jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Henri Lösel | Johannes Brockelt | Florian Gärber | Jan Teipel | Thomas Kuballa | Stephan Seifert | Markus Fischer
Source: Metabolites (article, 2023-07-25)
Field: Chemistry — Analytical Chemistry

Comparative Analysis of LC-ESI-IM-qToF-MS and FT-NIR Spectroscopy Approaches for the Authentication of Organic and Conventional Eggs The importance of animal welfare and the organic production of chicken eggs has increased in the European Union in recent years. Legal regulation for organic husbandry makes the production of organic chicken eggs more expensive compared to conventional husbandry and thus increases the risk of food fraud. Therefore, the aim of this study was to develop a non-targeted lipidomic LC-ESI-IM-qToF-MS method based on 270 egg samples, which achieved a classification accuracy of 96.3%. Subsequently, surrogate minimal depth (SMD) was applied to select important variables identified as carotenoids and lipids based on their MS/MS spectra. The LC-MS results were compared with FT-NIR spectroscopy analysis as a low-resolution screening method and achieved 80.0% accuracy. Here, SMD selected parts of the spectrum which are associated with lipids and proteins. Furthermore, we used SMD for low-level data fusion to analyze relations between the variables of the LC-MS and the FT-NIR spectroscopy datasets. Thereby, lipid-associated bands of the FT-NIR spectrum were related to the identified lipids from the LC-MS analysis, demonstrating that FT-NIR spectroscopy partially provides similar information about the lipidome. In future applications, eggs can therefore be analyzed with FT-NIR spectroscopy to identify conspicuous samples that can subsequently be counter-tested by mass spectrometry. Lipidome ; Spectroscopy ; Chemistry ; Mass spectrometry ; European union ; Lipidomics ; Chromatography ; Food science ; Biochemistry ; Business Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Metabolomics and Mass Spectrometry Studies
Authors: Sergio Marín-Coca | Amir Ostadrahimi | Stefano Bifaretti | Elena Roibás-Millán | Santiago Pindado
Source: IEEE Access (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New Parameter Identification Method for Supercapacitor Model The paper introduces a straightforward procedure for estimating the electrical parameters of a simple, but reasonably accurate, two-branches model of a supercapacitor (SC). The equivalent electrical circuit model includes the voltage and frequency dependence on the SC’s capacitance, neglecting the self-discharge phenomenon, so it is mainly devoted to short and mid-term simulations suitable for most industrial applications. The estimation procedure of the electrical parameters starts by analysing the experimental data achieved by a common constant-current discharge test. Such data are used to build a fitting function which is compared with the analytical solution and numerical approximations for the SC’s voltage evolution. Thus, initial estimated values of the electrical parameters are obtained through simple relations and are optimised by implementing the least squares method. The procedure is validated after an easy and fast extraction of the optimal parameters of the two-branches model of an SC. Several tests involving a commercial SC have been carried out in Simulink and the results have been compared against experimental data. A good accuracy of the two-branches model in a wide range of constant-current charging/discharging cycles is reported. Capacitance ; Voltage ; Range (aeronautics) ; Supercapacitor ; Estimation theory ; Constant (computer programming) ; Equivalent circuit ; Computer science ; Electrical network ; Least-squares function approximation ; Algorithm ; Control theory (sociology) ; Mathematics ; Materials science ; Electrical engineering ; Engineering ; Statistics ; Physics Supercapacitor Materials and Fabrication ; Advanced Battery Technologies Research ; Electric and Hybrid Vehicle Technologies
Authors: Emeline Tan | Norliza Julmohammad | Wee Yin Koh | Muhamad Shirwan Abdullah Sani | Babak Rasti
Source: Foods (article, 2023-07-27)
Field: Chemistry — Analytical Chemistry

Application of ATR-FTIR Incorporated with Multivariate Data Analysis for Discrimination and Quantification of Urea as an Adulterant in UHT Milk Urea is naturally present in milk, yet urea is added intentionally to increase milk's nitrogen content and shelf life. In this study, a total of 50 Ultra heat treatment (UHT) milk samples were spiked with known urea concentrations (0-5 <i>w</i>/<i>v</i>%). Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy with principal component analysis (PCA), discriminant analysis (DA), and multiple linear regression (MLR) were used for the discrimination and quantification of urea. The PCA was built using 387 variables with higher FL > 0.75 from the first PCA with cumulative variability (90.036%). Subsequently, the DA model was built using the same variables from PCA and demonstrated the good distinction between unadulterated and adulterated milk, with a correct classification rate of 98% for cross-validation. The MLR model used 48 variables with <i>p</i>-value < 0.05 from the DA model and gave R<sup>2</sup> values greater than 0.90, with RMSE and MSE below 1 for cross-validation and prediction. The DA and MLR models were then validated externally using a test dataset, which shows 100% correct classification, and the <i>t</i>-test result (<i>p</i> > 0.05) indicated that the MLR could determine the percentage of urea in UHT milk within the permission limit (70 mg/mL). In short, the wavenumbers 1626.63, 1601.98, and 1585.5534 cm<sup>-1</sup> are suitable as fingerprint regions for detecting urea in UHT milk. Adulterant ; Urea ; Fourier transform infrared spectroscopy ; Chemistry ; Chromatography ; Multivariate analysis ; Food science ; Multivariate statistics ; Mathematics ; Organic chemistry ; Statistics ; Chemical engineering ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Valentina Rangel-Angarita | Keira E. Mahoney | Catherine Kwon | R. H. Sarker | Taryn M. Lucas | Stacy A. Malaker
Source: JACS Au (article, 2023-09-12)
Field: Chemistry — Spectroscopy

False-Positive Glycopeptide Identification via In-FAIMS Fragmentation High-field asymmetric waveform ion mobility spectrometry (FAIMS) separates glycopeptides in the gas phase prior to mass spectrometry (MS) analysis, thus offering the potential to analyze glycopeptides without prior enrichment. Several studies have demonstrated the ability of FAIMS to enhance glycopeptide detection but have primarily focused on N-glycosylation. Here, we evaluated FAIMS for O-glycoprotein and mucin-domain glycoprotein analysis using samples of varying complexity. We demonstrated that FAIMS was useful in increasingly complex samples as it allowed for the identification of more glycosylated species. However, during our analyses, we observed a phenomenon called "in FAIMS fragmentation" (IFF) akin to in source fragmentation but occurring during FAIMS separation. FAIMS experiments showed a 2- to 5-fold increase in spectral matches from IFF compared with control experiments. These results were also replicated in previously published data, indicating that this is likely a systemic occurrence when using FAIMS. Our study highlights that although there are potential benefits to using FAIMS separation, caution must be exercised in data analysis because of prevalent IFF, which may limit its applicability in the broader field of O-glycoproteomics. Ion-mobility spectrometry ; Glycoproteomics ; Chemistry ; Fragmentation (computing) ; Chromatography ; Mass spectrometry ; Glycopeptide ; Glycoprotein ; Biochemistry ; Glycan ; Computer science Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Analytical Chemistry and Chromatography
Authors: Ruichao Zhu | Jiafu Wang | Chang Ding | Yajuan Han | Yuxiang Jia | Sai Sui | Tianshuo Qiu | Zuntian Chu | Hongya Chen | Bo Feng | Shaobo Qu
Source: Nanophotonics (article, 2023-03-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi‐field‐sensing metasurface with robust self‐adaptive reconfigurability The continuous increase in communication capacity is accompanied by an increase in transmission frequency, which creates new demands on the transmission efficiency in modern. Signal relay transmission can increase the transmission distance, however, conventional repeaters relay the signal in a specified direction, which is difficult to accommodate communication when a receiving device suddenly appears around the repeater. In this work, we propose a new signal transmission repeater, which is implemented by an adaptively reconfigurable multi-beam reflective metasurface based on multispectral detection. The reconfigurable metasurface with varactor diodes is designed and the mapping of phase profiles to voltages is established by polynomial fitting method. Visual, laser, infrared and ultrasonic detectors are used to detect targets in different scenarios. Thus, the detection information is fed back to the reconfigurable metasurface for adaptively multi-beam switching. As verification, the adaptive metasurface repeater was fabricated and measured to verify our design. All the results exhibit consistency with theoretical design. Importantly, this work paves a new way to intelligent metasurfaces and may find applications in intelligent communications, smart home, etc. Reconfigurability ; Field (mathematics) ; Nanomaterials ; Computer science ; Nanotechnology ; Materials science ; Electronic engineering ; Telecommunications ; Engineering ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Fanny C. Liu | Mark E. Ridgeway | Christopher A. Wootton | Alina Theisen | Erin Panczyk | Florian Meier | Melvin A. Park | Christian Bleiholder
Source: Journal of the American Society for Mass Spectrometry (article, 2023-08-28)
Field: Chemistry — Spectroscopy

Top-Down Protein Analysis by Tandem-Trapped Ion Mobility Spectrometry/Mass Spectrometry (Tandem-TIMS/MS) Coupled with Ultraviolet Photodissociation (UVPD) and Parallel Accumulation/Serial Fragmentation (PASEF) MS/MS Analysis "Top-down" proteomics analyzes intact proteins and identifies proteoforms by their intact mass as well as the observed fragmentation pattern in tandem mass spectrometry (MS/MS) experiments. Recently, hybrid ion mobility spectrometry-mass spectrometry (IM/MS) methods have gained traction for top-down experiments, either by allowing top-down analysis of individual isomers or alternatively by improving signal/noise and dynamic range for fragment ion assignment. We recently described the construction of a tandem-trapped ion mobility spectrometer/mass spectrometer (tandem-TIMS/MS) coupled with an ultraviolet (UV) laser and demonstrated a proof-of-principle for top-down analysis by UV photodissociation (UVPD) at 2-3 mbar. The present work builds on this with an exploration of a top-down method that couples tandem-TIMS/MS with UVPD and parallel-accumulation serial fragmentation (PASEF) MS/MS analysis. We first survey types and structures of UVPD-specific fragment ions generated in the 2-3 mbar pressure regime of our instrument. Notably, we observe UVPD-induced fragment ions with multiple conformations that differ from those produced in the absence of UV irradiation. Subsequently, we discuss how MS/MS spectra of top-down fragment ions lend themselves ideally for probability-based scoring methods developed in the bottom-up proteomics field and how the ability to record automated PASEF-MS/MS spectra resolves ambiguities in the assignment of top-down fragment ions. Finally, we describe the coupling of tandem-TIMS/MS workflows with UVPD and PASEF-MS/MS analysis for native top-down protein analysis. Chemistry ; Tandem mass spectrometry ; Mass spectrometry ; Fragmentation (computing) ; Tandem ; Photodissociation ; Top-down proteomics ; Ion-mobility spectrometry ; Ultraviolet ; Ion ; Analytical Chemistry (journal) ; Selected reaction monitoring ; Chromatography ; Photochemistry ; Optoelectronics ; Physics Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Yinghui Chai | Yue Yu | Hui Zhu | Zhanming Li | Hao Dong | Hongshun Yang
Source: Current Research in Food Science (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Identification of common buckwheat (Fagopyrum esculentum Moench) adulterated in Tartary buckwheat (Fagopyrum tataricum (L.) Gaertn) flour based on near-infrared spectroscopy and chemometrics Near-infrared spectroscopy (NIRS) presents great potential in the identification of food adulteration due to its advantages of nondestructive, simple, and easy to operate. In this paper, a method based on NIRS and chemometrics was proposed to predict the content of common buckwheat (<i>Fagopyrum esculentum</i> Moench) flour in Tartary buckwheat (<i>Fagopyrum tataricum</i> (L.) Gaertn) flour. Partial least squares regression (PLSR) and support vector regression (SVR) models were used to analyze the spectrum data of adulterated samples and predict the adulteration level. Various preprocessing methods, parameter-optimization methods, and competitive adaptive reweighted sampling (CARS) wavelength-selection methods were used to optimize the model prediction accuracy. The results of PLSR and SVR modeling for predicting of Tartary buckwheat adulteration content were satisfactory, and the correlation coefficients of the optimum identification models were above 0.99. In conclusion, the combinations of NIRS and chemometrics indicated excellent predictive performance and applicability to analyze the adulteration of common buckwheat flour in Tartary buckwheat flour. This work provides a promising method to identify the adulteration of Tartary buckwheat flour and results obtained can give theoretical and data support for adulteration identification of agro-products. Fagopyrum ; Fagopyrum tataricum ; Chemometrics ; Partial least squares regression ; Mathematics ; Food science ; Chemistry ; Botany ; Rutin ; Chromatography ; Statistics ; Biology Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Seed and Plant Biochemistry
Authors: Evangelia Thanou | Frank Koopmans | Débora Pita-Illobre | Remco V. Klaassen | Berna Özer | Ioannis Charalampopoulos | August B. Smit | Ka Wan Li
Source: Cells (article, 2023-04-25)
Field: Chemistry — Spectroscopy

Suspension TRAPping Filter (sTRAP) Sample Preparation for Quantitative Proteomics in the Low µg Input Range Using a Plasmid DNA Micro-Spin Column: Analysis of the Hippocampus from the 5xFAD Alzheimer’s Disease Mouse Model Suspension TRAPping filter (sTRAP) is an attractive sample preparation method for proteomics studies. The sTRAP protocol uses 5% SDS that maximizes protein solubilization. Proteins are trapped on a borosilicate glass membrane filter, where SDS is subsequently removed from the filter. After trypsin digestion, peptides are analyzed directly by LC-MS. Here, we demonstrated the use of a low-cost plasmid DNA micro-spin column for the sTRAP sample preparation of a dilution series of a synapse-enriched sample with a range of 10-0.3 µg. With 120 ng tryptic peptides loaded onto the Evosep LC system coupled to timsTOF Pro 2 mass spectrometer, we identified 5700 protein groups with 4% coefficient of variation (CoV). Comparing other sample preparation protocols, such as the in-gel digestion and the commercial Protifi S-TRAP with the plasmid DNA micro-spin column, the last is superior in both protein and peptide identification numbers and CoV. We applied sTRAP for the analysis of the hippocampal proteome from the 5xFAD mouse model of Alzheimer's disease and their wildtype littermates, and revealed 121 up- and 54 down-regulated proteins. Protein changes in the mutant mice point to the alteration of processes related to the immune system and Amyloid aggregation, which correlates well with the known major Alzheimer's-disease-related pathology. Data are available via ProteomeXchange with the identifier PXD041045. Plasmid ; Trapping ; Proteomics ; DNA ; Materials science ; Column (typography) ; Chromatography ; Suspension (topology) ; Filter (signal processing) ; Analytical Chemistry (journal) ; Chemistry ; Nanotechnology ; Biology ; Computer science ; Biochemistry Advanced Proteomics Techniques and Applications ; Machine Learning in Bioinformatics ; Alzheimer's disease research and treatments
Authors: Pablo Fernández‐Arias | Diego Vergara | Álvaro Antón‐Sancho
Source: Energies (article, 2023-07-05)
Field: Materials Science — Materials Chemistry

Bibliometric Review and Technical Summary of PWR Small Modular Reactors Given the real problem of climate change and the consequent need to reduce greenhouse gas emissions, nuclear energy can be considered a real technological option in the absence of a technology that can supply the population with sufficient electrical energy in a sustainable way. The research and development advances of new nuclear reactor designs are evident in the case of Small Modular Reactor (SMR) technology. Two goals are clear in such a technology: (i) reducing onsite construction costs and time; (ii) promoting economic efficiency through the mass production of nuclear reactors. In view of the interest generated by this technology, a technical summary of PWR-SMR design is included in this paper, utilizing the scientific method based on: (i) a bibliometric review of scientific publications related to SMRs; and (ii) a technical analysis of aspects of the different PWR-SMR designs. The results obtained in the present research show a growing interest on the part of the scientific community in research on PWR reactors integrated within SMR designs. Few countries are doing research in this area; however, those that are doing so have achieved greater technological advances in their designs, resulting in greater technological variety and a higher degree of maturity. Modular design ; Greenhouse gas ; Nuclear reactor ; Population ; Environmental science ; Computer science ; Engineering ; Nuclear engineering Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Nuclear reactor physics and engineering
Authors: Yiwen Cao | Juan Zhong | Zhongke Dai | You Wang | Yuli Fu | Fa Zhou | Jianhan Huang | You‐Nian Liu
Source: Industrial & Engineering Chemistry Research (article, 2023-09-05)
Field: Materials Science — Materials Chemistry

Multiple Phenolic Hydroxyl-Modified Hyper-Crosslinked Polymers and Their Efficient Adsorptive Removal of <i>o-</i>Nitrophenol from Water Herein, three multiple phenolic hydroxyl aromatic compounds, namely, p-dihydroxybenzene (PD), 1,3,5-trihydroxybenzene (TB), and gallic acid (GA), were applied as the chemical modifiers and incorporated into initial polymers via nucleophilic substitution, hence creating intermediates with different phenolic hydroxyls (−OH). Thereafter, Friedel–Crafts alkylation resulted in multiple phenolic −OH-modified hyper-cross-linked polymers (HCPs), namely, PS–PD-DCE, PS-TB-DCE, and PS-GA-DCE. The final polymers exhibited a high Brunauer–Emmett–Teller (BET) surface area (SBET: 504–573 m2/g), large pore volume (Vtotal: 0.48–0.54 cm3/g), and plentiful phenolic −OH (acidic exchange capacity: 1.2–2.6 mmol/g). The adsorption experiments revealed that PS-GA-DCE with the highest phenolic −OH was the most efficient adsorbent for the adsorption of o-nitrophenol from aqueous solutions, and the predicted maximum capacity (qmax) at 298 K was 1052 mg/g according to the Langmuir model, surpassing the data of most synthetic adsorbents in previous studies. The micropore diffusion model and the intraparticle diffusion model effectively elucidated the kinetic data. 5% of sodium hydroxide desorbed o-nitrophenol from the polymers completely, and the equilibrium capacity dropped to 85.5% after five repeated adsorption–desorption cycles. The adsorption mechanism revealed that hydrogen bonding was primarily responsible for the adsorption, with micropore filling serving as an additional contributing factor. These results provide valuable insights into the synthesis and application of chemically modified polymers for the enhanced adsorption performance. Adsorption ; Chemistry ; Microporous material ; Desorption ; Aqueous solution ; Polymer ; Langmuir adsorption model ; Nitrophenol ; Langmuir ; Sodium hydroxide ; Organic chemistry ; Catalysis Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: C.S. Dhanya | Willi Paul | M.R. Rekha | Roy Joseph
Source: Journal of Molecular Liquids (article, 2023-03-30)
Field: Chemistry — Inorganic Chemistry

Solid lipid nanoparticles of lauric Acid: A prospective drug carrier for oral drug delivery Solid lipid nanoparticle ; Lauric acid ; Chemistry ; Paracellular transport ; Zeta potential ; Drug carrier ; Drug delivery ; Poloxamer ; Chromatography ; Fatty acid ; Nanoparticle ; Biochemistry ; Permeability (electromagnetism) ; Materials science ; Nanotechnology ; Organic chemistry ; Membrane Coconut Research and Applications ; Essential Oils and Antimicrobial Activity ; Food Chemistry and Fat Analysis
Authors: Qingmei Wen | Lei Zhang | Yilu Chen | Yi Su | Jingmou Yu | Pu Chen | Tao Zheng
Source: Sustainability (article, 2023-11-17)
Field: Materials Science — Biomaterials

Novel Applications of Silk Proteins Based on Their Interactions with Metal Ions Silk secreted by Bombyx mori L. silkworm has become one of the most important biomaterials, due to its excellent biocompatibility, controllable biodegradability, superior processability, and unique mechanical properties. Silk fibroin and sericin, as the two components of silk, contain abundant polar functional groups, and thus can bind metal ions through electrostatic interaction and chelation. Based on this binding, silk proteins not only can be used to fabricate ecofriendly and efficient adsorbents to remove heavy metals from waterbodies, but also can synthesize metal nanostructures (nanoparticles or nanoclusters) to form silk/metal composites with amazing optical or electrochemical characteristics. This binding also can be manipulated to optimize silk’s performance. This review focuses on discussing and summarizing advances in the use of silk fibroin and sericin for heavy metal ion-contaminated water remediation, biosensing materials, and electrochemical materials from the perspective of the interaction between silk proteins and metal ions. The performance enhancement of silk using metal ions is also analyzed. Moreover, the silk proteins’ interactions with metal ions and related structural features that contribute to the above sustainable applications are illustrated to lay a theoretical foundation. This review will favor the expansion of the applications of silk in both the traditional textile field and new biomaterials. Sericin ; SILK ; Fibroin ; Metal ions in aqueous solution ; Materials science ; Bombyx mori ; Nanotechnology ; Metal ; Nanocomposite ; Biocompatibility ; Chemistry ; Composite material ; Metallurgy Silk-based biomaterials and applications ; Polymer Surface Interaction Studies ; Antimicrobial Peptides and Activities