jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Na Wu | Chu Zhang | Xiulin Bai | Xiaoyue Du | Yong He
Source: Molecules (article, 2018-10-31)
Field: Chemistry — Analytical Chemistry

Discrimination of Chrysanthemum Varieties Using Hyperspectral Imaging Combined with a Deep Convolutional Neural Network Rapid and accurate discrimination of <i>Chrysanthemum</i> varieties is very important for producers, consumers and market regulators. The feasibility of using hyperspectral imaging combined with deep convolutional neural network (DCNN) algorithm to identify <i>Chrysanthemum</i> varieties was studied in this paper. Hyperspectral images in the spectral range of 874⁻1734 nm were collected for 11,038 samples of seven varieties. Principal component analysis (PCA) was introduced for qualitative analysis. Score images of the first five PCs were used to explore the differences between different varieties. Second derivative (2nd derivative) method was employed to select optimal wavelengths. Support vector machine (SVM), logistic regression (LR), and DCNN were used to construct discriminant models using full wavelengths and optimal wavelengths. The results showed that all models based on full wavelengths achieved better performance than those based on optimal wavelengths. DCNN based on full wavelengths obtained the best results with an accuracy close to 100% on both training set and testing set. This optimal model was utilized to visualize the classification results. The overall results indicated that hyperspectral imaging combined with DCNN was a very powerful tool for rapid and accurate discrimination of <i>Chrysanthemum</i> varieties. The proposed method exhibited important potential for developing an online <i>Chrysanthemum</i> evaluation system. Hyperspectral imaging ; Convolutional neural network ; Artificial intelligence ; Deep learning ; Pattern recognition (psychology) ; Computer science Spectroscopy and Chemometric Analyses ; Remote-Sensing Image Classification ; Advanced Chemical Sensor Technologies
Authors: Dong‐Xu Xue | Amandine Cadiau | Łukasz J. Weseliński | Hao Jiang | Prashant M. Bhatt | Aleksander Shkurenko | Łukasz Wojtas | Zhijie Chen | Youssef Belmabkhout | Karim Adil | Mohamed Eddaoudi
Source: Chemical Communications (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

Topology meets MOF chemistry for pore-aperture fine tuning: <b>ftw</b>-MOF platform for energy-efficient separations <i>via</i> adsorption kinetics or molecular sieving Correction for 'Topology meets MOF chemistry for pore-aperture fine tuning: ftw-MOF platform for energy-efficient separations via adsorption kinetics or molecular sieving' by Dong-Xu Xue et al., Chem. Commun., 2018, DOI: 10.1039/c8cc03841d. Adsorption ; Kinetics ; Chemical engineering ; Topology (electrical circuits) ; Materials science ; Nanotechnology ; Chemistry ; Physical chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Membrane Separation and Gas Transport
Authors: Chaoyu Liang | Heping Wang | Min Zhang | Wei Cheng | Zihuang Li | Junpeng Nie | Gan Liu | Daizheng Lian | Zhenhua Xie | Laiqiang Huang | Xiaowei Zeng
Source: Journal of Colloid and Interface Science (article, 2018-04-16)
Field: Materials Science — Biomaterials

Self-controlled release of Oxaliplatin prodrug from d-α-tocopheryl polyethylene glycol 1000 succinate (TPGS) functionalized mesoporous silica nanoparticles for cancer therapy Oxaliplatin ; Prodrug ; Mesoporous silica ; Polyethylene glycol ; Chemistry ; Controlled release ; In vivo ; Drug delivery ; Pharmacology ; Mesoporous material ; Combinatorial chemistry ; Nanotechnology ; Cancer ; Materials science ; Organic chemistry ; Biochemistry ; Medicine ; Biology Nanoparticle-Based Drug Delivery ; Mesoporous Materials and Catalysis ; Nanoplatforms for cancer theranostics
Authors: Ty Christoff‐Tempesta | Andrew J. Lew | Julia H. Ortony
Source: Gels (review, 2018-05-03)
Field: Materials Science — Biomaterials

Beyond Covalent Crosslinks: Applications of Supramolecular Gels Traditionally, gels have been defined by their covalently cross-linked polymer networks. Supramolecular gels challenge this framework by relying on non-covalent interactions for self-organization into hierarchical structures. This class of materials offers a variety of novel and exciting potential applications. This review draws together recent advances in supramolecular gels with an emphasis on their proposed uses as optoelectronic, energy, biomedical, and biological materials. Additional special topics reviewed include environmental remediation, participation in synthesis procedures, and other industrial uses. The examples presented here demonstrate unique benefits of supramolecular gels, including tunability, processability, and self-healing capability, enabling a new approach to solve engineering challenges. Supramolecular chemistry ; Nanotechnology ; Covalent bond ; Supramolecular polymers ; Materials science ; Soft materials ; Polymer ; Variety (cybernetics) ; Computer science ; Chemistry ; Molecule ; Organic chemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Hydrogels: synthesis, properties, applications
Authors: Gloria Tabacchi
Source: ChemPhysChem (review, 2018-03-24)
Field: Chemistry — Inorganic Chemistry

Supramolecular Organization in Confined Nanospaces Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans have learnt pretty well how to make ordered empty nanocontainers, and to get useful products out of them. When such an order is imparted to molecules, new properties may appear, often yielding advanced applications. This review illustrates how the organized void space inherently present in various materials: zeolites, clathrates, mesoporous silica/organosilica, and metal organic frameworks (MOF), for example, can be exploited to create confined, organized, and self-assembled supramolecular structures of low dimensionality. Features of the confining matrices relevant to organization are presented with special focus on molecular-level aspects. Selected examples of confined supramolecular assemblies - from small molecules to quantum dots or luminescent species - are aimed to show the complexity and potential of this approach. Natural confinement (minerals) and hyperconfinement (high pressure) provide further opportunities to understand and master the atomistic-level interactions governing supramolecular organization under nanospace restrictions. Supramolecular chemistry ; Nanotechnology ; Confined space ; Curse of dimensionality ; Mesoporous material ; Materials science ; Molecule ; Metal-organic framework ; Chemical physics ; Computer science ; Chemistry ; Physical chemistry ; Organic chemistry ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Laura Castoldi | Serena Monticelli | Raffaele Senatore | Laura Ielo | Vittorio Pace
Source: Chemical Communications (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Homologation chemistry with nucleophilic α-substituted organometallic reagents: chemocontrol, new concepts and (solved) challenges The transfer of a reactive nucleophilic CH2X unit into a preformed bond enables the introduction of a fragment featuring the exact and desired degree of functionalization through a single synthetic operation. The instability of metallated α-organometallic species often poses serious questions regarding the practicability of using this conceptually intuitive and simple approach for forming C-C or C-heteroatom bonds. A deep understanding of processes regulating the formation of these nucleophiles is a precious source of inspiration not only for successfully applying theoretically feasible transformations (i.e. determining how to employ a given reagent), but also for designing new reactions which ultimately lead to the introduction of molecular complexity via short experimental sequences. Nucleophile ; Reagent ; Chemistry ; Heteroatom ; Combinatorial chemistry ; Group 2 organometallic chemistry ; Organometallic chemistry ; Computational chemistry ; Nanotechnology ; Molecule ; Organic chemistry ; Ring (chemistry) ; Materials science ; Catalysis Asymmetric Synthesis and Catalysis ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Patrick A. Rühs | Flavian Storz | Yuly A. López Gómez | Matthias Haug | Peter Fischer
Source: npj Biofilms and Microbiomes (article, 2018-08-28)
Field: Materials Science — Biomaterials

3D bacterial cellulose biofilms formed by foam templating Abstract Bacterial cellulose is a remarkable fibrous structural component of biofilms, as it forms a mechanically strong hydrogel with high water adsorption capabilities. Additionally, bacterial cellulose is biocompatible and therefore of potential interest for skin regeneration and wound healing applications. However, bacterial cellulose produced through conventional production processes at water–air interfaces lack macroporosity control, which is crucial for regenerative tissue applications. Here we demonstrate a straightforward and efficient approach to form a macroporous bacterial cellulose foam by foaming a mannitol-based media with a bacterial suspension of Gluconoacetobacter xylinus . The bacterial suspension foam is stabilized with Cremodan as a surfactant and viscosified with Xanthan preventing water drainage. Further foam stabilization occurs through cellulose formation across the foam network. As bacterial cellulose formation is influenced by the viscosity of the growth media, we fine-tuned the concentration of Xanthan to allow for bacterial cellulose formation while avoiding water drainage caused by gravity. With this simple approach, we were able to design 3D bacterial cellulose foams without any additional processing steps. We argue that this templating approach can further be used to design foamy biofilms for biotechnological approaches, increasing the surface area and therefore the yield by improving the exchange of nutrients and metabolic products. Bacterial cellulose ; Cellulose ; Chemical engineering ; Self-healing hydrogels ; Nanocellulose ; Chemistry ; Biofilm ; Adsorption ; Materials science ; Foam fractionation ; Bacterial growth ; Xanthan gum ; Pulmonary surfactant ; Bacteria ; Composite material ; Rheology ; Organic chemistry Advanced Cellulose Research Studies ; Pickering emulsions and particle stabilization ; Bacterial biofilms and quorum sensing
Authors: Weiming Xue | Xiaoli Liu | He‐Ping Ma | Wensheng Xie | Saipeng Huang | Huiyun Wen | Guangyin Jing | Lingyun Zhao | Xing‐Jie Liang | Haiming Fan
Source: Journal of Materials Chemistry B (article, 2018-01-01)
Field: Materials Science — Biomaterials

AMF responsive DOX-loaded magnetic microspheres: transmembrane drug release mechanism and multimodality postsurgical treatment of breast cancer DOX-loaded magnetic alginate-chitosan microspheres (DM-ACMSs) were developed as a model system to evaluate alternating magnetic field (AMF)-responsive, chemo-thermal synergistic therapy for multimodality postsurgical treatment of breast cancer. This multimodality function can be achieved by the combination of DOX for chemotherapy, with superparamagnetic iron oxide nanoparticles (SPIONs) as magnetic hyperthermia agents and drug release trigger. Both moieties are encapsulated in ACMSs which also allow on-demand drug release. It is demonstrated that the optimized SPION content in DM-ACMSs is about 0.29 mg Fe, at which DM-ACMSs could exhibit the best hyperthermia performance. Under a remote AMF, DM-ACMs can quickly reach a 22.5% cumulative drug release in the tumor site within 10 min upon exposure under AMF, whereas only 0.2% DOX is released in the absence of AMF. Furthermore, a comparison study of AMF and water bath as heating source indicates that the cumulative drug release amount upon AMF exposure is twice that by water bath heating. Further analysis revealed that the AMF stimulated drug release is driven by both thermal and concentration gradient from inside to outside, which can be well-described by the coupling mechanism of mass and heat transfer using the Soret diffusion model. In vitro cytotoxicity tests on MCF-7 breast cancer cells show that the combined therapy based on DM-ACMSs leads to 95.5% cell death, about 1.5-fold and 1.1-fold higher than that of single magnetic hyperthermia or chemotherapy, respectively. The in vivo anti-tumor effect on tumor-bearing mice demonstrates that the residual tumor disappears in 12 days after chemo-thermal synergistic treatment using DM-ACMSs, and there is no recurrence in the entire experiment period (40 days) as compared to 25 days recurrence for single-modality treatment. Our results not only provide an innovative DM-ACMSs system as a stimuli-responsive, synergistic chemo-thermal therapy platform for efficient reduction in the recurrence of breast cancer, but also provide insight into the intricate interplay of the functional components in magnetic hydrogel microspheres. Microsphere ; Drug ; Breast cancer ; Drug delivery ; Materials science ; Targeted drug delivery ; Pharmacology ; Medicine ; Cancer ; Biomedical engineering ; Nanotechnology ; Internal medicine ; Chemical engineering Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Characterization and Applications of Magnetic Nanoparticles
Authors: Dongfeng Dang | Zijie Qiu | Ting Han | Yong Liu | Ming Chen | Ryan T. K. Kwok | Jacky W. Y. Lam | Ben Zhong Tang
Source: Advanced Functional Materials (article, 2018-02-21)
Field: Materials Science — Materials Chemistry

1 + 1 &gt;&gt; 2: Dramatically Enhancing the Emission Efficiency of TPE‐Based AIEgens but Keeping their Emission Color through Tailored Alkyl Linkages Abstract Currently, the development of aggregation‐induced emission (AIE) luminogens (AIEgens) has enabled us to “see” never before seen scenery. However, not all AIEgens exhibit the impressive emission efficiency in aggregated states. Moreover, the emission color of AIEgens can be seriously affected when their performance is improved. Therefore, to overcome this limitation, an efficient method is proposed here through the tailored alkyl linkages to greatly improve the emission efficiency of tetraphenylethene (TPE)‐based AIEgens but retain their emission color. Encouragingly, significantly enhanced emission efficiency is achieved with the quantum yield up to 68.19% and 65.20% for BTPE‐C4 and BTPE‐C8, respectively, in contrast to that of TPE (25.32%), demonstrating the proverb that one plus one is much larger than two (1 + 1 &gt;&gt; 2). Interestingly, when alkyl linkages in skeletons are fine‐tuned, self‐assembled nanorods, nanosheets, and nanofibers are successfully achieved for BTPE‐C1, BTPE‐C4, and BTPE‐C8 in tetrahydrofuran and water system. Also, these developed emissive AIEgens not only exhibit impressive response to the environmental stimuli of mechanical force, viscosity, temperature, and light, but can also be used to dynamically monitor and control the phase‐separated morphology in polymeric blends. Aggregation-induced emission ; Materials science ; Nanorod ; Alkyl ; Tetrahydrofuran ; Nanofiber ; Quantum yield ; Nanotechnology ; Optoelectronics ; Yield (engineering) ; Optics ; Composite material ; Organic chemistry ; Chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Laura Ielo | Saad Touqeer | Alexander Roller | Thierry Langer | Wolfgang Hölzer | Vittorio Pace
Source: Angewandte Chemie International Edition (article, 2018-12-11)
Field: Chemistry — Organic Chemistry

Telescoped, Divergent, Chemoselective C1 and C1‐C1 Homologation of Imine Surrogates: Access to Quaternary Chloro‐ and Halomethyl‐Trifluoromethyl Aziridines A conceptually novel, high-yielding, mono- or bis-homologation was realized with lithium halocarbenoids and enables the one-step, fully chemocontrolled assembly of a new class of quaternary trifluoromethyl aziridines. Trifluoroacetimidoyl chlorides (TFAICs) act as convenient electrophilic platforms, enabling the addition of either one or two homologating elements by simply controlling the stoichiometry of the process. Mechanistic studies highlighted that the homologation event, carried out with two different carbenoids (LiCH<sub>2</sub> Cl and LiCH<sub>2</sub> F), leads to fluoromethyl analogues in which the first nucleophile is employed for constructing the cycle and the second for decorating the resulting molecular architecture. Imine ; Trifluoromethyl ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis Synthesis and Catalytic Reactions ; Fluorine in Organic Chemistry ; Cyclopropane Reaction Mechanisms
Authors: Kenta Itakura | Yoshito Saito | Tetsuhito Suzuki | Naoshi Kondo | Fumiki Hosoi
Source: Horticulturae (article, 2018-12-26)
Field: Chemistry — Analytical Chemistry

Estimation of Citrus Maturity with Fluorescence Spectroscopy Using Deep Learning To produce high-quality citrus, the harvest time of citrus should be determined by considering its maturity. To evaluate citrus maturity, the Brix/acid ratio, which is the ratio of sugar content or soluble solids content to acid content, is one of the most commonly used indicators of fruit maturity. To estimate the Brix/acid ratio, fluorescence spectroscopy, which is a rapid, sensitive, and cheap technique, was adopted. Each citrus peel was extracted, and its fluorescence value was measured. Then, the fluorescent spectrum was analyzed using a convolutional neural network (CNN). In fluorescence spectroscopy, a matrix called excitation and emission matrix (EEM) can be obtained, in which each fluorescence intensity was recorded at each excitation and emission wavelength. Then, by regarding the EEM as an image, the Brix/acid ratio of juice from the flesh was estimated via performing a regression with a CNN (CNN regression). As a result, the Brix/acid ratio absolute error was estimated to be 2.48, which is considerably better than the values obtained by the other methods in previous studies. Hyperparameters, such as depth of layers, learning rate, and the number of filters used for this estimation, could be observed using Bayesian optimization, and the optimization contributed to the high accuracy. Brix ; Fluorescence ; Fluorescence spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Sugar ; Matrix (chemical analysis) ; Spectroscopy ; Biological system ; Maturity (psychological) ; Mathematics ; Chromatography ; Food science ; Biology ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Remote Sensing in Agriculture
Authors: Lisa‐Maria Mauerhofer | Patricia Pappenreiter | Christian Paulik | Arne H. Seifert | Sébastien Bernacchi | Simon K.‐M. R. Rittmann
Source: Folia Microbiologica (review, 2018-11-16)
Field: Materials Science — Biomaterials

Methods for quantification of growth and productivity in anaerobic microbiology and biotechnology Anaerobic microorganisms (anaerobes) possess a fascinating metabolic versatility. This characteristic makes anaerobes interesting candidates for physiological studies and utilizable as microbial cell factories. To investigate the physiological characteristics of an anaerobic microbial population, yield, productivity, specific growth rate, biomass production, substrate uptake, and product formation are regarded as essential variables. The determination of those variables in distinct cultivation systems may be achieved by using different techniques for sampling, measuring of growth, substrate uptake, and product formation kinetics. In this review, a comprehensive overview of methods is presented, and the applicability is discussed in the frame of anaerobic microbiology and biotechnology. Anaerobic exercise ; Industrial microbiology ; Biomass (ecology) ; Biotechnology ; Biology ; Productivity ; Biochemical engineering ; Microorganism ; Anaerobic bacteria ; Population ; Microbiology ; Food science ; Bacteria ; Fermentation ; Ecology ; Engineering Calcium Carbonate Crystallization and Inhibition ; Fluid Dynamics and Mixing ; Minerals Flotation and Separation Techniques
Authors: Florian Meier | Andreas‐David Brunner | Scarlet Koch | Heiner Koch | Markus Lubeck | Michael Krause | Niels Goedecke | Jens Decker | Thomas Kosinski | Melvin A. Park | Nicolai Bache | Ole Hoerning | Jüergen Cox | Oliver Räther | Matthias Mann
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-06-01)
Field: Chemistry — Spectroscopy

Online parallel accumulation − serial fragmentation (PASEF) with a novel trapped ion mobility mass spectrometer ABSTRACT In bottom-up proteomics, peptides are separated by liquid chromatography with elution peak widths in the range of seconds, while mass spectra are acquired in about 100 microseconds with time-of-fight (TOF) instruments. This allows adding ion mobility as a third dimension of separation. Among several formats, trapped ion mobility spectrometry (TIMS) is attractive due to its small size, low voltage requirements and high efficiency of ion utilization. We have recently demonstrated a scan mode termed parallel accumulation – serial fragmentation (PASEF), which multiplies the sequencing speed without any loss in sensitivity (Meier et al. , PMID: 26538118). Here we introduce the timsTOF Pro instrument, which optimally implements online PASEF. It features an orthogonal ion path into the ion mobility device, limiting the amount of debris entering the instrument and making it very robust in daily operation. We investigate different precursor selection schemes for shotgun proteomics to optimally allocate in excess of 100 fragmentation events per second. More than 800,000 fragmentation spectra in standard 120 min LC runs are easily achievable, which can be used for near exhaustive precursor selection in complex mixtures or re-sequencing weak precursors. MaxQuant identified more than 6,400 proteins in single run HeLa analyses without matching to a library, and with high quantitative reproducibility (R &gt; 0.97). Online PASEF achieves a remarkable sensitivity with more than 2,900 proteins identified in 30 min runs of only 10 ng HeLa digest. We also show that highly reproducible collisional cross sections can be acquired on a large scale (R &gt; 0.99). PASEF on the timsTOF Pro is a valuable addition to the technological toolbox in proteomics, with a number of unique operating modes that are only beginning to be explored. Fragmentation (computing) ; Ion-mobility spectrometry ; Mass spectrometry ; Ion ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Computer science Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies