jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Weiya Shi | Yitao Liang
Source: Journal of life sciences and agriculture. (review, 2024-09-01)
Field: Chemistry — Analytical Chemistry

Detection Methods for Wheat Freshness: A Review The quality of post-harvest wheat inherently declines over time during storage, posing significant challenges in its preservation. Accurately and promptly identifying the wheat freshness is not merely a complex scientific endeavor requiring urgent attention; it is also a pragmatic necessity tied to ensuring the safety of grain storage operations. This article offers a comprehensive overview of the currently prevalent research detection methodologies for wheat freshness, meticulously summarizing the fundamental detection principles and preliminary research findings associated with each approach. Furthermore, it engages in a rigorous analysis and discussion of these methods, culminating in insightful thoughts and recommendations for future research endeavors in this technological domain. The article aims to furnish grain industry professionals and researchers with novel, enlightening, and invaluable references to guide their explorations in related fields. Food science ; Computer science ; Chemistry Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; GABA and Rice Research
Authors: Faiçal Sbai El Otmani | Aimen El Orche | Mouad Mouhsin | Meriem Kasbaji | Ayoub Ait Oumghar | Mohamed Mbarki | Mustapha Oubenali
Source: METHODS AND OBJECTS OF CHEMICAL ANALYSIS (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Determination of the Geographical Origins of Olive Mill Wastewater: FTMIR Spectroscopy and Chemometric Algorithms for Accurate Classification The present research studies the geographical classification of olive mill wastewater (OMWW) samples using FT-MIR spectroscopy and chemometric recognition algorithms. The study focuses on samples collected from two regions in Morocco: BeniMellal-Khenifra and Fes-Meknes. Principal Component Analysis (PCA) has been applied to the spectral data, revealing distinct clustering of OMWW samples based on their geographical origin. Additionally, Partial Least Squares Discriminant Analysis (PLS-DA) has been employed to develop a classification model for accurate sample categorization. The PLS-DA model presented high sensitivity and specificity, achieving perfect classification rates during the calibration phase. Validation results show the model's capability to accurately identify the majority of samples, with a minor misclassification. These results confirm the potential of FTMIR spectroscopy and chemometric recognition algorithms for authentication, and traceability in the olive oil industry. Further research can explore the extension of this methodology to other regions and agricultural by-products, incorporating advanced machine learning algorithms for enhanced classification accuracy. Overall, the present study contributes to enhance environmental waste management research by addressing OMWW disposal concerns and promoting sustainable practices on the valuation possibilities. Mill ; Algorithm ; Wastewater ; Environmental science ; Computer science ; Mathematics ; Artificial intelligence ; Geography ; Archaeology ; Environmental engineering Edible Oils Quality and Analysis ; Spectroscopy and Chemometric Analyses ; Isotope Analysis in Ecology
Authors: Ratko Ivković
Source: Defence Science Journal (article, 2024-08-29)
Field: Chemistry — Analytical Chemistry

Optimized Mosaic Method for Accurate Measurement of Soot Concentration Indirect Method Global air pollution poses health risks. Soot is a major contributor to warming and pollution. Measuring soot is key to mitigating emissions. This study proposes an empirical method using markers to indirectly gauge soot levels. The Mosaic method was tested against conventional techniques with over 50 samples. This method utilizes markers to collect impurities in the air, employing the µ/m³, m(g), and the newly devised Mosaic method. All results underwent standard statistical processing, enabling a comparison between the new method (Mosaic) and conventional techniques used. Soot ; Mosaic ; Environmental science ; Materials science ; Biological system ; Chemistry ; Geography ; Biology ; Combustion Spectroscopy and Chemometric Analyses
Authors: Jongwook Kwak | Sooah Kyung | Hyokyeong Kim | Jinyong Lee | Jiwoong Kim
Source: Ceramist (article, 2024-03-31)
Field: Materials Science — Ceramics and Composites

Ceramic Material Properties in High-Temperature Environments: Recent Trends in Finite Element Analysis Research The finite element method is commonly utilized for high-temperature ceramics, such as cutting tools, thermal/environmental barrier coatings, and aerospace applications. Cutting performance is influenced by both internal and external factors, including heat transfer, and cutting speed. Friction coefficients and heat transfer issues reveal limitations on cutting tool efficiency, requiring accurate modeling and validation. Although oxide formation and crack failure for barrier coatings are discussed, ceramic materials and geometry must be studied. Extensive research on the nucleation and propagation of micro-crack is needed for next-generation spacecraft component applications by validating the established model based on experimental observation. Modeling and verification research improves ceramic reliability under more stress conditions. Ceramic ; Finite element method ; Materials science ; Composite material ; Engineering ; Structural engineering Advanced ceramic materials synthesis ; Advanced materials and composites ; Intermetallics and Advanced Alloy Properties
Authors: Benjamin Russell Lewis | Muhammad Ramiz Uddin | Katie M. Kuo | Laila M. N. Shah | Nicola J. Harris | Paula J. Booth | Dietmar Hammerschmid | James C. Gumbart | Helen I. Zgurskaya | Eamonn Reading
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-06-10)
Field: Materials Science — Materials Chemistry

Mg <sup>2+</sup> -dependent mechanism of environmental versatility in a multidrug efflux pump Tripartite resistance nodulation and cell division multidrug efflux pumps span the periplasm and are a major driver of multidrug resistance among Gram-negative bacteria. The periplasm provides a distinct environment between the inner and outer membranes of Gram-negative bacteria. Cations, such as Mg<sup>2+</sup>, become concentrated within the periplasm and, in contrast to the cytoplasm, its pH is sensitive to conditions outside the cell. Here, we reveal an interplay between Mg<sup>2+</sup> and pH in modulating the dynamics of the periplasmic adaptor protein, AcrA, and its function within the prototypical AcrAB-TolC multidrug efflux pump from <i>Escherichia coli</i>. In the absence of Mg<sup>2+</sup>, AcrA becomes increasingly plastic within acidic conditions, but when Mg<sup>2+</sup> is bound this is ameliorated, resulting in domain specific organisation in neutral to weakly acidic regimes. We establish a unique histidine residue directs these structural dynamics and is essential for sustaining pump efflux activity across acidic, neutral, and alkaline conditions. Overall, we propose Mg<sup>2+</sup> conserves the structural mobility of AcrA to ensure optimal AcrAB-TolC function within rapid changing environments commonly faced by the periplasm during bacterial infection and colonization. This work highlights that Mg<sup>2+</sup> is an important mechanistic component in this pump class and possibly across other periplasmic lipoproteins. Efflux ; Mechanism (biology) ; Chemistry ; Multiple drug resistance ; Physics ; Biochemistry Hydrogen Storage and Materials ; Water Treatment and Disinfection ; Cavitation Phenomena in Pumps
Authors: Sanela Rankovic | Kenneth D. Carr | Justin Decarreau | Rebecca Skotheim | Ryan D. Kibler | Sebastian Ols | Sangmin Lee | Jung-Ho Chun | Marti R. Tooley | Justas Dauparas | Helen E. Eisenach | Matthias Glögl | Connor Weidle | Andrew J. Borst | David Baker | Neil P. King
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2024-10-22)
Field: Materials Science — Biomaterials

Computational design of bifaceted protein nanomaterials Recent advances in computational methods have led to considerable progress in the design of self-assembling protein nanoparticles. However, nearly all nanoparticles designed to date exhibit strict point group symmetry, with each subunit occupying an identical, symmetrically related environment. This limits the structural diversity that can be achieved and precludes anisotropic functionalization. Here, we describe a general computational strategy for designing multi-component bifaceted protein nanomaterials with two distinctly addressable sides. The method centers on docking pseudosymmetric heterooligomeric building blocks in architectures with dihedral symmetry and designing an asymmetric protein-protein interface between them. We used this approach to obtain an initial 30-subunit assembly with pseudo-D5 symmetry, and then generated an additional 15 variants in which we controllably altered the size and morphology of the bifaceted nanoparticles by designing <i>de novo</i> extensions to one of the subunits. Functionalization of the two distinct faces of the nanoparticles with <i>de novo</i> protein minibinders enabled specific colocalization of two populations of polystyrene microparticles coated with target protein receptors. The ability to accurately design anisotropic protein nanomaterials with precisely tunable structures and functions could be broadly useful in applications that require colocalizing two or more distinct target moieties. Nanomaterials ; Computer science ; Nanotechnology ; Materials science Diatoms and Algae Research
Authors: Lafta .Awad Atshan | Hani .Ahmad Ibrahim | Khalid J. Al-Hussainawy | Kawakib Awadh Atshan
Source: Arab Journal Of Plant Protection (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging for Determining Reflection Variables in Chilli Leaves Infested with Green Peach Aphid Atshan, L.A., H.A. Ibrahim, K.J. Abdulrazzaq and K.A. Atshan. 2024. Hyperspectral Imaging for Determining Reflection Variables in Chilli Leaves Infested with Green Peach Aphid. Arab Journal of Plant Protection, 42(3): 299-305. https://doi.org/10.22268/AJPP-001256 Aphid infestations cause a physiological response detectable by a remote leaf reflectance sensor. Changes in the spectral signature of specific wave bands, measured with hyperspectral imagery (HI), may also relate to the absence, presence and/or level of infestation of aphids. Aphids cause significant damage to crops and yields in the field as well as in greenhouses. Green peach aphid, Myzus persicae (Sulzer) destroy chloroplast cells; this damage can be spectrally detected in the reflectance of the visible and near-infrared (NIR) regions. The spectral curve showed that the aphid-infested chili leaves reflectance in the NIR, decreased in time with the increase of aphid population. Although the aphid’s activity occurred on the leaves underside, their damage can be spectrally detected by reflection data from the upper side. Early aphid damage was identified in limited areas of chili leaf and this damage showed to be the only harm inflicted on the plant, also proven by the HI data obtained. Surface reflectance (%) from un-infested chili was lower in the visible and higher in the NIR light 90A spectrum when compared with aphids-infested chili. The overall classification accuracies of 89% for damage detection were achieved. These results indicated that HI can be effectively used to accurately detect and quantify aphid infestation in chili for site-specific aphid management. It can be potentially applied for limited areas as well as fields as an early detection tool for aphid management. This study aimed to spectrally explore the ability to assess the level of aphids damage in a limited area grown with the chili crop. Keywords: Hyperspectral imagery, aphids, chilli pepper, near-infrared Hyperspectral imaging ; Biology ; Aphid ; Horticulture ; Reflection (computer programming) ; Botany ; Remote sensing ; Geography ; Computer science Spectroscopy and Chemometric Analyses ; Date Palm Research Studies ; Banana Cultivation and Research
Authors: P. Papanikolaou | Eirini Maria Kanakaki | Stefanos Lempesis | Vassilis Gaganis
Source: Energies (article, 2024-07-05)
Field: Chemistry — Analytical Chemistry

Mass Balance-Based Quality Control of PVT Results of Reservoir Oil DL Studies Fluid properties live at the heart of hydrocarbon reservoir engineering as it is related to the behavior of fluids under reservoir pressure depletion. To obtain their values, PVT experimental work needs to be performed. Although the experimental workflow is strictly defined, the accuracy of the measurements often suffers from significant errors which in turn affect severely all the following engineering calculations as well as the following equation of state (EoS) tuning step. In this work, a systematic methodology is developed to apply quality control (QC) on the PVT values reported in a typical lab report. Firstly, the equations expressing mass balance are developed to calculate the missing closing data, such as the residual oil density and the composition of oil collected at each stage of the depletion study. Subsequently, computational tools are developed to evaluate the physical soundness of the received results and provide insight as to whether the quality of the experimental data is sufficient. To demonstrate the proposed workflow, it is applied to a selection of representative reservoir fluids of varying volatility. We demonstrate that depending on the reservoir fluid properties, calculations may yield highly unrealistic results, which engineers should avoid using unless corrected. Specifically, differential liberation (DL) test properties reported for low-volatility oils are generally reliable. However, for high-volatility oils, particularly during the final depletion stages, the test outcomes often become unrealistic. Finally, instructions to fluid and reservoir engineers on how to handle those issues and protect the reliability of their calculations are provided. Quality (philosophy) ; Petroleum engineering ; Environmental science ; Balance (ability) ; Control (management) ; Geology ; Computer science ; Biology ; Physics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Q. Li | Lei Liu | Y. Ye | Jingshu Lv | Hao Cao | Xing Sheng
Source: Acta Physica Polonica A (article, 2024-04-01)
Field: Materials Science — Materials Chemistry

Phase Structures and Electromechanical Properties of Differently Oriented Epitaxial K<sub>0.5</sub>Na<sub>0.5</sub>NbO<sub>3</sub> Thin Films An evolved nonlinear thermodynamic theory is used to investigate the phase structures and electromechanical properties of differently oriented K0.5Na0.5NbO3 thin films. It is revealed that notable distinctions in the phase structure of K0.5Na0.5NbO3 thin films, with decreasing symmetry observed in the order of (111), (001), and (110) orientations, and these microphase structural variances translate into distinct electromechanical properties. Moreover, it is observed that the oriented K0.5Na0.5NbO3 thin films exhibit commendable out-of-plane dielectric and piezoelectric properties around the specific phase boundaries, such as Maac–Oaa and Tec–PE phase boundaries for (001) oriented films, Maac–Oaa and Tec–PE phase boundaries for (110) oriented films, Raaa–PE phase boundary for (111) oriented films. Specifically, near room temperature, the (001) and (110) oriented K0.5Na0.5NbO3 thin films outperform (111) oriented K0.5Na0.5NbO3 thin films in terms of dielectric properties, featuring a dielectric constant exceeding 2500. Furthermore, (001) oriented K0.5Na0.5NbO3 thin films exhibit superior out-of-plane piezoelectric properties compared to other orientations, with a remarkable piezoelectric coefficient d33 exceeding 1000 pm/V. These results underscore the significant impact of strain and temperature regulation on electromechanical properties. Meanwhile, by strategically adjusting these parameters, it becomes feasible to fabricate high-properties piezoelectric devices. Natural bond orbital ; Epitaxy ; Materials science ; Thin film ; Nanotechnology ; Chemistry ; Density functional theory ; Layer (electronics) ; Computational chemistry Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Microwave Dielectric Ceramics Synthesis
Authors: Jerry Yao-Chieh Hu | Maojiang Su | En-Jui Kuo | Zhao Song | Han Liu
Source: arXiv (Cornell University) (preprint, 2024-06-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Computational Limits of Low-Rank Adaptation (LoRA) Fine-Tuning for Transformer Models We study the computational limits of Low-Rank Adaptation (LoRA) for finetuning transformer-based models using fine-grained complexity theory. Our key observation is that the existence of low-rank decompositions within the gradient computation of LoRA adaptation leads to possible algorithmic speedup. This allows us to (i) identify a phase transition behavior of efficiency assuming the Strong Exponential Time Hypothesis (SETH), and (ii) prove the existence of almost linear algorithms by controlling the LoRA update computation term by term. For the former, we identify a sharp transition in the efficiency of all possible rank-$r$ LoRA update algorithms for transformers, based on specific norms resulting from the multiplications of the input sequence $X$, pretrained weights ${W^\star}$, and adapter matrices $αB A/r$. Specifically, we derive a shared upper bound threshold for such norms, and show that efficient (sub-quadratic) approximation algorithms of LoRA exist only below this threshold. For the latter, we prove the existence of almost linear approximation algorithms for LoRA adaptation by utilizing the hierarchical low-rank structures of LoRA gradients and approximating the gradients with a series of chained low-rank approximations. To showcase our theory, we consider two practical scenarios: partial (e.g., only $W_V$ and $W_Q$) and full adaptations (e.g., $W_Q$, $W_V$, and $W_K$) of weights in attention heads. Transformer ; Computer science ; Econometrics ; Mathematics ; Electrical engineering ; Engineering ; Voltage Magnetic Properties and Applications ; Energy Load and Power Forecasting ; Image and Signal Denoising Methods
Authors: Tolga Akcan
Source: Molecules (article, 2024-02-29)
Field: Chemistry — Organic Chemistry

Investigating the Quality and Purity Profiles of Olive Oils from Diverse Regions in Selçuk, İzmir The Selçuk district of Izmir is one of the most essential regions in terms of olive oil production. In this study, 60 olive oil samples were obtained from five different locations (ES: Eski Şirince Yolu, KK: Kınalı Köprü, AU: Abu Hayat Üst, AA: Abu Hayat Alt, and DB: Değirmen Boğazı) in the Selçuk region of Izmir during two (2019-2020 and 2020-2021) consecutive cropping seasons. Quality indices (free acidity, peroxide value, p-Anisidine value, TOTOX, and spectral absorption at 232 and 270 nm) and the fatty acid, phenolic, and sterol profiles of the samples were determined to analyze the changes in the composition of Selcuk olive oils according to their growing areas. When the quality criteria were analyzed, it was observed that KK had the lowest FFA (0.11% oleic acid, PV (6.66 meq O<sub>2</sub>/kg), p-ANV (11.95 mmol/kg), TOTOX (25.28), and K232 (1.99) values and K270 had the highest value. During the assessment of phenolic profiles, the ES group exhibited the highest concentration of the phenolic compound p-HPEA-EDA (oleocanthal), with a content of 93.58 mg/kg, equivalent to tyrosol. Upon analyzing the fatty acid and sterol composition, it was noted that AU displayed the highest concentration of oleic acid (71.98%) and β-sitosterol (87.65%). PCA analysis illustrated the distinct separation of the samples, revealing significant variations in both sterol and fatty acid methyl ester distributions among oils from different regions. Consequently, it was determined that VOOs originating from the Selçuk region exhibit distinct characteristics based on their geographical locations. Hence, this study holds great promise for the region to realize geographically labeled VOOs. Tyrosol ; Oleic acid ; Sterol ; Olive oil ; Chemistry ; Food science ; Fatty acid ; Peroxide value ; Composition (language) ; Organic chemistry ; Biochemistry ; Cholesterol Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Essential Oils and Antimicrobial Activity
Authors: Universiti Teknologi MARA Shah Alam | Anis Hazirah ‘Izzati Hasnu Al-Hadi | Noor Aida Syakira Ahmad Sabri | Nurlaila Ismail | Zakiah Mohd Yusoff | Ali Abd Almisreb | Saıful Nizam Tajuddin | Universiti Malaysia Pahang Al-Sultan Abdullah | Mohd Nasir Taib
Source: International Journal of Integrated Engineering (article, 2024-11-27)
Field: Chemistry — Organic Chemistry

Precise Classification of Five Grades Aquilaria Malaccensis Essential Oil: Multiclass Support Vector Machine Utilizing Pattern Graphical Representation on a Two-dimensional Graph A member of the Thymelaeaceae family, Aquilaria Malaccensis is a wellknown tree species recognized for its aromatic resinous wood.In Indonesia and Malaysia, the tree is known by local names such "gaharu" and "karas".Its resinous wood is highly valued for its distinct scent and is commonly used in cultural, religious, and economic settings.The absence of a uniform grading system weakens market stability for agarwood essential oil.Creating a standardized grading system is vital to tackle these problems and maintain the stability the industry.This study aims to demonstrate the effectiveness of Multiclass Support Vector Machine (MSVM) strategies in evaluating agarwood essential oil.The MSVM is recognized as a highly successful classification tool.The MSVM was built using a Radial Basis Function (RBF) as the kernel function in MATLAB2021b.There are 660 data samples for each of the 11 chemical elements in the dataset.The agarwood essential oil is classified into a total of five grades.The research presented in this study demonstrates that the actual and predicted data for five grades do not differ in 5x5 confusion matrix, with the pattern graphical representation being dispersed according to its quality classification.The model attained 100% accuracy, sensitivity, specificity, and precision, as evidenced by a 5x5 confusion matrix in which actual and predicted data are aligned perfectly.The results validate that the MSVM model can consistently categorize the agarwood essential oil quality grades, hence establishing a reliable foundation for grading assessment in the industry. Support vector machine ; Multiclass classification ; Mathematics ; Graph ; Artificial intelligence ; Graphical model ; Pattern recognition (psychology) ; Computer science ; Machine learning ; Combinatorics Wood and Agarwood Research ; Identification and Quantification in Food ; Image Retrieval and Classification Techniques