organ proteome atlas from infancy to adulthood is currently not available. Herein, we present a comprehensive proteomic analysis of ten mouse organs (brain, heart, lung, liver, kidney, spleen, stomach, intestine, muscle and skin) at three crucial developmental stages (1-, 4- and 8-weeks after birth) acquired using data-independent acquisition mass spectrometry. We detect and quantify 11,533 protein groups across the ten organs and obtain 115 age-related differentially expressed protein groups that are co-expressed in all organs from infancy to adulthood. We find that spliceosome proteins prevalently play crucial regulatory roles in the early-life development of multiple organs, and detect organ-specific expression patterns and sexual dimorphism. This multi-organ proteome atlas provides a fundamental resource for understanding the molecular mechanisms underlying early-life organ development and maturation. Proteome ; Biology ; Phenotype ; Sexual dimorphism ; Proteomics ; Organ system ; Kidney ; Human Protein Atlas ; Bioinformatics ; Physiology ; Computational biology ; Pathology ; Protein expression ; Endocrinology ; Genetics ; Medicine ; Disease ; Gene Advanced Proteomics Techniques and Applications ; Epigenetics and DNA Methylation ; RNA Research and Splicing
Authors: Layal Zaarour | Matthew P. Padula | Roland A.H. van Oorschot | Dennis McNevin
Source: Forensic Science International Genetics (article, 2024-10-28)
Field: Chemistry — Spectroscopy

Mass spectrometry-based proteomics for source-level attribution after DNA extraction Biological traces recovered from crime scenes serve as vital evidence in forensic investigations. While DNA evidence is frequently used to address the sub-source level of the hierarchy of propositions, the biological source of the DNA can be highly probative at the source level. Current body fluid detection methods pose certain limitations, such as reports of false positive results from some of the presumptive and/or confirmatory tests in current use. These tests are also individual tests for the detection of one body fluid, meaning that if the sample is suspected to be a mixture of multiple body fluids, then different tests would need to be conducted to confirm the body fluid(s) present, which may exhaust small amounts of available biological trace. Proteomics applications for the identification of body fluids have been previously explored, and potential biomarkers indicative of body fluids discovered from liquid-chromatography tandem mass spectrometry (LC-MS/MS) methods have been reported. This work focuses on developing a mass spectrometry-based proteomics approach for the identification of body fluids by targeting discriminating peptide biomarkers from the non-DNA component left over after DNA extraction of samples. The non-DNA component is typically a waste product but with unappreciated evidential value. Our methodology for the purification of proteins from the post-DNA extraction waste includes an acetone precipitation and single-pot solid-phase-enhanced sample preparation (SP3) technique, microwave-assisted trypsin digestion, and LC-MS/MS analysis of the resultant peptides. Preliminary results from this proof-of-concept study include a list of potentially discriminating proteins and peptides for blood, saliva, and semen developed from the analysis of post-DNA extraction waste. Our method allows for multiple analytes to be targeted simultaneously from a DNA profiling waste stream and we anticipate that it could eventually be incorporated into standard forensic laboratory workflows. Mass spectrometry ; Proteomics ; Extraction (chemistry) ; Attribution ; DNA ; DNA extraction ; Chromatography ; Computational biology ; Computer science ; Chemistry ; Polymerase chain reaction ; Biology ; Gene ; Biochemistry ; Psychology Mass Spectrometry Techniques and Applications ; Molecular Biology Techniques and Applications ; Advanced Proteomics Techniques and Applications
Authors: Xiaoyu Xu | Yuzheng Fang | Qirui Wang | Shuo Zhai | Wanshan Liu | Wanwan Liu | Ruimin Wang | Qiuqiong Deng | Juxiang Zhang | Jingli Gu | Yida Huang | Dingyitai Liang | Shouzhi Yang | Yonghui Chen | Jin Zhang | Wei Xue | Junhua Zheng | Yuning Wang | Kun Qian | Wei Zhai
Source: Advanced Science (article, 2024-07-08)
Field: Chemistry — Spectroscopy

