jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andreas Abildskov Thomsen | Ole N. Jensen
Source: bioRxiv (Cold Spring Harbor Laboratory) (article, 2026-02-02)
Field: Chemistry — Spectroscopy

Batch correction for large-scale mass spectrometry imaging experiments Summary We assess batch correction methods for MALDI mass spectrometry imaging experiments. ComBAT reduced batch-related technical variance, maintained biological variation, and improved the overall score by 19.4%. Availability and implementation Methods are available in R. comBAT is used through the “sva” package while Harmony, CCA, FastMNN are available in the “Seurat” package https://github.com/satijalab/seurat . scVI, scANVI are Scanorama are available in the Python programming language and through github: https://github.com/scverse/scvi-tools . Mass spectrometry ; Python (programming language) ; Mass spectrometry imaging ; Batch processing ; Gamma ray spectrometry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Ion-surface interactions and analysis
Authors: Devansh Vimal | Garrett Parzych | Olivia M. Smith | Devendra Parkar | Holly Bergen | Joshua J. Daymude | Cole Mathis
Source: The Journal of Open Source Software (article, 2026-01-06)
Field: Chemistry — Organic Chemistry

assembly-theory: Open, Reproducible Calculation of Assembly Indices We present assembly-theory, an open-source, high-performance library for computing assembly indices of covalently bonded molecular structures.This is a key complexity measure of assembly theory, a recent theoretical framework quantifying evolutionary selection across chemical, biological, and engineered systems.assembly-theory is designed for researchers and practitioners alike, providing (i) extensible, high-performance Rust implementations of assembly index calculation algorithms, (ii) comprehensive tests and benchmarks against which current and future algorithmic improvements can be evaluated, and (iii) Python bindings to support integration with existing computational pipelines. R package ; Automated method Chemistry and Stereochemistry Studies ; Manufacturing Process and Optimization ; Modular Robots and Swarm Intelligence
Authors: AYUSHI PRADHAN | Gurudutta Pattnaik | CH. NIRANJAN PATRA | Dibyalochan Mohanty | Gnyana Ranjan Parida | Mani Sharma
Source: International Journal of Applied Pharmaceutics (article, 2026-02-16)
Field: Materials Science — Biomaterials

DESIGN, OPTIMIZATION AND IN SILICO STUDIES OF FOLIC ACID-CONJUGATED DOCETAXEL-LOADED LIPOSOMES FOR TARGETED DELIVERY TO A549 LUNG ADENOCARCINOMA CELLS Objective: This study aimed to develop and optimize a folic acid conjugated liposomal formulation of docetaxel (FA-Opt-DTXL) for enhanced delivery and cytotoxic efficacy against folate receptor–overexpressing A549 lung adenocarcinoma cells. Methods: A Box–Behnken design (BBD) coupled with response surface methodology was employed to optimize critical formulation parametersoya lecithin quantity, cholesterol content, and sonication timeaffecting liposomal characteristics. The optimized docetaxel-loaded liposomes (Opt-DTXL) were characterized for particle size, entrapment efficiency, and zeta potential. FA–PEG–Cholesterol conjugate was synthesized via NHS-activated ester coupling and incorporated into preformed liposomes using the post-insertion method to yield FA-Opt-DTXL. Morphological analysis was performed using TEM, and cytotoxicity was assessed via IC₅₀ determination and fluorescence-basedapoptosisassays. Results: The optimized Opt-DTXL formulation exhibited a particle size of 239.60 nm, entrapment efficiency of 84.03%, and zeta potential of –22.85 mV, closely matching predicted values. TEM imaging confirmed spherical, well-defined vesicles. Compared to Pure-DXT and Opt-DTXL, FA-Opt-DTXL demonstrated superior cytotoxicity, with an IC₅₀ of 16.67 µg/mL. Apoptotic assays revealed dominant red fluorescence and chromatin fragmentation in FA-Opt-DTXL–treated cells, indicating enhanced receptor-mediated uptake and intracellular drug accumulation.The integration of statistical optimization and Network pharmacology and folate-targeted surface modification yielded a potent nanocarrier system with improved cytotoxicity against A549 lung adenocarcinoma cells. Conclusion: FA-Opt-DTXL represents a promising platform for site-specific docetaxel delivery in folate receptor–positive malignancies, offering translational potential for targeted cancer therapy, also supported by network pharmacology and molecular docking studies. Cytotoxicity ; Nanocarriers ; Liposome ; Zeta potential ; A549 cell ; Sonication ; In silico ; Drug delivery ; Docetaxel Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Cancer, Lipids, and Metabolism
Authors: Yi Yang | Sai Xu | Xin Liang | Huazhong N A Lu | Penghao Wu
Source: Agriculture (article, 2026-01-23)
Field: Chemistry — Analytical Chemistry

Development of a Gravity-Driven Vis/NIR Spectroscopy Device for Detection and Grading of Soluble Solids Content in Oranges To address the limitations of conventional conveyor-based systems in online detection and grading of orange soluble solids content (SSC), this study developed a novel gravity-driven detection device. Traditional systems are constrained by carrier-induced optical interference, complex mechanical structures, and large spatial requirements, limiting their application in small- and medium-sized enterprises. By introducing a gravity-driven paradigm, this research eliminates the need for fruit carriers and enables vertical spectral acquisition during gravitational descent, effectively overcoming carrier interference and spatial constraints. The integrated system comprises a synchronous-release feeding mechanism, a Vis/NIR detection module, and an intelligent grading unit. Through systematic optimization of disk rotation speed, integration time, and spot size, stable and efficient spectral acquisition was achieved, resulting in a throughput of one fruit per second. The optimized PLSR model, utilizing SG-SNV preprocessing and CARS feature selection, demonstrated excellent predictive performance, with an Rp2 of 0.8746 and an RMSEP of 0.3001 °Brix. External validation confirmed 96.6% prediction accuracy within a ±1.0 °Brix error range and an overall grading accuracy of 86.6%. This system offers a compact, cost-effective, and high-performance solution for real-time fruit quality inspection, with potential applications to various spherical fruits. Preprocessor ; Grading (engineering) ; Dynamic range ; Limiting ; Spectroscopy ; Orange (colour) ; Orange juice Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture
Authors: Fatima Garba Yusuf | Adamu Abubakar Rasheed | Amir Bako Ibrahim | Solomon Ogunleye
Source: Discover Environment (article, 2026-01-29)
Field: Materials Science — Biomaterials

Energy and resource recovery from tannery wastewater for sustainable leather production The tanning industry, while economically significant, generates substantial volumes of complex wastewater containing organic matter, salts, sulfides, dyes, and heavy metals, particularly chromium. Conventional treatment approaches, primarily designed as end-of-pipe solutions, face increasing challenges due to their limited capacity to address environmental, energy, and sustainability concerns. In recent years, resource recovery and energy generation from tannery waste streams have emerged as promising strategies aligned with circular economy principles. Previous reviews have cataloged treatment options but often lack a critical, comparative analysis of the techno-economic viability of integrated energy and resource recovery pathways. This review evaluates the performance and economic feasibility of anaerobic and electrochemical systems for energy recovery, alongside advanced separation processes for reclaiming chromium, proteins, and water. Quantitative data on biogas yields, energy recovery efficiencies, and resource reclamation pathways are presented. Global case studies are analyzed to highlight opportunities and barriers. The paper concludes that integrated systems for pollution control and resource valorization represent a transformative approach to sustainable leather production. Resource recovery ; Energy recovery ; Resource (disambiguation) ; Sustainability ; Production (economics) ; Biogas ; Biogas production ; Wastewater ; Sustainable development Collagen: Extraction and Characterization ; Anaerobic Digestion and Biogas Production ; Metal Extraction and Bioleaching
Authors: Agnieszka Konkolewska | Stephen Byrne | Helena Hennessy | Rachel Keirse | Patrick Conaghan | Aonghus Lawlor | Dan Milbourne
Source: Grass and Forage Science (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Harvester‐Mounted <scp>NIRS</scp> as a High‐Throughput Approach for Predicting Forage Nutritive Value ABSTRACT Near‐infrared reflectance spectroscopy (NIRS) is an effective method for quantifying key plant constituents in dried and milled forage samples. However, the labour‐intensive nature of sample preparation for laboratory‐based NIRS limits its application for selection in routine forage breeding. The implementation of higher throughput analysis through in‐field NIRS measurements could enhance the selection process for improved quality attributes in perennial ryegrass. Perennial ryegrass samples were collected from breeding plots under evaluation in 2022 and 2023 and subjected to chemical analysis for dry matter digestibility (DMD) to form a calibration dataset. During plot harvest, samples were scanned using a Zeiss Corona Extreme at 2 nm intervals (950–1690 nm). Various mathematical spectral treatments were evaluated for each calibration, ranked according to the root mean squared error of prediction (RMSE) and the ratio of percent deviation (RPD). This resulted in the development of robust calibrations for DMD using harvester‐mounted NIRS on fresh samples. The most effective calibrations demonstrated moderate precision for DMD with R 2 = 0.76 and an RPD of 2.18. The utilisation of harvester‐mounted NIRS will facilitate the routine collection of forage digestibility data throughout the growing season, without additional labour requirements, thereby supporting the development of novel forage grasses with enhanced digestibility profiles. Forage ; Perennial plant ; Dry matter ; Selection (genetic algorithm) ; Calibration ; Biomass (ecology) Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Soil Geostatistics and Mapping
Authors: P. Saravana Kumar | L. Ranganatha Swamy | J. Balaji | K. Sadashiva | S. Sivaprasad Kumar
Source: Tribology in Industry (article, 2026-03-01)
Field: Materials Science — Polymers and Plastics

