jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangyu Huang | Cheng‐Shiuan Lee | Katherine Zhang | Abdulrahman G. Alhamzani | Benjamin S. Hsiao
Source: Nanomaterials (article, 2023-03-24)
Field: Chemistry — Organic Chemistry

Sodium Alginate–Aldehyde Cellulose Nanocrystal Composite Hydrogel for Doxycycline and Other Tetracycline Removal A novel composite hydrogel bead composed of sodium alginate (SA) and aldehyde cellulose nanocrystal (DCNC) was developed for antibiotic remediation through a one-step cross-linking process in a calcium chloride bath. Structural and physical properties of the hydrogel bead, with varying composition ratios, were analyzed using techniques such as BET analysis, SEM imaging, tensile testing, and rheology measurement. The optimal composition ratio was found to be 40% (SA) and 60% (DCNC) by weight. The performance of the SA-DCNC hydrogel bead for antibiotic remediation was evaluated using doxycycline (DOXY) and three other tetracyclines in both single- and multidrug systems, yielding a maximum adsorption capacity of 421.5 mg g<sup>-1</sup> at pH 7 and 649.9 mg g<sup>-1</sup> at pH 11 for DOXY. The adsorption mechanisms were investigated through adsorption studies focusing on the effects of contact time, pH, concentration, and competitive contaminants, along with X-ray photoelectron spectroscopy analysis of samples. The adsorption of DOXY was confirmed to be the synergetic effects of chemical reaction, electrostatic interaction, hydrogen bonding, and pore diffusion/surface deposition. The SA-DCNC composite hydrogel demonstrated high reusability, with more than 80% of its adsorption efficiency remaining after five cycles of the adsorption-desorption test. The SA-DCNC composite hydrogel bead could be a promising biomaterial for future antibiotic remediation applications in both pilot and industrial scales because of its high adsorption efficiency and ease of recycling. Adsorption ; Chemical engineering ; Composite number ; Materials science ; Desorption ; Bead ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Cellulose Research Studies
Authors: Muhammad Baraa Almoujahed | Aravind Krishnaswamy Rangarajan | Rebecca L. Whetton | Damien Vincke | Damien Eylenbosch | Philippe Vermeulen | Abdul Mounem Mouazen
Source: Chemometrics and Intelligent Laboratory Systems (article, 2023-12-28)
Field: Chemistry — Analytical Chemistry

Non-destructive detection of fusarium head blight in wheat kernels and flour using visible near-infrared and mid-infrared spectroscopy Linear discriminant analysis ; Kernel (algebra) ; Artificial intelligence ; Fusarium ; Pattern recognition (psychology) ; Mathematics ; Wheat flour ; Computer science ; Horticulture ; Food science ; Biology Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Alaa Ghanem | Maher I. Nessim | Nadia A. Khalil | Raghda A. El-Nagar
Source: Scientific Reports (article, 2023-10-11)
Field: Chemistry — Analytical Chemistry

Imidazolium-based ionic liquids as dispersants to improve the stability of asphaltene in Egyptian heavy crude oil Deposition of asphaltene aggregates can easily depress the oil production, because it may clog the wellbores, annulus, pipelines, and surface facilities. Moreover, asphaltene molecules have a negative effect on the catalytic reactions in the refinery process. Therefore, in this work, three different ionic liquids (IL-H, IL-CH<sub>3</sub>, and IL-NO<sub>2</sub>) were synthesized, and characterized using FT-IR and NMR spectroscopy to evaluate their efficiency as asphaltene dispersants. The thermal gravimetric analysis of the prepared ILs showed that IL-H, IL-NO<sub>2</sub>, and IL-CH<sub>3</sub> were thermally stable up to 280 °C. The ILs showed good dispersion activity of the petroleum asphaltenes, where the asphaltene onset precipitation (AOP) was changed from 7.5 to 10.5, 11, and 13.5 ml added n-heptane after the use of IL-H, IL-NO<sub>2</sub>, and IL-CH<sub>3</sub>, respectively. Moreover, the colloidal instability index of crude oil was changed from 0.92 (unstable asphaltene) to 0.69 (stable asphaltene). It is noted during the experiments that the presence of an alkyl chain attached to the ionic liquid moiety increases the efficiency of the dispersant. This may be owing to the formation of π-π<sup>*</sup> with asphaltene molecules due to the presence of electron donating group. Quantum chemical parameters were calculated for the prepared ILs, and the theoretical data confirmed the experimental results. Asphaltene ; Dispersant ; Ionic liquid ; Chemical engineering ; Alkyl ; Molecule ; Moiety ; Thermal stability ; Chemistry ; Organic chemistry ; Dispersion (optics) ; Materials science ; Catalysis Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Serena Schiavi | Miriam Parmigiani | Pietro Galinetto | Benedetta Albini | Angelo Taglietti | Giacomo Dacarro
Source: Applied Sciences (article, 2023-08-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Plasmonic Nanomaterials for Micro- and Nanoplastics Detection Detecting and quantifying micro- and nanoplastics (MNPs) in the environment is a crucial task that needs to be addressed as soon as possible by the scientific community. Many analytical techniques have been proposed, but a common agreement on analytical protocols and regulations still has to be reached. Nanomaterial-based techniques have shown promising results in this field. In this review, we focus on the recent results published on the use of plasmonic noble metal materials for the detection of MNPs. Plasmonic materials can be exploited in different ways due to their peculiar optical end electronic properties. Surface plasmon resonance, plasmon enhanced fluorescence, UV–Vis spectroscopy, and surface enhanced Raman scattering (SERS) will be considered in this review, examining the advantages and drawbacks of each approach. Nanotechnology ; Plasmon ; Nanomaterials ; Surface plasmon resonance ; Raman scattering ; Materials science ; Computer science ; Raman spectroscopy ; Optoelectronics ; Nanoparticle ; Physics ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Biosensors and Analytical Detection
Authors: Roshnee Bose | Maharsh Jayawant | Rajesh W. Raut | Jaya Lakkakula | Arpita Roy | Saad Alghamdi | Naeem F. Qusty | Rohit Sharma | Devvret Verma | Mayeen Uddin Khandaker | Abdullah Almujally | Nissren Tamam | Abdelmoneim Sulieman
Source: Frontiers in Pharmacology (review, 2023-08-03)
Field: Materials Science — Biomaterials

Cyclodextrin nanoparticles in targeted cancer theranostics The field of cancer nanotheranostics is rapidly evolving, with cyclodextrin (CD)-based nanoparticles emerging as a promising tool. CDs, serving as nanocarriers, have higher adaptability and demonstrate immense potential in delivering powerful anti-cancer drugs, leading to promising and specific therapeutic outcomes for combating various types of cancer. The unique characteristics of CDs, combined with innovative nanocomplex creation techniques such as encapsulation, enable the development of potential theranostic treatments. The review here focuses mainly on the different techniques administered for effective nanotheranostics applications of CD-associated complex compounds in the domain of cancer treatments. The experimentations on various loaded drugs and their complex conjugates with CDs prove effective in <i>in vivo</i> results. Various cancers can have potential nanotheranostics cures using CDs as nanoparticles along with a highly efficient process of nanocomplex development and a drug delivery system. In conclusion, nanotheranostics holds immense potential for targeted drug delivery and improved therapeutic outcomes, offering a promising avenue for revolutionizing cancer treatments through continuous research and innovative approaches. Cyclodextrin ; Cancer ; Nanoparticle ; Nanotechnology ; Cancer treatment ; Medicine ; Chemistry ; Materials science ; Internal medicine ; Biochemistry Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Graphene and Nanomaterials Applications
Authors: Zhiwei Li | Ye Qi | Lei Sun | Zheng Li | Shaojuan Chen | Yuqi Zhang | Yuan Ma | Jinming Han | Zide Wang | Yulin Zhang | Huimin Geng | Bin Huang | Jian Wang | Gang Li | Xingang Li | Shaohua Wu | Shilei Ni
Source: Theranostics (article, 2023-01-01)
Field: Materials Science — Biomaterials

Three-dimensional nanofibrous sponges with aligned architecture and controlled hierarchy regulate neural stem cell fate for spinal cord regeneration <b>Background:</b> Spinal cord injury (SCI) induces neuronal death and disrupts the nerve fiber bundles, which leads to severe neurological dysfunction and even permanent paralysis. A strategy combining biomimetic nanomaterial scaffolds with neural stem cell (NSC) transplantation holds promise for SCI treatment. <b>Methods:</b> Innovative three-dimensional (3D) nanofibrous sponges (NSs) were designed and developed by a combination of directional electrospinning and subsequent gas-foaming treatment. Immunofluorescence, mRNA sequencing, magnetic resonance imaging, electrophysiological analysis, and behavioral tests were used to investigate the <i>in vitro</i> and <i>in vivo</i> regenerative effects of the 3D NSs. <b>Results:</b> The generated 3D NSs exhibited uniaxially aligned nano-architecture and highly controllable hierarchical structure with super-high porosity (99%), outstanding hydrophilicity, and reasonable mechanical performance. They facilitated cell infiltration, induced cell alignment, promoted neuronal differentiation of NSCs, and enhanced their maturation mediated through cellular adhesion molecule pathways. <i>In vivo</i>, the NSC-seeded 3D NSs efficiently promoted axon reinnervation and remyelination in a rat SCI model, with new "neural relays" developing across the lesion gap. These histological changes were associated with regain of function, including increasing the neurological motor scores of SCI rats, from approximately 2 to 16 (out of 21), and decreasing the sensing time in the tape test from 140 s to 36 s. Additionally, the scaffolds led to restoration of ascending and descending electrophysiological signalling. <b>Conclusion:</b> The as-fabricated 3D NSs effectively regulate NSC fates, and an advanced combination of 3D NS design and transplanted NSCs enables their use as an ideal tissue-engineered scaffold for SCI repair. Neural stem cell ; Regeneration (biology) ; Transplantation ; Axon ; Spinal cord injury ; Scaffold ; Neuroscience ; Materials science ; Stem cell ; Spinal cord ; Biomedical engineering ; Cell biology ; Biology ; Medicine Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration ; Tissue Engineering and Regenerative Medicine
Authors: Francesco Fiorentino | Dante Rotili | Antonello Mai
Source: Drug Discovery Today (review, 2023-03-06)
Field: Chemistry — Spectroscopy

Native mass spectrometry-directed drug discovery: Recent advances in investigating protein function and modulation Native mass spectrometry (nMS) is a biophysical method for studying protein complexes and can provide insights into subunit stoichiometry and composition, protein-ligand, and protein-protein interactions (PPIs). These analyses are made possible by preserving non-covalent interactions in the gas phase, thereby allowing the analysis of proteins in their native state. Consequently, nMS has been increasingly applied in early drug discovery campaigns for the characterization of protein-drug interactions and the evaluation of PPI modulators. Here, we discuss recent developments in nMS-directed drug discovery and provide a timely perspective on the possible applications of this technology in drug discovery. Drug discovery ; Computational biology ; Drug ; Mass spectrometry ; Function (biology) ; Chemistry ; Protein subunit ; Proteomics ; Protein ligand ; Biology ; Biochemistry ; Pharmacology ; Chromatography ; Cell biology Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Receptor Mechanisms and Signaling
Authors: Rochak Mittal | Vivek V. Ranade
Source: Journal of Applied Phycology (review, 2023-04-01)
Field: Materials Science — Materials Chemistry

Bioactives from microalgae: A review on process intensification using hydrodynamic cavitation Abstract Microalgae are emerging as an important renewable and sustainable source of high-value biomolecules having applications in food, cosmetics, pharmaceutical, agrochemicals and fuel industries. Deriving high-value biomolecules from micro-algae however faces numerous process and technological challenges. It is essential to develop innovative ways of intensifying processes used for valorising microalgae. Hydrodynamic cavitation (HC) offers an attractive platform for process intensification relevant to microalgae because of its scalability, ability to handle dense slurries, intense physicochemical effects, and low cost. Here we briefly review the overall processes involved in deriving high-value biomolecules from micro-algae. Opportunities for intensifying these processes and enhancing productivity of processing microalgae via HC are then identified and critically reviewed. The current state of the art and yet unresolved challenges are highlighted. An attempt is made to identify specific suggestions to help direct future research efforts. The review will be useful for researchers and practitioners aiming to harness HC for deriving high-value products from microalgae. Biochemical engineering ; Process (computing) ; Photobioreactor ; Bioprocess ; Environmental science ; Nanotechnology ; Computer science ; Process engineering ; Biotechnology ; Biofuel ; Engineering ; Biology ; Materials science Ultrasound and Cavitation Phenomena ; Coal Combustion and Slurry Processing ; Electrohydrodynamics and Fluid Dynamics
Authors: Lin Li | Jing Wu | Christopher J. Lyon | Li Jiang | Ye Hu
Source: BME Frontiers (review, 2023-01-01)
Field: Chemistry — Spectroscopy

Clinical Peptidomics: Advances in Instrumentation, Analyses, and Applications Extensive effort has been devoted to the discovery, development, and validation of biomarkers for early disease diagnosis and prognosis as well as rapid evaluation of the response to therapeutic interventions. Genomic and transcriptomic profiling are well-established means to identify disease-associated biomarkers. However, analysis of disease-associated peptidomes can also identify novel peptide biomarkers or signatures that provide sensitive and specific diagnostic and prognostic information for specific malignant, chronic, and infectious diseases. Growing evidence also suggests that peptidomic changes in liquid biopsies may more effectively detect changes in disease pathophysiology than other molecular methods. Knowledge gained from peptide-based diagnostic, therapeutic, and imaging approaches has led to promising new theranostic applications that can increase their bioavailability in target tissues at reduced doses to decrease side effects and improve treatment responses. However, despite major advances, multiple factors can still affect the utility of peptidomic data. This review summarizes several remaining challenges that affect peptide biomarker discovery and their use as diagnostics, with a focus on technological advances that can improve the detection, identification, and monitoring of peptide biomarkers for personalized medicine. Biomarker discovery ; Biomarker ; Personalized medicine ; Computational biology ; Disease ; Medicine ; Precision medicine ; Bioinformatics ; Identification (biology) ; Profiling (computer programming) ; Biology ; Proteomics ; Computer science ; Pathology ; Gene Advanced Proteomics Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; Genomics and Phylogenetic Studies
Authors: Yan Wang | Nawa Raj Baral | Minliang Yang | Corinne D. Scown
Source: Environmental Science & Technology (article, 2023-02-07)
Field: Materials Science — Biomaterials

Co-Processing Agricultural Residues and Wet Organic Waste Can Produce Lower-Cost Carbon-Negative Fuels and Bioplastics Scalable, low-cost biofuel and biochemical production can accelerate progress on the path to a more circular carbon economy and reduced dependence on crude oil. Rather than producing a single fuel product, lignocellulosic biorefineries have the potential to serve as hubs for the production of fuels, production of petrochemical replacements, and treatment of high-moisture organic waste. A detailed techno-economic analysis and life-cycle greenhouse gas assessment are developed to explore the cost and emission impacts of integrated corn stover-to-ethanol biorefineries that incorporate both codigestion of organic wastes and different strategies for utilizing biogas, including onsite energy generation, upgrading to bio-compressed natural gas (bioCNG), conversion to poly(3-hydroxybutyrate) (PHB) bioplastic, and conversion to single-cell protein (SCP). We find that codigesting manure or a combination of manure and food waste alongside process wastewater can reduce the biorefinery's total costs per metric ton of CO<sub>2</sub> equivalent mitigated by half or more. Upgrading biogas to bioCNG is the most cost-effective climate mitigation strategy, while upgrading biogas to PHB or SCP is competitive with combusting biogas onsite. Biorefinery ; Bioplastic ; Biogas ; Waste management ; Greenhouse gas ; Biofuel ; Environmental science ; Corn stover ; Bioenergy ; Biorefining ; Life-cycle assessment ; Biodegradable waste ; Pulp and paper industry ; Engineering ; Production (economics) biodegradable polymer synthesis and properties ; Biofuel production and bioconversion ; Environmental Impact and Sustainability
Authors: Vincenzo Barone
Source: Journal of Chemical Theory and Computation (article, 2023-07-21)
Field: Chemistry — Spectroscopy

DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase A general strategy for the accurate computation of structural and spectroscopic properties of biomolecule building blocks in the gas phase has been further improved and validated with a special reference to tautomeric equilibria. The main improvements concern the use of the cc-pVTZ-F12 basis set in both DFT and CCSD(T)-F12 computations, the inclusion of core-valence correlation in geometry optimizations by double hybrid functionals, and the use of the cc-pVQZ-F12 basis set for complete basis set extrapolation at the MP2-F12 level. The resulting model chemistry is applied to the challenging problem of cytosine tautomers in the gas phase. The results are in remarkable agreement with experiment concerning both rotational and vibrational spectroscopic parameters and permit their unbiased interpretation in terms of structural and thermochemical features. Together with the intrinsic interest of the studied molecule, the accuracy of the results obtained at reasonable cost without any empirical parameter suggests that the proposed composite method can be profitably employed for accurate investigations of other molecular bricks of life. Tautomer ; Extrapolation ; Computation ; Basis set ; Valence (chemistry) ; Basis (linear algebra) ; Gas phase ; Computational chemistry ; Biomolecule ; Computer science ; Statistical physics ; Chemistry ; Thermodynamics ; Algorithm ; Materials science ; Physics ; Quantum mechanics ; Mathematics ; Density functional theory ; Nanotechnology ; Stereochemistry ; Mathematical analysis Molecular Spectroscopy and Structure ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Mengwei Jiang | Yiting Li | Song Jin | Zhenjie Wang | Li Zhang | Lijun Song | Bingyao Bai | Kang Tu | Weijie Lan | Leiqing Pan
Source: Foods (article, 2023-01-17)
Field: Chemistry — Analytical Chemistry