Serum and Urine Metabolic Fingerprints Characterize Renal Cell Carcinoma for Classification, Early Diagnosis, and Prognosis Renal cell carcinoma (RCC) is a substantial pathology of the urinary system with a growing prevalence rate. However, current clinical methods have limitations for managing RCC due to the heterogeneity manifestations of the disease. Metabolic analyses are regarded as a preferred noninvasive approach in clinics, which can substantially benefit the characterization of RCC. This study constructs a nanoparticle-enhanced laser desorption ionization mass spectrometry (NELDI MS) to analyze metabolic fingerprints of renal tumors (n = 456) and healthy controls (n = 200). The classification models yielded the areas under curves (AUC) of 0.938 (95% confidence interval (CI), 0.884-0.967) for distinguishing renal tumors from healthy controls, 0.850 for differentiating malignant from benign tumors (95% CI, 0.821-0.915), and 0.925-0.932 for classifying subtypes of RCC (95% CI, 0.821-0.915). For the early stage of RCC subtypes, the averaged diagnostic sensitivity of 90.5% and specificity of 91.3% in the test set is achieved. Metabolic biomarkers are identified as the potential indicator for subtype diagnosis (p < 0.05). To validate the prognostic performance, a predictive model for RCC participants and achieve the prediction of disease (p = 0.003) is constructed. The study provides a promising prospect for applying metabolic analytical tools for RCC characterization. Renal cell carcinoma ; Medicine ; Stage (stratigraphy) ; Internal medicine ; Confidence interval ; Urine ; Oncology ; Clear cell renal cell carcinoma ; Urology ; Biology Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Hicham Lberni | Benjamin Ducharne | Hélène Petitpré | Jean-François Mogniotte | Yves Armand Tene Deffo | Fan Zhang | Christophe Gallais
Source: NDT & E International (article, 2024-10-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Low-frequency magnetic incremental permeability for the non-destructive evaluation of hardness profile after carburization treatment with large case hardening depth Hardening (computing) ; Materials science ; Case hardening ; Permeability (electromagnetism) ; Nondestructive testing ; Hardness ; Composite material ; Metallurgy ; Forensic engineering ; Engineering ; Physics Magnetic Properties and Applications ; Non-Destructive Testing Techniques ; Microstructure and Mechanical Properties of Steels
Authors: Zeb Akhtar | Sophia Barhdadi | Kris De Braekeleer | Cédric Delporte | Erwin Adams | Eric Deconinck
Source: Chemosensors (article, 2024-01-05)
Field: Chemistry — Analytical Chemistry

Spectroscopy and Chemometrics for Conformity Analysis of e-Liquids: Illegal Additive Detection and Nicotine Characterization Vaping electronic cigarettes (e-cigarettes) has become a popular alternative to smoking tobacco. When an e-cigarette is activated, a liquid is vaporized by heating, producing an aerosol that users inhale. While e-cigarettes are marketed as less harmful than traditional cigarettes, there are ongoing concerns about their long-term health effects, including potential lung damage. Therefore, it is essential to closely monitor and study the composition of e-liquids. E-liquids typically consist of propylene glycol, glycerin, flavorings and nicotine, though there have been reports of non-compliant nicotine concentrations and the presence of illegal additives. This study explored spectroscopic techniques to examine the conformity of nicotine labeling and detect the presence of the not-allowed additives: the caffeine, taurine, vitamin E and cannabidiol (CBD) in e-liquids. A total of 236 e-liquid samples were carefully selected for analysis. Chemometric analysis was applied to the collected data, which included mid-infrared (MIR) and near-infrared (NIR) spectra. Supervised modeling approaches such as partial least squares-discriminant analysis (PLS-DA) and soft independent modeling of class analogy (SIMCA) were employed to classify the samples, based on the presence of nicotine and the targeted additives. This study demonstrates the efficacy of MIR and NIR spectroscopic techniques in conjunction with chemometric methods (SIMCA and PLS-DA) for detecting specific molecules in e-liquids. MIR with autoscaling data preprocessing and PLS-DA achieved 100% classification rates for CBD and vitamin E, while NIR with the same approach achieved 100% for CBD and taurine. Overall, MIR combined with PLS-DA yielded the best classification across all targeted molecules, suggesting its preference as a singular technique. Chemometrics ; Nicotine ; Chemistry ; Chromatography ; Partial least squares regression ; Psychology ; Computer science ; Machine learning Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Qixuan Xiang | Jingyi Wang | Kan Tao | Huang Hu | Yaping Zhao | Jia Jin-ping | Huijun Tan | Huailong Chang
Source: Molecules (article, 2024-08-02)
Field: Chemistry — Organic Chemistry

Optimization of Phenolic-Enriched Extracts from Olive Leaves via Ball Milling-Assisted Extraction Using Response Surface Methodology This study aims to extract phenolic-enriched compounds, specifically oleuropein, luteoloside, and hydroxytyrosol, from olive leaves using ball milling-assisted extraction (BMAE). Response surface methodology (RSM) and the Box-Behnken design (BBD) were used to evaluate the effects of the temperature, solvent-to-solid ratio, and milling speed on extraction recovery. The contents of the extract were determined by ultra-high-performance liquid chromatography-mass spectrometry (UPLC-MS) and converted to recoveries to evaluate the extraction efficiency. The optimal extraction conditions for oleuropein, luteoloside, and hydroxytyrosol were identified. Oleuropein had a recovery of 79.0% ± 0.9% at a temperature of 56.4 °C, a solvent-to-solid ratio of 39.1 mL/g, and a milling speed of 429 rpm. Luteoloside's recovery was 74.6% ± 1.2% at 58.4 °C, 31.3 mL/g, and 328 rpm. Hydroxytyrosol achieved 43.1% ± 1.3% recovery at 51.5 °C, 32.7 mL/g, and 317 rpm. The reason for the high recoveries might be that high energy ball milling could reduce the sample size further, breaking down the cell walls of olive leaves, to enhance the mass transfer of these components from the cell to solvent. BMAE is displayed to be an efficient approach to extracting oleuropein, luteoloside, and hydroxytyrosol from olive leaves, which is easy to extend to industrial production. Hydroxytyrosol ; Oleuropein ; Chromatography ; Response surface methodology ; Extraction (chemistry) ; Chemistry ; Olive leaf ; Solvent ; Repeatability ; Ball mill ; High-performance liquid chromatography ; Box–Behnken design ; Polyphenol ; Food science ; Materials science ; Olive oil ; Organic chemistry ; Antioxidant ; Metallurgy Edible Oils Quality and Analysis ; Essential Oils and Antimicrobial Activity ; Spectroscopy and Chemometric Analyses
Authors: Joshua Klein | Henry Lam | Tytus D. Mak | Wout Bittremieux | Yasset Pérez‐Riverol | Ralf Gabriels | Jim Shofstahl | Helge Hecht | Pierre‐Alain Binz | Shin Kawano | Tim Van Den Bossche | Jeremy Carver | Benjamin A. Neely | Luis Mendoza | Tomi Suomi | Tine Claeys | Thomas Payne | Douwe Schulte | Zhi Sun | Nils Hoffmann | Yunping Zhu | Steffen Neumann | Andrew R. Jones | Nuno Bandeira | Juan Antonio Vizcaíno | Eric W. Deutsch
Source: Analytical Chemistry (article, 2024-11-08)
Field: Chemistry — Spectroscopy

The Proteomics Standards Initiative Standardized Formats for Spectral Libraries and Fragment Ion Peak Annotations: mzSpecLib and mzPAF Mass spectral libraries are collections of reference spectra, usually associated with specific analytes from which the spectra were generated, that are used for further downstream analysis of new spectra. There are many different formats used for encoding spectral libraries, but none have undergone a standardization process to ensure broad applicability to many applications. As part of the Human Proteome Organization Proteomics Standards Initiative (PSI), we have developed a standardized format for encoding spectral libraries, called mzSpecLib (https://psidev.info/mzSpecLib). It is primarily a data model that flexibly encodes metadata about the library entries using the extensible PSI-MS controlled vocabulary and can be encoded in and converted between different serialization formats. We have also developed a standardized data model and serialization for fragment ion peak annotations, called mzPAF (https://psidev.info/mzPAF). It is defined as a separate standard, since it may be used for other applications besides spectral libraries. The mzSpecLib and mzPAF standards are compatible with existing PSI standards such as ProForma 2.0 and the Universal Spectrum Identifier. The mzSpecLib and mzPAF standards have been primarily defined for peptides in proteomics applications with basic small molecule support. They could be extended in the future to other fields that need to encode spectral libraries for nonpeptidic analytes. Standardization ; Identifier ; Serialization ; Chemistry ; Proteogenomics ; Metadata ; Human proteome project ; Computer science ; Fragment (logic) ; Vocabulary ; Computational biology ; Information retrieval ; Proteomics ; World Wide Web ; Programming language ; Genome ; Genomics ; Operating system Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Juwon Samuel Afolayan | Adam Mark Varney | Jonathan C. Thomas | Samantha McLean | Carole C. Perry
Source: Colloids and Surfaces B Biointerfaces (article, 2024-09-29)
Field: Materials Science — Materials Chemistry

A rapid microwave approach for ‘one-pot’ synthesis of antibiotic conjugated silver nanoparticles with antimicrobial activity against multi-drug resistant bacterial pathogens Antimicrobial ; Antibiotics ; Conjugated system ; Drug ; Antimicrobial drug ; Chemistry ; Nanotechnology ; Microbiology ; Medicine ; Materials science ; Pharmacology ; Biology ; Organic chemistry ; Polymer Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis