jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sabrina Diehn | Boris Zimmermann | Valeria Tafintseva | Stephan Seifert | Murat Bağcıoğlu | Mikael Ohlson | Steffen M. Weidner | Siri Fjellheim | Achim Köhler | Janina Kneipp
Source: Frontiers in Plant Science (article, 2020-01-31)
Field: Chemistry — Analytical Chemistry

Combining Chemical Information From Grass Pollen in Multimodal Characterization The analysis of pollen chemical composition is important to many fields, including agriculture, plant physiology, ecology, allergology, and climate studies. Here, the potential of a combination of different spectroscopic and spectrometric methods regarding the characterization of small biochemical differences between pollen samples was evaluated using multivariate statistical approaches. Pollen samples, collected from three populations of the grass <i>Poa alpina,</i> were analyzed using Fourier-transform infrared (FTIR) spectroscopy, Raman spectroscopy, surface enhanced Raman scattering (SERS), and matrix assisted laser desorption/ionization mass spectrometry (MALDI-TOF MS). The variation in the sample set can be described in a hierarchical framework comprising three populations of the same grass species and four different growth conditions of the parent plants for each of the populations. Therefore, the data set can work here as a model system to evaluate the classification and characterization ability of the different spectroscopic and spectrometric methods. ANOVA Simultaneous Component Analysis (ASCA) was applied to achieve a separation of different sources of variance in the complex sample set. Since the chosen methods and sample preparations probe different parts and/or molecular constituents of the pollen grains, complementary information about the chemical composition of the pollen can be obtained. By using consensus principal component analysis (CPCA), data from the different methods are linked together. This enables an investigation of the underlying global information, since complementary chemical data are combined. The molecular information from four spectroscopies was combined with phenotypical information gathered from the parent plants, thereby helping to potentially link pollen chemistry to other biotic and abiotic parameters. Pollen ; Principal component analysis ; Biological system ; Abiotic component ; Sporopollenin ; Characterization (materials science) ; Chemistry ; Analytical Chemistry (journal) ; Biology ; Botany ; Materials science ; Computer science ; Environmental chemistry ; Ecology ; Nanotechnology ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Bee Products Chemical Analysis
Authors: Tingting Shen | Chu Zhang | Fei Liu | Wei Wang | Yi Lu | Rongqin Chen | Yong He
Source: Sensors (article, 2020-06-05)
Field: Chemistry — Analytical Chemistry

High-Throughput Screening of Free Proline Content in Rice Leaf under Cadmium Stress Using Hyperspectral Imaging with Chemometrics Tracking of free proline (FP)-an indicative substance of heavy metal stress in rice leaf-is conducive to improve plant phenotype detection, which has important guiding significance for precise management of rice production. Hyperspectral imaging was used for high-throughput screening FP in rice leaves under cadmium (Cd) stress with five concentrations and four periods. The average spectral of rice leaves were used to show differences in optical properties. Partial least squares (PLS), least-squares support vector machine (LS-SVM) and extreme learning machine (ELM) models based on full spectra and effective wavelengths were established to detect FP content. Genetic algorithm (GA), competitive adaptive weighted sampling (CARS) and PLS weighting regression coefficient (Bw) were compared to screen the most effective wavelengths. Distribution map of the FP content in rice leaves were obtained to display the changes in the FP of leaves visually. The results illustrated that spectral differences increased with Cd stress time and FP content increased with Cd stress concentration. The best result for FP detection is the ELM model based on 27 wavelengths selected by CARS and <i>R</i><sub>p</sub> is 0.9426. Undoubtedly, hyperspectral imaging combined with chemometrics was a rapid, cost effective and non-destructive technique to excavate changes of FP in rice leaves under Cd stress. Hyperspectral imaging ; Partial least squares regression ; Chemometrics ; Cadmium ; Chemistry ; Mathematics ; Computer science ; Artificial intelligence ; Statistics ; Chromatography Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Marko Jesenik | Marjan Mernik | M. Trlep
Source: Mathematics (article, 2020-02-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Determination of a Hysteresis Model Parameters with the Use of Different Evolutionary Methods for an Innovative Hysteresis Model For precise modeling of electromagnetic devices, we have to model material hysteresis. A Genetic Algorithm, Differential Evolution with three different strategies, teaching–learning-based optimization and Artificial Bee Colony, were used for testing seven different modified mathematical expressions, and the best combination of mathematical expression and solving method was used for hysteresis modeling. The parameters of the hysteresis model were determined based on the measured major hysteresis loop and first-order reversal curves. The model offers a simple determination of the magnetization procedure in the areas between measured curves, with the only correction of two parameters based on only two known points in the magnetization process. It was tested on two very different magnetic materials, and results show good agreement between the measured and calculated curves. The calculated curves between the measured curves have correct shapes. The main difference between our model and other models is that, in our model, each measured curve, major and reversal, is described with different parameters. The magnetization process between measured curves is described according to the nearest measured curve, and this ensures the best fit for each measured curve. In other models, there is mainly only one curve, a major hysteresis or magnetization curve, used for the determination of the parameters, and all other curves are then dependent on this curve. Results confirm that the evolutionary optimization method offers a reliable procedure for precise determination of the parameters. Hysteresis ; Magnetization ; Magnetic hysteresis ; Curve fitting ; Mathematics ; Process (computing) ; Genetic algorithm ; Biological system ; Computer science ; Physics ; Mathematical optimization ; Statistics ; Condensed matter physics ; Magnetic field Magnetic Properties and Applications ; Evolutionary Algorithms and Applications ; Electric Motor Design and Analysis
Authors: Aleksandra Winkler | Mirjam Rauwolf | Johannes H. Sterba | P. Wobrauschek | Christina Streli | Anna Turyanskaya
Source: Journal of the Science of Food and Agriculture (article, 2020-05-06)
Field: Chemistry — Analytical Chemistry

Total reflection <scp>X</scp>‐ray fluorescence analysis of elemental composition of herbal infusions and teas A chemometric approach (PCA) was applied, and differences between teas and herbal infusions were found. This was further corroborated by explicit differentiation of one botanical family, Theaceae. The influence of packaging (tea bags) on herbal material was identified. The three types of tea (Camellia sinensis) appeared to be separated with PCA, and elemental concentrations in Pu-erh changed with multiple steepings. Chemistry ; Herbal tea ; Elemental analysis ; X-ray fluorescence ; Chemometrics ; Composition (language) ; Camellia sinensis ; Principal component analysis ; Green tea ; Food science ; Fluorescence ; Chromatography ; Botany ; Biochemistry ; Organic chemistry Heavy Metals in Plants ; Geochemistry and Geologic Mapping ; Cultural Heritage Materials Analysis
Authors: Vanshika Adiani | Sumit Gupta | Prasad S. Variyar
Source: Scientific Reports (article, 2020-04-10)
Field: Chemistry — Analytical Chemistry

Microbial quality assessment of minimally processed pineapple using GCMS and FTIR in tandem with chemometrics Microbial quality is the critical parameter determining the safety of refrigerated perishables. Traditional methods used for assessing microbial quality are time consuming and labour intensive. Thus rapid, non-destructive methods that can accurately predict microbial status is warranted. Models using partial least square regression (PLS-R) from chemical finger prints of minimally processed pineapple during storage obtained by Headspace Solid Phase Microextraction Gas Chromatography Mass Spectrometry (HS-SPME-GCMS), Fourier Transform Infrared (FTIR) spectroscopy and their data fusion are developed. Models built using FTIR data demonstrated good prediction for unknown samples kept under non-isothermal conditions. FTIR based models could predict 87 and 80% samples within ±1 log CFU/g for TVC and Y&M, respectively. Analysis of PLS-R results suggested the production of alcohols and esters with utilization of sugars due to microbial spoilage. Chemometrics ; Fourier transform infrared spectroscopy ; Food spoilage ; Gas chromatography–mass spectrometry ; Partial least squares regression ; Chromatography ; Chemistry ; Gas chromatography ; Mass spectrometry ; Food science ; Computer science ; Machine learning ; Biology ; Chemical engineering ; Bacteria Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Listeria monocytogenes in Food Safety
Authors: Amandine Chazot | Jean‐Alix Barrat | Mehdi Gaha | Raphel Jomaah | Julien Ognard | D. Ben Salem
Source: Journal of Neuroradiology (article, 2020-03-14)
Field: Materials Science — Materials Chemistry

Brain MRIs make up the bulk of the gadolinium footprint in medical imaging Gadolinium consumption is increasing, correlated with the increase in the number of examinations carried out. Regionally, the main impact comes from neuroimaging exams. No change in practices has been observed in recent years despite some warnings about gadolinium deposits and environmental consequences. Gadolinium ; Medicine ; Magnetic resonance imaging ; Neuroimaging ; Radiology ; Nuclear medicine ; Psychiatry Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Medical Imaging Techniques and Applications
Authors: Zewen Zhang | Wei Zhang | Jian Yao | Fei Gao | Tao Gong | Shanshan Jiang | Weibo Chen | Jinyuan Zhou | Guangbin Wang
Source: Quantitative Imaging in Medicine and Surgery (article, 2020-03-01)
Field: Materials Science — Materials Chemistry

Amide proton transfer-weighted magnetic resonance imaging of human brain aging at 3 Tesla Our early results show that the APTw signal can be used as a promising and complementary imaging biomarker with which normal brain aging can be evaluated at the molecular level. Magnetic resonance imaging ; Magnetization transfer ; White matter ; Correlation ; Neuroimaging ; Medicine ; Nuclear medicine ; Nuclear magnetic resonance ; Psychology ; Neuroscience ; Radiology ; Mathematics ; Physics Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: Nicholas K. Sauter | Jan Kern | Junko Yano | James M. Holton
Source: Acta Crystallographica Section D Structural Biology (article, 2020-02-01)
Field: Materials Science — Materials Chemistry

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction Oxidation states of individual metal atoms within a metalloprotein can be assigned by examining X-ray absorption edges, which shift to higher energy for progressively more positive valence numbers. Indeed, X-ray crystallography is well suited for such a measurement, owing to its ability to spatially resolve the scattering contributions of individual metal atoms that have distinct electronic environments contributing to protein function. However, as the magnitude of the shift is quite small, about +2 eV per valence state for iron, it has only been possible to measure the effect when performed with monochromated X-ray sources at synchrotron facilities with energy resolutions in the range 2-3 × 10<sup>-4</sup> (ΔE/E). This paper tests whether X-ray free-electron laser (XFEL) pulses, which have a broader bandpass (ΔE/E = 3 × 10<sup>-3</sup>) when used without a monochromator, might also be useful for such studies. The program nanoBragg is used to simulate serial femtosecond crystallography (SFX) diffraction images with sufficient granularity to model the XFEL spectrum, the crystal mosaicity and the wavelength-dependent anomalous scattering factors contributed by two differently charged iron centers in the 110-amino-acid protein, ferredoxin. Bayesian methods are then used to deduce, from the simulated data, the most likely X-ray absorption curves for each metal atom in the protein, which agree well with the curves chosen for the simulation. The data analysis relies critically on the ability to measure the incident spectrum for each pulse, and also on the nanoBragg simulator to predict the size, shape and intensity profile of Bragg spots based on an underlying physical model that includes the absorption curves, which are then modified to produce the best agreement with the simulated data. This inference methodology potentially enables the use of SFX diffraction for the study of metalloenzyme mechanisms and, in general, offers a more detailed approach to Bragg spot data reduction. Monochromator ; Diffraction ; Femtosecond ; Valence (chemistry) ; Synchrotron ; Scattering ; Atomic physics ; Chemistry ; Physics ; Crystallography ; Optics ; Wavelength ; Laser Enzyme Structure and Function ; X-ray Spectroscopy and Fluorescence Analysis ; Advanced X-ray Imaging Techniques
Authors: Jonathan Harris | Erin L. Ratcliff
Source: Journal of Materials Chemistry C (article, 2020-01-01)
Field: Materials Science — Polymers and Plastics

Ion diffusion coefficients in poly(3-alkylthiophenes) for energy conversion and biosensing: role of side-chain length and microstructure Electrochemically deposited conductive polymers, with their ion imprinted channels, can increase ion transport speed by three orders of magnitude over their spin coated counterparts by eliminating energetic traps for ion movement. Materials science ; Ion ; Diffusion ; Polymer ; Microstructure ; Chemical physics ; Ion transporter ; Conductive polymer ; Electrical conductor ; Side chain ; Nanotechnology ; Composite material ; Organic chemistry ; Chemistry ; Thermodynamics Conducting polymers and applications ; Electrochemical Analysis and Applications ; Fuel Cells and Related Materials
Authors: Mark Busch | Tommy Hofmann | B. Frick | Jan Peter Embs | Boris Dyatkin | Patrick Huber
Source: Physical Review Materials (article, 2020-05-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ionic liquid dynamics in nanoporous carbon: A pore-size- and temperature-dependent neutron spectroscopy study on supercapacitor materials Ionic liquids imbibed in nanoporous carbons are promising hybrid materials for electrochemical energy storage, conversion and harvesting. These functionalities crucially depend on the ionic mobility in the pore space. The authors demonstrate that quasielastic neutron scattering, specifically the so-called fixed energy window experimental technique, is particularly suitable for a fast access of the confined ionic liquid's dynamic landscape as a function of pore-size and temperature. Compared to the bulk they find reduced self-diffusion mobilities. However, despite this slowing-down, the temperature range of the liquid state upon nanoconfinement is remarkably extended to much lower temperatures, which is beneficial for potential technical applications of such liquid-infused solids. Ionic liquid ; Materials science ; Quasielastic neutron scattering ; Nanoporous ; Supercapacitor ; Neutron scattering ; Chemical physics ; Diffusion ; Neutron spectroscopy ; Chemical engineering ; Neutron ; Ionic bonding ; Spectroscopy ; Ion ; Nanotechnology ; Electrochemistry ; Small-angle neutron scattering ; Thermodynamics ; Physical chemistry ; Electrode ; Organic chemistry ; Nuclear physics Supercapacitor Materials and Fabrication ; Ionic liquids properties and applications ; Advancements in Battery Materials
Authors: Tomoaki Ichii | Takashi Arikawa | Kenichiro Omoto | Nobuhiko Hosono | Hiroshi Satō | Susumu Kitagawa | Kōichiro Tanaka
Source: Communications Chemistry (article, 2020-02-07)
Field: Chemistry — Inorganic Chemistry

Observation of an exotic state of water in the hydrophilic nanospace of porous coordination polymers Fundamental understanding of the confinement of water in porous coordination polymers (PCPs) is important not only with respect to their application, such as in gas storage and separation, but also for exploring confinement effects in nanoscale spaces. Here, we report the observation of water in an exotic state in the well-designed hydrophilic nanopores of PCPs. Single-crystal X-ray diffraction finds that nanoconfined water has an ordered structure that is characteristic in ices, but infrared spectroscopy reveals a significant number of broken hydrogen bonds that is characteristic in liquids. We find that their structural properties are quite similar to those of solid-liquid supercritical water predicted in hydrophobic nanospace at extremely high pressure. Our results will open up not only new potential applications of water in an exotic state in PCPs to control chemical reactions, but also experimental systems to clarify the existence of solid-liquid critical points. Polymer ; Porosity ; Porous medium ; Chemical engineering ; Materials science ; Nanotechnology ; Polymer science ; Polymer chemistry ; Composite material ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Methane Hydrates and Related Phenomena
Authors: Mohammed Mahbubul Matin | Md Harun Or Roshid | Sreebash Chandra Bhattacharjee | Abul Kalam Azad
Source: Medical Research Archives (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

PASS Predication, Antiviral, in vitro Antimicrobial, and ADMET Studies of Rhamnopyranoside Esters Sugar derived esters (SEs) with potential antimicrobial activity were found to be a better choice to solve the multidrug resistant (MDR) pathogens due to improved antimicrobial efficacy, biodegradability, non-toxic, and non-allergic properties. In this context, a series of benzyl a-L-rhamnopyranoside esters with different chain length (C2-C18) were employed for PASS predication, antiviral, and in vitro antimicrobial activity test. The in vitro antimicrobial tests against four bacterial, and four fungal pathogens along with PASS predication indicated that these sugar esters acted as better antifungals as compared to antibacterial functionality. The study revealed that the incorporation of octanoyl (C8) and lauroyl (C12) group(s) at C-3 position of rhamnopyranoside possessed promising antimicrobial, and anti-carcinogenic potentiality with good pharmacokinetic (pkCSM), and drug likeness properties. Also, attachment of multiple ester groups enhanced various drug likeness, and medicinal chemistry friendliness conditions. Overall, the present findings might be useful for the development of rhamnopyranoside based novel MDR antimicrobial drugs. Antimicrobial ; In vitro ; Context (archaeology) ; Multiple drug resistance ; Chemistry ; Drug ; Microbiology ; Antibiotics ; Pharmacology ; Biology ; Biochemistry ; Organic chemistry Carbohydrate Chemistry and Synthesis ; Glycosylation and Glycoproteins Research ; Bioactive Compounds and Antitumor Agents
Authors: Micah G. Donovan | Ornella I. Selmin | Barbara Stillwater | Leigh Neumayer | Donato F. Romagnolo
Source: Frontiers in Nutrition (review, 2020-10-06)
Field: Chemistry — Organic Chemistry

Do Olive and Fish Oils of the Mediterranean Diet Have a Role in Triple Negative Breast Cancer Prevention and Therapy? An Exploration of Evidence in Cells and Animal Models Breast cancer is the most common malignancy and cause of cancer-related mortality among women worldwide. Triple negative breast cancers (TNBC) are the most aggressive and lethal of the breast cancer molecular subtypes, due in part to a poor understanding of TNBC etiology and lack of targeted therapeutics. Despite advances in the clinical management of TNBC, optimal treatment regimens remain elusive. Thus, identifying interventional approaches that suppress the initiation and progression of TNBC, while minimizing side effects, would be of great interest. Studies have documented an inverse relationship between the incidence of hormone receptor negative breast cancer and adherence to a Mediterranean Diet, particularly higher consumption of fish and olive oil. Here, we performed a review of studies over the last 5 years investigating the effects of fish oil, olive oil and their components in model systems of TNBC. We included studies that focused on the fish oil ω-3 essential fatty acids docosahexaenoic acid (DHA) and eicosapentaenoic acid (EPA) in addition to olive oil polyphenolic compounds and oleic acid. Both beneficial and deleterious effects on TNBC model systems are reviewed and we highlight how multiple components of these Mediterranean Diet oils target signaling pathways known to be aberrant in TNBC including PI3K/Akt/mTOR, NF-κB/COX2 and Wnt/β-catenin. Mediterranean diet ; Olive oil ; Breast cancer ; Fish <Actinopterygii> ; Medicine ; Triple-negative breast cancer ; Cancer ; Animal model ; Internal medicine ; Oncology ; Biology ; Fishery ; Food science Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Fatty Acid Research and Health
Authors: Thomas Hansen | Tim P. Ofman | Joey G. C. Vlaming | Ivan A. Gagarinov | Jessey van Beek | Tessa A. Goté | Jacoba M. Tichem | Gijs Ruijgrok | Herman S. Overkleeft | Dmitri V. Filippov | Gijsbert A. van der Marel | Jeroen D. C. Codée
Source: Angewandte Chemie International Edition (article, 2020-08-28)
Field: Chemistry — Organic Chemistry

Reactivity–Stereoselectivity Mapping for the Assembly of <i>Mycobacterium marinum</i> Lipooligosaccharides The assembly of complex bacterial glycans presenting rare structural motifs and cis-glycosidic linkages is significantly obstructed by the lack of knowledge of the reactivity of the constituting building blocks and the stereoselectivity of the reactions in which they partake. We here report a strategy to map the reactivity of carbohydrate building blocks and apply it to understand the reactivity of the bacterial sugar, caryophyllose, a rare C12-monosaccharide, containing a characteristic tetrasubstituted stereocenter. We mapped reactivity-stereoselectivity relationships for caryophyllose donor and acceptor glycosides by a systematic series of glycosylations in combination with the detection and characterization of different reactive intermediates using experimental and computational techniques. The insights garnered from these studies enabled the rational design of building blocks with the required properties to assemble mycobacterial lipooligosaccharide fragments of M. marinum. Mycobacterium marinum ; Stereoselectivity ; Reactivity (psychology) ; Microbiology ; Mycobacterium ; Chemistry ; Biology ; Computational biology ; Medicine ; Genetics ; Biochemistry ; Bacteria Carbohydrate Chemistry and Synthesis ; Genomics and Phylogenetic Studies ; Glycosylation and Glycoproteins Research
Authors: Jianlong Kang | Chunyan Zheng | Karim Khan | Ayesha Khan Tareen | Muhammad Aslam | Bing Wang
Source: Optik (article, 2020-07-03)
Field: Materials Science — Materials Chemistry

Two dimensional nanomaterials-enabled smart light regulation technologies: Recent advances and developments Nanomaterials ; Computer science ; Nanotechnology ; Emerging technologies ; Materials science 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Perovskite Materials and Applications