Study on Black Spot Disease Detection and Pathogenic Process Visualization on Winter Jujubes Using Hyperspectral Imaging System In this work, the potential of a hyperspectral imaging (HSI) system for the detection of black spot disease on winter jujubes infected by <i>Alternaria alternata</i> during postharvest storage was investigated. The HSI images were acquired using two systems in the visible and near-infrared (Vis-NIR, 400-1000 nm) and short-wave infrared (SWIR, 1000-2000 nm) spectral regions. Meanwhile, the change of physical (peel color, weight loss) and chemical parameters (soluble solids content, chlorophyll) and the microstructure of winter jujubes during the pathogenic process were measured. The results showed the spectral reflectance of jujubes in both the Vis-NIR and SWIR wavelength ranges presented an overall downtrend during the infection. Partial least squares discriminant models (PLS-DA) based on the HSI spectra in Vis-NIR and SWIR regions of jujubes both gave satisfactory discrimination accuracy for the disease detection, with classification rates of over 92.31% and 91.03%, respectively. Principal component analysis (PCA) was carried out on the HSI images of jujubes to visualize their infected areas during the pathogenic process. The first principal component of the HSI spectra in the Vis-NIR region could highlight the diseased areas of the infected jujubes. Consequently, Vis-NIR HSI and NIR HSI techniques had the potential to detect the black spot disease on winter jujubes during the postharvest storage, and the Vis-NIR HSI spectral information could visualize the diseased areas of jujubes during the pathogenic process. Hyperspectral imaging ; Principal component analysis ; Remote sensing ; Black spot ; Multispectral image ; Postharvest ; Near-infrared spectroscopy ; Reflectivity ; Environmental science ; Horticulture ; Artificial intelligence ; Optics ; Computer science ; Geology ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Phytochemicals and Antioxidant Activities
Authors: Casey Sun | Yu Zhao | Zhongliang Zu
Source: Magnetic Resonance in Medicine (article, 2023-06-15)
Field: Materials Science — Materials Chemistry

Validation of the presence of fast exchanging amine<scp>CEST</scp>effect at low saturation powers and its influence on the quantification of<scp>APT</scp> Purpose Accurately quantifying the amide proton transfer (APT) effect and the underlying exchange parameters is crucial for its applications, but previous studies have reported conflicting results. In these quantifications, the CEST effect from the fast exchange amine was always ignored because it was considered weak with low saturation powers. This paper aims to evaluate the influence of the fast exchange amine CEST on the quantification of APT at low saturation powers. Methods A quantification method with low and high saturation powers was used to distinguish APT from the fast exchange amine CEST effect. Simulations were conducted to assess the method's capability to separate APT from the fast exchange amine CEST effect. Animal experiments were performed to assess the relative contributions from the fast exchange amine and amide to CEST signals at 3.5 ppm. Three APT quantification methods, each with varying degrees of contamination from the fast exchange amine, were employed to process the animal data to assess the influence of the amine on the quantification of APT effect and the exchange parameters. Results The relative size of the fast exchange amine CEST effect to APT effect gradually increases with increasing saturation power. At 9.4 T, it increases from approximately 20% to 40% of APT effect with a saturation power increase from 0.25 to 1 μT. Conclusion The fast exchange amine CEST effect leads overestimation of APT effect, fitted amide concentration, and amide–water exchange rate, potentially contributing to the conflicting results reported in previous studies. Amine gas treating ; Chemistry ; Amide ; Saturation (graph theory) ; Analytical Chemistry (journal) ; Chromatography ; Organic chemistry Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies