jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tim Offermans | Terry-Hale Wijker | Rita Folcarelli | Rudi Heemskerk | Packo P. Lamers | Maria Proença | Thanh N. Tran | L.M.C. Buydens | Jeroen J. Jansen
Source: Chemometrics and Intelligent Laboratory Systems (article, 2020-12-28)
Field: Chemistry — Analytical Chemistry

ENDBOSS: Industrial endpoint detection using batch-specific control spaces of spectroscopic data (Bio)chemical industrial batch reactions have to be terminated timely, to prevent waste of resources and decreased production quality due to prolonging the production when the (primary) reaction has already finished. Approaches for detecting endpoints on off-line and/or on-line analysis exist, but may be inaccurate for productions with high batch-to-batch variations. In this study, we present a novel multi-step strategy for endpoint detection named ENDBOSS (ENdpoint Detection using Batch-specific cOntrol Spaces of Spectroscopic data). This strategy is designed to have higher robustness against batch-to-batch variation than endpoint detection methods reported in literature and to be implemented for on-line monitoring. We demonstrate ENDBOSS on three industrially relevant reactions with high batch variations. A method for optimizing the settings of ENDBOSS for a given production process is proposed and demonstrated. The correlations between detected and reference endpoint were validated to be 0.96, 0.80 and 0.18 for the three demonstrator reactions. ENDBOSS has high performance for two reactions. For the third reaction, the size of the dataset was too limited, indicating that ENDBOSS does benefit from quantitative integration with strategic data collection. ENDBOSS is furthermore shown to outperform endpoint detection methods currently reported in literature for all demonstrator reactions. Computer science ; Batch production ; Process engineering ; Robustness (evolution) ; Batch processing ; Chemistry ; Operations management ; Engineering Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Water Quality Monitoring and Analysis
Authors: Harrison Specht | Nikolai Slavov
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-08-24)
Field: Chemistry — Spectroscopy

Optimizing accuracy and depth of protein quantification in experiments using isobaric carriers The isobaric carrier approach, which combines small isobarically-labeled samples with a larger isobarically-labeled carrier sample, is finding diverse applications in ultrasensitive mass-spectrometry analysis of very small samples, such as single cells. To enhance the growing use of isobaric carriers, we characterized the trade-offs of using isobaric carriers in controlled experiments with complex human proteomes. The data indicate that isobaric carriers directly enhances peptide sequence identification without simultaneously increasing the number of protein copies sampled from small samples. The results also indicate strategies for optimizing the amount of isobaric carrier and analytical parameters, such as ion accumulation time, for different priorities such as improved quantification or increased number of identified proteins. Balancing these trade-offs enables adapting isobaric carrier experiments to different applications, such as quantifying proteins from limited biopsies or organoids, building single-cell atlases, or modeling protein networks in single cells. In all cases, the reliability of protein quantification should be estimated and incorporated in all subsequent analysis. We expect that these guidelines will aid in explicit incorporation of the characterized trade-offs in experimental designs and transparent error propagation in data analysis. Abstract Figure Isobaric process ; Isobaric labeling ; Computer science ; Biological system ; Identification (biology) ; Proteome ; Data mining ; Mass spectrometry ; Chemistry ; Bioinformatics ; Chromatography ; Physics ; Biology ; Thermodynamics ; Tandem mass spectrometry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Yuchao Yang | Feng Liu | Feng Xi
Source: Advances in Materials Science and Engineering (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Tensile Fracture Behavior of Corroded Pipeline: Part 1—Experimental Characterization The understanding of the axial tensile behavior of environmentally corroded pipelines is of great significance for the design, maintenance, and evaluation of such structures. This article presents some experimental data recorded from 210 tensile tests on pipe, which were corroded from grade of 10% to 70% by electrochemical accelerated corrosion method. The fracture modes show that, for the uncorroded pipe, the fracture frequently occurs in the middle of the specimen and then propagates perpendicular to the loading direction. However, for the corroded pipe, the crack’s position, evolution angle, and path have strong randomness. The comparative analysis based on the macroscopic stress‐strain relationship shows that the rapid decrease of the yield stress, ultimate strength, and strain at the fracture for corroded pipe are correlated with the fracture patterns; i.e., the fracture patterns of pipe are changed from uniform to scattered with the continuous increase of the corrosion rate. The reduction factor based on experimental data is recommended for the consideration of the corrosion effect on the tensile strength of the steel pipe. Discussion on the tensile capacity during the service time is also presented. Materials science ; Ultimate tensile strength ; Fracture (geology) ; Corrosion ; Composite material ; Perpendicular ; Yield (engineering) ; Tensile testing ; Pipeline transport ; Stress (linguistics) ; Structural engineering Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Structural Integrity and Reliability Analysis
Authors: Lihua Yang | Junyi Ma | Hou Chunjing | Xiaofei Lü | Yan Huiqiang | Weibao Kong | Deng Yu
Source: Journal of Oleo Science (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Evolution of Phenotypic Traits and Main Functional Components in the Fruit of ‘Chenggu-32’ Olives (&lt;i&gt;Olea europaea&lt;/i&gt; L.) Cultivated in Longnan (China) China has taken olive cultivation as a significant part of its agricultural development. Longnan city of Gansu province was marked into the world olive distribution map by International Olive Oil Council in 1998. However, so far, little research has been done on the growth and development stages of Chinese olives. The objective of this study was to investigate the dynamics changes of several quality characteristics of olive oil at different sampling times. Olive fruit of 'Chenggu-32' grown in Longnan were harvested at twenty-four time periods and used for determination of phenotypic traits and oil quality characteristics: total polyphenols and flavonoids contents, as well as fatty acid composition by using Gas Chromatography-Mass Spectrometer (GC-MS) and analysed by using Principal Components Analysis (PCA). Towards maturation, fruit moisture content decreased while oil content increased. Levels of both total flavonoids and total polyphenols contents slightly decreased first then increased. The ratio of unsaturated to saturated fatty acids was close to three. The ratio of monounsaturated fatty acids (MUFA)/ polyunsaturated fatty acids (PUFA) was from 2.28 to 4.05. The oleic acid (C18:1)/linoleic acid (C18:2) ratio was varied between 5.23 and 10.67 according to different sampling dates. The olive oil had lower oleic acid (C18:1) levels, higher linoleic acid (C18:2), linolenic acid (C18:3), and palmitic acid (C16:0) levels compared to Codex values (2017) in some periods, which is the characteristics fatty acid composition of 'Chenggu-32' variety in Longnan, China. Oleic acid ; Olea ; Linoleic acid ; Polyunsaturated fatty acid ; Food science ; Fatty acid ; Palmitic acid ; Linolenic acid ; Biology ; Polyphenol ; Botany ; Horticulture ; Chemistry ; Biochemistry ; Antioxidant Edible Oils Quality and Analysis ; Horticultural and Viticultural Research ; Nuts composition and effects
Authors: I. F Radzi | N H Nik | N. Rameli | Azrul Mohd Ariffin | M. S. Abd Rahman | Mizanur Rahman | Mohamad Radzi Ahmad | Ali Syari’ati Mohd Salleh
Source: Indonesian Journal of Electrical Engineering and Computer Science (article, 2020-02-01)
Field: Materials Science — Materials Chemistry

Partial discharge detection device using ultrasonic sensor on medium voltage XLPE cable &lt;span&gt;There are many methods that have been studied by earlier researchers in order to detect the acoustic properties of Partial Discharge (PD) emitted by PD sources. One of the methods known as ultrasonic sensing on medium voltage Cross-Linked Polyethylene (XLPE) cable was adopted to detect partial discharges on commercial applications, usually by using Acoustic Emission (AE) sensors. This paper presents the processes of designing a PD sensor to detect the acoustic properties of the partial discharges on medium voltage XLPE cable. This PD sensor method works by detecting the partial discharges occurred at the joint of the cable which can act as an early warning device to help minimize the repair and maintenance costs of degrading cable. Result of the experiment shows the complete design of the prototype device, the device after fabrication and the functionality of the device. This design of the prototype can be beneficial for future uses in designing cost efficient and smaller sized PD detection devices. By positioning the sensor in horizontal position directly to the source of PD on the cable, the sensor will be able to detect acoustic properties of PD, by picking up the frequencies beyond 40 kHz. By varying the voltage applied values, a design of experiment (DOE) is carried out accordingly. Result of the experiment shows that the prototype device is functioning as expected, and hence this finding will be very useful to the consumers of power industries as the sensor device can serve as an alternative device to the commercialized PD sensing devices which are bulky and expensive.&lt;/span&gt; Partial discharge ; Ultrasonic sensor ; Voltage ; Acoustic emission ; Power cable ; Cross-linked polyethylene ; High voltage ; Electrical engineering ; Power (physics) ; Computer science ; Materials science ; Engineering ; Electronic engineering ; Acoustics ; Polyethylene High voltage insulation and dielectric phenomena
Authors: Ahmed M. Ibrahim | Hassan A. M. Hendawy | Wаfаа S. Hаssаn | Abdalla Shalaby | Manal S. Elmasry
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2020-04-08)
Field: Chemistry — Analytical Chemistry

Determination of terazosin in the presence of prazosin: Different state-of-the-art machine learning algorithms with UV spectroscopy Chemistry ; Mean squared error ; Terazosin ; Linear regression ; Machine learning ; Artificial neural network ; Correlation coefficient ; Chemometrics ; Linear model ; Artificial intelligence ; Algorithm ; Statistics ; Mathematics ; Chromatography ; Computer science Spectroscopy and Chemometric Analyses ; Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety
Authors: Gregory E. Fernandes | Ya‐Wen Chang | Akash Sharma | Sarah Tutt
Source: Sensors (article, 2020-08-11)
Field: Chemistry — Spectroscopy

One-Step Assembly of Fluorescence-Based Cyanide Sensors from Inexpensive, Off-The-Shelf Materials We report a simple and versatile approach to assemble sensitive and selective fluorescence "turn-on" sensors for cyanide by combining three off-the-shelf materials; namely fluorescent dye, 1-vinyl imidazole polymer, and cupric chloride. The cyanide-sensing species is a non-fluorescent fluorophore-polymer-Cu<sup>2+</sup> complex; which forms as a result of the imidazole polymer's ability to bind both fluorophore and fluorescence quencher (Cu<sup>2+</sup>). Cyanide removes Cu<sup>2+</sup> from these complexes; thereby "turning-on" sensor fluorescence. These sensors are water-soluble and have a detection limit of ~2.5 μM (CN<sup>-</sup>) in water. Our ternary complex-based sensing approach also enables facile emission tuning; we demonstrate the convenient, synthesis-free preparation of blue and green-emitting sensors using distyrylbiphenyl and fluorescein fluorophores, respectively. Furthermore; these ternary complexes are easily immobilized using agarose to create cyanide-sensing hydrogels; which are then used in a simple; novel microdiffusion apparatus to achieve interference-free cyanide analysis of aqueous media. The present study provides an inexpensive approach for portable; interference-free cyanide detection. Fluorophore ; Cyanide ; Fluorescence ; Ternary operation ; Chemistry ; Ternary complex ; Imidazole ; Detection limit ; Polymer ; Aqueous solution ; Inorganic chemistry ; Organic chemistry ; Chromatography ; Computer science Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Sulfur Compounds in Biology
Authors: Lindsay Ferguson | Sanjib Bhakta | Keith R. Fox | Geoffrey Wells | Federico Brucoli
Source: Molecules (article, 2020-03-10)
Field: Chemistry — Organic Chemistry

Synthesis and Biological Evaluation of a Novel C8-Pyrrolobenzodiazepine (PBD) Adenosine Conjugate. A Study on the Role of the PBD Ring in the Biological Activity of PBD-Conjugates Here we sought to evaluate the contribution of the PBD unit to the biological activity of PBD-conjugates and, to this end, an adenosine nucleoside was attached to the PBD A-ring C8 position. A convergent approach was successfully adopted for the synthesis of a novel C8-linked pyrrolo(2,1-<i>c</i>)(1,4)benzodiazepine(PBD)-adenosine(ADN) hybrid. The PBD and adenosine (ADN) moieties were synthesized separately and then linked through a pentynyl linker. To our knowledge, this is the first report of a PBD connected to a nucleoside. Surprisingly, the compound showed no cytotoxicity against murine cells and was inactive against <i>Mycobacterium aurum</i> and <i>M. bovis</i> strains and did not bind to guanine-containing DNA sequences, as shown by DNase I footprinting experiments. Molecular dynamics simulations revealed that the PBD-ADN conjugate was poorly accommodated in the DNA minor groove of two DNA sequences containing the AGA-PBD binding motif, with the adenosine moiety of the ligand preventing the covalent binding of the PBD unit to the guanine amino group of the DNA duplex. These interesting findings shed further light on the ability of the substituents attached at the C8 position of PBDs to affect and modulate the biological and biophysical properties of PBD hybrids. Adenosine ; Nucleoside ; Conjugate ; Stereochemistry ; DNA ; Linker ; Guanine ; Chemistry ; Footprinting ; Biological activity ; Biochemistry ; Cytotoxicity ; In vitro ; Nucleotide ; Gene Synthesis and pharmacology of benzodiazepine derivatives ; Cancer therapeutics and mechanisms ; HIV/AIDS drug development and treatment
Authors: Jason Ewanicki | William Kim | Wei Wang
Source: Magnetic Resonance in Chemistry (article, 2020-04-16)
Field: Chemistry — Spectroscopy

<sup>2</sup> H SOLCOR: A novel tool for reducing volume variation as a source of error in external standard quantitative NMR Tube to tube volume difference presents a challenge in obtaining correct external standard quantitative NMR (esqNMR) results. Deuterium (<sup>2</sup> H) NMR is easily observable, intrinsically quantitative, present in all samples, free of interfering signals, and insensitive to probe tune/match and sample saltiness. These properties make <sup>2</sup> H peak integral an ideal parameter in esqNMR for correcting volume differences between the reference standard and analyte. We demonstrate a novel and practical technique abbreviated as "<sup>2</sup> H SOLCOR" (<sup>2</sup> H SOLvent CORrected), where the <sup>2</sup> H peak integral from the solvent is used as a universal internal standard to correct volume variations in NMR tubes, thereby improving accuracy and precision of esqNMR method. Herein, this simple yet effective technique is described, and practical considerations for successful implementation are presented. <sup>2</sup> H SOLCOR can be applied anywhere esqNMR is used, including where precious samples need to be accurately quantified for qualification as an authentic analytical standard. Chemistry ; Volume (thermodynamics) ; Analyte ; Deuterium ; Solvent ; Analytical Chemistry (journal) ; Proton NMR ; Ideal (ethics) ; Chromatography ; Thermodynamics ; Physics ; Stereochemistry ; Nuclear physics Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Advanced MRI Techniques and Applications
Authors: Yu Gu | Zongtao Wang | Honghong Gong | Mao Chen
Source: Polymer Chemistry (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Investigations into CTA-differentiation-involving polymerization of fluorous monomers: exploitation of experimental variances in fine-tuning of molecular weights Condition and substrate effects on CTA-differentiation-involving polymerization were explored for logical control of molecular weight. Monomer ; Polymerization ; Substrate (aquarium) ; Chemistry ; Polymer chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Polymer ; Biology Advanced Polymer Synthesis and Characterization ; Photopolymerization techniques and applications ; Mass Spectrometry Techniques and Applications
Authors: Edgar Peris | Raúl Porcar | María Maciá | Jesús Alcázar | Eduardo Garcı́a-Verdugo | Santiago V. Luis
Source: Beilstein Journal of Organic Chemistry (article, 2020-08-06)
Field: Chemistry — Organic Chemistry

Synergy between supported ionic liquid-like phases and immobilized palladium N-heterocyclic carbene–phosphine complexes for the Negishi reaction under flow conditions The combination of supported ionic liquids and immobilized NHC-Pd-RuPhos led to active and more stable systems for the Negishi reaction under continuous flow conditions than those solely based on NHC-Pd-RuPhos. The fine tuning of the NHC-Pd catalyst and the SILLPs is a key factor for the optimization of the release and catch mechanism leading to a catalytic system easily recoverable and reusable for a large number of catalytic cycles enhancing the long-term catalytic performance. Chemistry ; Negishi coupling ; Ionic liquid ; Carbene ; Phosphine ; Catalysis ; Palladium ; Combinatorial chemistry ; Flow chemistry ; Continuous flow ; Organic chemistry ; Biochemical engineering Catalytic Cross-Coupling Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Sulfur-Based Synthesis Techniques
Authors: Chaoran Li | Xidong Chen | Dongxiang Wu | Yaguang Zhu | Hailang Qin | Jerzy T. Sadowski | Guangwen Zhou
Source: Acta Materialia (article, 2020-10-07)
Field: Materials Science — Materials Chemistry

Non-compact oxide-island growth induced by surface phase transition of the intermetallic NiAl during vacuum annealing Materials science ; Nial ; Oxide ; Intermetallic ; Annealing (glass) ; Low-energy electron microscopy ; Chemical physics ; Surface energy ; Kinetic Monte Carlo ; Chemical engineering ; Electron microscope ; Metallurgy ; Monte Carlo method ; Composite material ; Optics ; Alloy ; Chemistry Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions ; Advanced Chemical Physics Studies
Authors: Carla Rizzo | Salvatore Marullo | Marta Feroci | Vincenza Accurso | Francesca D’Anna
Source: Dyes and Pigments (article, 2020-11-30)
Field: Materials Science — Materials Chemistry

Insights into the effect of the spacer on the properties of imidazolium based AIE luminogens Ionic liquid ; Differential scanning calorimetry ; Cyclic voltammetry ; Thermogravimetric analysis ; Gravimetric analysis ; Chemistry ; Fluorescence ; Aggregation-induced emission ; Phase (matter) ; Conjugated system ; Supramolecular chemistry ; Ionic bonding ; Imidazole ; Chemical engineering ; Electrochemistry ; Organic chemistry ; Polymer ; Physical chemistry ; Molecule ; Ion ; Electrode Luminescence and Fluorescent Materials ; Fluorine in Organic Chemistry ; Organic Light-Emitting Diodes Research
Authors: Ahmad Ahmad | Bizuneh Workie | Ahmed A. Mohamed
Source: Surfaces (article, 2020-04-29)
Field: Chemistry — Organic Chemistry

Diazonium Gold Salts as Novel Surface Modifiers: What Have We Learned So Far? The challenges of diazonium salts stabilization have been overcome by their isolation as metal salts such as tetrachloroaurate(III). The cleavage of molecular nitrogen from diazonium salts even at very low potential or on reducing surfaces by fine tuning the substituents on the phenyl ring expanded their applications as surface modifiers in forensic science, nanomedicine engineering, catalysis and energy. The robustness of the metal–carbon bonding produced from diazonium salts reduction has already opened an era for further applications. The integration of experimental and calculations in this field catalyzed its speedy progress. This review provides a narrative of the progress in this chemistry with stress on our recent contribution, identifies potential applications, and highlights the needs in this emerging field. For these reasons, we hope that this review paper serves as motivation for others to enter this developing field of surface modification originating from diazonium salts. Catalysis ; Chemistry ; Nanotechnology ; Nanomedicine ; Surface modification ; Combinatorial chemistry ; Robustness (evolution) ; Metal ; Materials science ; Organic chemistry ; Nanoparticle Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques ; Surface Chemistry and Catalysis
Authors: Xuelong Liu | Yan Long | Songbin Liu | Qiqing Li | Bo Zhou
Source: Optik (article, 2020-02-12)
Field: Materials Science — Materials Chemistry

Controllable synthesis of ultrasmall core-shell hexagonal upconversion nanoparticles towards full-color output Materials science ; Nanoparticle ; Lanthanide ; Photon upconversion ; Nanotechnology ; Nanomaterials ; Doping ; Luminescence ; Ion ; Optoelectronics ; Chemistry Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Taku Ohtomi | Sayuri L. Higashi | Daisuke Mori | Aya Shibata | Yoshiaki Kitamura | Masato Ikeda
Source: Peptide Science (article, 2020-10-06)
Field: Materials Science — Biomaterials

Effect of side chain phenyl group on the self‐assembled morphology of dipeptide hydrazides Abstract We report self‐assembled nanostructures of dipeptides hydrazides, in which alanine and/or phenylalanine are employed as components to investigate the effect of the side chain phenyl group on the morphology of self‐assembled nanostructures. We demonstrated that the dimensions of the self‐assembled nanostructures can vary from 1D (fiber and tubular) to 2D (sheet) solely by adjusting the position of the side chain phenyl group in the simple molecular scaffold of the dipeptide hydrazides. This study highlights the significance and potential of systematic investigations for fine‐tuning the morphology of aqueous self‐assembled structures of the dipeptide hydrazides with the aim of exploring functional soft nanomaterials. Dipeptide ; Side chain ; Self-assembly ; Chemistry ; Morphology (biology) ; Phenylalanine ; Group (periodic table) ; Stereochemistry ; Nanotechnology ; Peptide ; Organic chemistry ; Materials science ; Amino acid ; Polymer ; Biochemistry Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Luminescence and Fluorescent Materials