Comprehensive Studies on Mechanical Characteristics and Interfacial Behavior of Ramie/Jute and Hybrid Fiber Epoxy Composites In recent years, natural fiber composites have gained popularity as alternatives to synthetic composites because they are lighter, cheaper, eco-friendly, and biodegradable. Despite being sustainable, they still offer good strength and stiffness, making them suitable for various engineering and structural applications. In this research, composites reinforced with ramie, jute, and a combination of both fibers were produced employing the hand lay-up technique. A total of six distinct composite variants were fabricated and subsequently evaluated following ASTM testing standards.The composites were evaluated for density, tensile, flexural, interlaminar shear, impact, hardness and water absorption properties. Results showed that adding pure ramie fibers improved the overall mechanical performance. The hybrid RJRJ composite shows less water absorption and also demonstrated superior in tensile, flexural, ILSS, impact capability, and hardness examined alongside to the single fiber composite variant (SSSS) and other hybrid composites. When reinforced with the RJRJ fiber combination, the epoxy composite’s tensile strength rose by 170%, reaching 45.23 MPa, while its flexural strength increased by 127%, attaining 68.24 MPa.The flexural modulus also rose by 42%, reaching 1.79 GPa. Fracture and debonding behavior from tensile tests were further analyzed using scanning electron microscopy. Overall, the study concludes that RJRJ hybrid composite are promising materials for medium-load structural applications to lessen dependence on depleting non-renewable sources through renewable material alternatives. Flexural strength ; Ultimate tensile strength ; Composite number ; Epoxy ; Absorption of water ; Natural fiber ; Fiber ; Izod impact strength test ; Ramie Natural Fiber Reinforced Composites ; Bamboo properties and applications ; Fiber-reinforced polymer composites
Authors: Sungwoo Park | Yeonghee Jeong | Sohyeon Jang | Cho-Hee Yang | Jun-Sik Chu | Homan Kang | Seung-min Park | Hyejin Lisa Chang | Bong-Hyun Jun
Source: Biosensors (article, 2026-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiplexed Detection of Cancer Biomarker Using a Dual-Mode Colorimetric-SERS Lateral Flow Immunoassay Based on Elongated Rod Ag Nanoshell (ERNS) SERS Tags Early detection of cancer biomarkers in blood is critical for improving patient outcomes; however, conventional immunoassays often rely on complex instrumentation and are not well suited for point-of-care testing or multiplexed analysis. Herein, we present a dual-mode colorimetric-surface-enhanced Raman scattering (SERS) lateral flow immunoassay (LFIA) platform for multiplexed detection of cancer biomarkers, employing elongated rod-shaped silver nanoshells (ERNSs) as SERS nanotags. The ERNS features a rough Ag shell with internally incorporated Raman labeling compounds (RLCs), enabling plasmonic extinction for visual readout and strong SERS signals for quantitative analysis while preserving the external metal surfaces for efficient antibody conjugation. Leveraging these advantages, a multiplex LFIA capable of simultaneously detecting prostate-specific antigen (PSA) and carbohydrate antigen 19-9 (CA19-9) on a single strip was successfully demonstrated. Visual inspection enabled rapid discrimination of samples at or near clinically relevant cut-off levels, while Raman analysis achieved limits of detection of 8.0 × 10<sup>-3</sup> ng/mL for PSA and 5.4 × 10<sup>-2</sup> U/mL for CA19-9, corresponding to approximately 500-fold and 685-fold lower concentrations than their respective clinical thresholds. This ERNS-based colorimetric-SERS LFIA integrates rapid screening and highly sensitive quantification within a single platform and offers a versatile nanoprobe design strategy for multiplex biomarker detection and liquid biopsy-based diagnostic applications, with potential relevance to point-of-care settings. Multiplex ; Nanoshell ; Nanoprobe ; Immunoassay ; Detection limit ; Raman scattering ; Multiplexing ; Cancer biomarkers Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Hoàng Thị Hương Giang
Source: Tạp chí điện tử Khoa học và Công nghệ Giao thông (article, 2026-03-12)
Field: Materials Science — Polymers and Plastics

Đánh giá ảnh hưởng của sợi Polypropylene đến khả năng kháng lún của nhựa đường thông qua mô hình trí tuệ nhân tạo Nghiên cứu này trình bày một phương pháp tiếp cận tiên tiến dựa trên trí tuệ nhân tạo để dự báo hệ số hằn lún (G*/sinδ) của nhựa đường biến tính sợi Polypropylene (PP), một chỉ tiêu quan trọng quyết định khả năng kháng biến dạng dẻo của mặt đường ở nhiệt độ cao. Dựa trên bộ dữ liệu thực nghiệm gồm 132 mẫu thu thập từ các công bố uy tín, thuật toán CatBoost đã được sử dụng và tối ưu hóa thông qua hai chiến lược tìm kiếm siêu tham số là Grid Search và Random Search kết hợp xác thực chéo 5 lần. Kết quả cho thấy mô hình CatBoost tối ưu đạt độ chính xác vượt trội với hệ số xác định R2 đạt 0.9967 và sai số RMSE chỉ 0.5720 trên tập dữ liệu kiểm tra. Phân tích kỹ thuật giải thích độc lập với mô hình đã xác định hệ số hằn lún của nhựa ban đầu và hàm lượng sợi là hai yếu tố có tầm ảnh hưởng lớn nhất đến hiệu suất vật liệu. Ngoài ra, nghiên cứu đã chỉ ra vùng tương tác tối ưu giữa nhiệt độ khuấy (160-180oC) và hàm lượng sợi PP (3-5%) để đạt được cấu trúc mạng lưới gia cường hiệu quả nhất. Nghiên cứu này không chỉ khẳng định năng lực của thuật toán CatBoost trong việc xử lý các mối quan hệ phi tuyến phức tạp của vật liệu hỗn hợp mà còn cung cấp một công cụ dự báo đáng tin cậy, giúp tối ưu hóa quy trình thiết kế và giảm thiểu chi phí thực nghiệm trong công nghệ nhựa đường biến tính. Polypropylene ; Term (time) Natural Fiber Reinforced Composites ; Polymer Science and PVC ; Polymer crystallization and properties
Authors: Jakkapat Seeyangnok | Udomsilp Pinsook | Graeme J Ackland
Source: arXiv (Cornell University) (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

Competition between Charge Density Wave and Superconductivity in a Janus MXene Mo2NF2 Charge-density-wave (CDW) order and superconductivity often compete in low-dimensional materials, yet their interplay in Janus MXenes remains largely unexplored. Here, we present a comprehensive first-principles investigation of the structural, vibrational, and electronic properties of Mo2NF2. Phonon calculations reveal an unstable soft phonon mode at the M point in the high-symmetry structure, signaling a CDW instability. Analysis of phonon linewidths and the real and imaginary parts of the bare electronic susceptibility demonstrates that the CDW is not driven by simple Fermi-surface nesting but instead originates from strong momentum-dependent electron-phonon coupling. Structural relaxation yields a commensurate CDW phase characterized by bond-length modulations involving the Mo, N, and F sublattices. We further show that charge doping alone is insufficient to stabilize the soft phonon, whereas compressive biaxial strain exceeding -3 percent completely suppresses the CDW instability. Electron-phonon coupling calculations indicate that the CDW phase exhibits a reduced coupling constant lambda = 0.40 and logarithmic phonon frequency omega_log = 219 K, leading to a low superconducting transition temperature Tc about 1 K. In contrast, the strain-stabilized high-symmetry phase shows enhanced coupling (lambda = 0.53, omega_log = 272 K) and a higher Tc about 4 K. Our results establish Mo2NF2 as a strain-tunable platform where superconductivity emerges upon suppression of a competing CDW phase, highlighting the crucial role of lattice control in Janus MXenes. Superconductivity ; Phonon ; Janus ; Charge density wave ; Soft modes ; Coupling (piping) ; Phase (matter) ; Doping MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Sonia Gulabrai-Díaz | Blanca Escudero-López | Carmen Del Río | Joan Montaner | Marta Berzaghi | Pedro Mena | Ana-Maria Troncoso | Ruth Hornedo-Ortega
Source: Food & Function (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Crossing and metabolism of tyrosol and hydroxytyrosol by implementing an <i>in vitro</i> blood–brain barrier model of human primary cells There is mounting evidence that the neuroprotective benefits associated with olive oil consumption are related to the presence of the phenolic alcohols tyrosol (Tyr) and hydroxytyrosol (HT). <i>In vitro</i> blood-brain barrier (BBB) models are considered indispensable platforms for the mechanistic assessment of compound permeability. However, it is important to note that most of these models offer only a limited representation of BBB physiology. The aim of the present study was to develop a human triculture (human brain microvascular endothelial cells (HBMECs), astrocytes and pericytes) BBB model to evaluate the permeability of dietary bioactives. In particular, the crossing of Tyr and HT through the BBB and the BBB's potential to further metabolize these bioactives were evaluated. Different seeding densities of HBMECs and the presence/absence of fibronectin as extracellular matrix were considered. 1 × 10<sup>5</sup> cells and fibronectin coating of the apical transwell surface yielded higher TEER values and improved barrier integrity. Immunocytochemical analysis further confirmed the well-defined ZO-1 localisation at the cell-cell junctions. After 96 h of the establishment of the triculture, the human-origin BBB (ho-BBB) model presented the optimal barrier conditions for the execution of permeability studies. The transport of Tyr and HT (at two different concentrations, 1 and 10 µM) across the ho-BBB was evaluated by UPLC-MS/MS. Our results proved that the ho-BBB was more permeable to HT (high permeability) than Tyr (medium permeability), as determined by calculating transport percentages and apparent permeability coefficients (<i>P</i><sub>app</sub>). This study provides the first evidence that HBMECs can metabolize HT, transforming it into HT-3'-sulfate and HT-4'-sulfate. Tyrosol ; Hydroxytyrosol ; In vitro ; Metabolism ; Primary (astronomy) ; Olive oil ; Neuroprotection Edible Oils Quality and Analysis ; Antioxidant Activity and Oxidative Stress ; Potato Plant Research
Authors: Sathiyaraj Chinnasamy
Source: Journal on Applied and Chemical Physics (article, 2026-01-10)
Field: Materials Science — Materials Chemistry

Ranking of Aluminum-Coconut Shell Ash (CSA) Composites using the WASPAS Method To select the optimum option for the structure or component under consideration, a careful and effective material selection technique is required. The intricacy of the evaluation of material assortment is perfectly suited to the multi-criteria decision making (MCDM) methodologies. Coconut shell ash is a byproduct obtained during the burning of coconut shells. It has gained significant attention due to its potential applications in various industries. Some of the research studies have shown that coconut shell ash can be used as a low-cost adsorbent material for the removal of heavy metals and organic pollutants from wastewater. Overall, the research on coconut shell ash has shown its potential as a valuable resource that can be utilized in various industries, contributing to sustainable development. Depending on the desired qualities and uses, multiple production techniques can be used to create coconut shell ash composites. The methodology used to produce coconut shell ash composites will depend on the desired properties and applications of the final product. The choice of method will also affect the mechanical, thermal, and other properties of the composite. The WASPAS method is for optimizing the Alluminium-Coconut Shell Ash (CSA) Composites. Alternate Parameter: AI-1100, AI-5%CSA, AI-10%CSA, AI-15% CSA, AI-20%CSA. Evaluation parameter: Ultimate tensile strength (N/mm2), Toughness (J/mm3), Density (g/cc) and Wear rate (10-3 mm3 /m) .Al-1100 has a preference score of 0.674158, placing it in the 5th rank. Al-5% CSA has a preference score of 0.746743, ranking it 4th. Al-10% CSA has a preference score of 0.8728, earning it the 3rd rank. Al-15% CSA has the highest preference score of 0.992877, making it the top-ranked composite. Al-20% CSA has a preference score of 0.888162, securing the 2nd rank. Ranking aluminum-coconut shell ash composites is a methodical assessment and comparison of their characteristics and functionality utilising a range of resources and techniques. Researchers and engineers can determine whether these composites are appropriate for a given application by taking into account elements like mechanical strength, thermal stability, corrosion resistance, and cost-effectiveness. They can also optimise the composition of these composites to achieve the needed attributes. Ranking (information retrieval) ; Shell (structure) ; Ultimate tensile strength ; Preference ; Toughness ; Raw material Material Selection and Properties ; Scientific and Engineering Research Topics ; Food and Agricultural Sciences