jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Samuel H. Newman-Stonebraker | Sleight R. Smith | Julia E. Borowski | Ellyn Peters | Tobias Gensch | Heather C. Johnson | Matthew S. Sigman | Abigail G. Doyle
Source: ChemRxiv (preprint, 2021-05-12)
Field: Materials Science — Materials Chemistry

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification Statistical analysis of reaction data with molecular descriptors can enable chemists to identify reactivity cliffs that result from a mechanistic dependence on a specific structural feature. In this study, we develop a broadly applicable and quantitative classification workflow that identifies reactivity cliffs in eleven Ni- and Pd-catalyzed cross-coupling datasets employing monodentate phosphine ligands. A unique ligand steric descriptor, %Vbur (min), is found to divide these datasets into active and inactive regions at a similar threshold value. Organometallic studies demonstrate that this threshold corresponds to the binary outcome of bisligated versus monoligated metal and that %Vbur (min) is a physically meaningful and predictive representation of ligand structure in catalysis. Taken together, we expect that this strategy will be of broad value in mechanistic investigation of structure-reactivity relationships, while providing a means to rationally partition datasets for data-driven modeling. Reactivity (psychology) ; Steric effects ; Ligand (biochemistry) ; Computer science ; Workflow ; Chemistry ; Data mining ; Stereochemistry ; Database Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Nils Ellendt | B. Clausen | Nicole Wielki | Daniel Meyer | Christina Plump | Heike Sonnenberg | M. Steinbacher | Anastasiya Toenjes
Source: JOM (article, 2021-10-17)
Field: Materials Science — Materials Chemistry

Experimental Methods to Enable High-Throughput Characterization of New Structural Materials Abstract Data-driven methods for developing new structural materials require large databases to identify new materials from known process routes, the resulting microstructures, and their properties. Due to the high number of parameters for such process chains, this can only be achieved with methods that allow high sample throughputs. This paper presents the experimental approach of the "Farbige Zustände" method through a case study. Our approach features a high-temperature drop-on-demand droplet generator to produce spherical micro-samples, which are then heat-treated and subjected to various short-time characterizations, which yield a large number of physical, mechanical, technological, and electrochemical descriptors. In this work, we evaluate achievable throughput rates of this method resulting in material property descriptions per time unit. More than 6000 individual samples could be generated from different steels, heat-treated and characterized within 1 week. More than 90,000 descriptors were determined to specify the material profiles of the different alloys during this time. These descriptors are used to determine the material properties at macro-scale. Characterization (materials science) ; Throughput ; Materials science ; Process engineering ; Process (computing) ; Yield (engineering) ; Work (physics) ; Microstructure ; Generator (circuit theory) ; Sample (material) ; Biological system ; Computer science ; Mechanical engineering ; Nanotechnology ; Composite material ; Engineering ; Thermodynamics ; Power (physics) Machine Learning in Materials Science ; Injection Molding Process and Properties ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Diego Maciel Gerônimo | Sheila Catarina de Oliveira | Frederico Luis Felipe Soares | Patrício Peralta-Zamora | Noemi Nagata
Source: Microchemical Journal (article, 2021-02-09)
Field: Chemistry — Analytical Chemistry

Determination of main raw material source in bar soaps using mid-infrared spectroscopy combined with classification tools Raw material ; Principal component analysis ; Partial least squares regression ; Context (archaeology) ; Near-infrared spectroscopy ; Chemometrics ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Biochemical engineering ; Mathematics ; Chemistry ; Machine learning ; Engineering Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Feifan Yang
Source:  (article, 2021-12-17)
Field: Materials Science — Materials Chemistry

Natural Language Processing Applied on Large Scale Data Extraction from Scientific Papers in Fuel Cells Natural language processing (NLP) has a great potential to help scientists automatically extract information from large-scale text datasets. In this paper, we focus on the process of NLP — including text acquisition, text preprocessing, word embedding training, and named entity recognition — applied on 106,181 abstracts of fuel cell papers. Then we evaluate our trained model on its ability of analogy, use the model to analyze the research trend in fuel cell materials and predict new materials. To the best of our knowledge, it is the first time that NLP has been applied in the field of fuel cells. This data-driven technique is demonstrated to have the potential to promote the discoveries of new fuel cell materials. Computer science ; Extraction (chemistry) ; Scale (ratio) ; Natural (archaeology) ; Natural language processing ; Data science ; Artificial intelligence ; Chemistry ; History ; Archaeology ; Physics Machine Learning in Materials Science
Authors: Nicholas J. Terrill | Andrew J. Dent | B. R. Dobson | Andrew M. Beale | Lisa Allen | Wim Bras
Source: Journal of Physics Condensed Matter (review, 2021-09-03)
Field: Materials Science — Materials Chemistry

Past, present and future—sample environments for materials research studies in scattering and spectroscopy; a UK perspective Small angle x-ray scattering and x-ray absorption fine structure are two techniques that have been employed at synchrotron sources ever since their inception. Over the course of the development of the techniques, the introduction of sample environments for added value experiments has grown dramatically. This article reviews past successes, current developments and an exploration of future possibilities for these two x-ray techniques with an emphasis on the developments in the United Kingdom between 1980-2020. Perspective (graphical) ; Sample (material) ; Scattering ; Synchrotron ; Absorption (acoustics) ; Spectroscopy ; Engineering physics ; Materials science ; Physics ; Optics ; Computer science ; Astronomy X-ray Diffraction in Crystallography ; X-ray Spectroscopy and Fluorescence Analysis ; Advanced X-ray Imaging Techniques
Authors: Kawkab Ali Hussein | Nezar L. Shihab | Bahjat A. Saeed | S Hyuna | F Jacques | L Rebecca | L Mathieu | S Isabelle | J Ahmedin | B Freddie | Ca | C Donavon | A Gary | G Williams | K Stoeber | K Debarshi | K Sanjay | A Vivek | H Ngoc | T Qui | T Quang | N Thi | T Van | Thuc-Huy | G Van | A Mohd | P Ganthala | R Sunitha | C Kumar | K Ahmed | N Bathini | S Tmay | Lale | C Nursel | P Lan | J Wei | W Shang | D Jin | Z Renata | K Magdalena | L Wojciech | W Jerzy | L Chao | P Songlin | L Jie | L Jun | G Daogang | J Feng | L Cheng | L Fangfei | H Xiaojuan | Z Hailong | D Au | Y Dazhi | Z Bao-Ting | L Aiping | G Zhang | R Xana | J Telmo | R David | C Rogrio | C-B Ftima | W Nan | L Jingyang | S Hui | H Honggang | L Hongli | C Wei | C Richard | H Nigel | H Chan | S Hanbin | D Thamani | V Horst | Y Shuguang | P Luca | R Giulio | D Jerome | B Guillaume | B Ralf | F Marc | L Santosh | U Vignesh | R Zsuzsanna | P Pl | T Yan-Ling | Z Xi | Q Yan | P Xiao-Jia | L Bei | Z Xia | L Xiao-Si | X Wei-Lie | W Chun-Ping | M Ze-Wei | F Yun
Source: Biointerface Research in Applied Chemistry (article, 2021-11-19)
Field: Chemistry — Organic Chemistry

Anti-Cancer, Anti-Osteoporosis, and Molecular Docking Studies of Novel Chalcone and Epoxy Chalcone Cancer is a leading cause of death worldwide. Osteoporosis is a bone condition that causes the bones to become porous and lose density. Discovering, searching, and develop for a drug against cancer and at the same time preventing osteoporosis is very important. Chalcone and epoxy have an interest as potential drug candidates due to their easy synthesis. The present study target compounds were screened for potential anti-cancer against different cell lines (HepG2, MDA-MB-231, A375, A549, MCF-7, and HCT116) and anti-osteoporosis against cell line (MC3T3-E1). A new series of compounds evaluation by MTT assay to determine the IC50, and study apoptosis and docking study. The most potent activities were the effects of the compounds CH2, CH3, and CH4 on the MDA-MB-231 cells and those of the compounds CH7 and CH9 on the HepG2. The CH7 compound proved non-cytotoxic but was antiproliferative and caused cell cycle arrest at the G0/G1 and G2/M phases. Also, the CH7, CH9, and E1 compounds displayed excellent anti-osteoporosis activity. The docking analysis showed good binding energy. The compounds CH2, CH3, and CH4 exhibited activity towards MDA-MB-231 cells and CH7 against HepG2, with induced apoptosis and cell cycle arrest, others compounds showed no significant cytotoxic activity. While compounds CH7, CH8, CH9, and E1 showed good toxicity against MC3T3-E1. The molecular docking study revealed that there was evidence of good interactions and the most stable complex for inhibition. Chalcone ; Docking (animal) ; Apoptosis ; Cell cycle checkpoint ; Chemistry ; Cell cycle ; MTT assay ; Cytotoxic T cell ; Cytotoxicity ; Cancer cell ; Pharmacology ; Biochemistry ; Stereochemistry ; Cancer ; Cancer research ; In vitro ; Biology ; Medicine ; Internal medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis of Tetrazole Derivatives
Authors: Sri Hartati Yuliani
Source: International Journal of Applied Pharmaceutics (article, 2021-09-07)
Field: Materials Science — Materials Chemistry

NANOPARTICLE AS THE STRATEGY FOR THE DEVELOPMENT OF SARS-COV-2 ANTIVIRAL DRUGS In just a matter of months, SARS-CoV-2 had spread around the world. Scientists collaborate to solve the problem. The development of antiviral drugs is a challenge in itself due to the rapidly changing nature of the virus. Selection of drug candidates can be done quickly through the repurposing drug method. Broad-spectrum antiviral drugs may be strong candidates for SARS-CoV-2 therapy. Nanotechnology is one solution in the development of antiviral drug delivery systems. The advantages possessed by the nanoparticle system can answer the need for an ideal antiviral drug. This article will focus on the development of nanoparticle preparations as a strategy in handling viruses, including SARS-CoV-2. The selection of article for the current review was searched from specialized databases such as Elsevier, Pubmed, Science Direct, Medscape and other credible databases using the keywords nanoparticle, SARS-CoV-2, Covid-19, drug repurposing, polymeric nanoparticle, micelle, liposome, solid lipid nanoparticle, nanostructured lipid carrier, dendrimer, metallic nanoparticle. The range of articles was 2007–2021. Repurposing ; Nanotechnology ; Coronavirus disease 2019 (COVID-19) ; Drug delivery ; Drug repositioning ; Drug ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Nanoparticle ; Liposome ; Drug development ; 2019-20 coronavirus outbreak ; Chemistry ; Medicine ; Pharmacology ; Virology ; Materials science ; Biology Nanoparticles: synthesis and applications ; SARS-CoV-2 and COVID-19 Research ; Diverse Scientific Research Studies
Authors: Yan Chen | Xudong Wang | Le Huang | Xiaoting Wang | Wei Jiang | Zhen Wang | Peng Wang | Binmin Wu | Tie Lin | Hong Shen | Zhongming Wei | Weida Hu | Xiangjian Meng | Junhao Chu | Jianlu Wang
Source: Research Square (preprint, 2021-01-07)
Field: Materials Science — Materials Chemistry

Ferroelectric-tuned van der Waals heterojunction with band alignment evolution Abstract Van der Waals (vdW) integration with abundant two-dimensional materials provides a broad basis for assembling functional devices. However, band alignment in a specific vdW heterojunction (VHJ) is difficult to tune, restricting its multifunctionality and structural simplicity. Here, we designed a ferroelectric-tuned VHJ (Fe-VHJ) device structure by integrating a GeSe/MoS2 VHJ and poly (vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE))-based ferroelectric polymer. An ultrahigh electric field derived from the ferroelectric polarization that can effectively modulate the band alignment of the GeSe/MoS2 heterojunction. Band alignment transition of the heterojunction from type II to type I was demonstrated. The combination of anisotropic GeSe with MoS2 realised a high-performance polarization-sensitive photodetector exhibiting low dark current of approximately 1.5 pA, quick response of 14 μs, and high detectivity (D*) of 4.7 × 1013 Jones. Dichroism ratios were also enhanced by ferroelectric polarization in a broad-spectrum from visible to near-infrared. The GeSe/MoS2 Fe-VHJ has great potential for multifunctional detection applications in sophisticated light information sensing. More profoundly, the Fe-VHJ structure provides a valid band-engineering approach to creating versatile devices. van der Waals force ; Ferroelectricity ; Heterojunction ; Materials science ; Condensed matter physics ; Optoelectronics ; Physics ; Quantum mechanics ; Dielectric 2D Materials and Applications ; Graphene research and applications ; Mechanical and Optical Resonators
Authors: Marta I. Tarrés-Puertas | José Merino-Millo | Antonio David Dorado Castaño
Source: ICERI proceedings (article, 2021-11-01)
Field: Chemistry — Physical and Theoretical Chemistry

QUÍ-BOT-H2O CHALLENGE: INTEGRATION OF COMPUTATIONAL THINKING WITH CHEMICAL EXPERIMENTATION AND ROBOTICS THROUGH A WEB-BASED PLATFORM FOR EARLY AGES INCLUDING GENDER, INCLUSIVE AND DIVERSITY PATTERNS Information about the paper titled "QUÍ-BOT-H2O CHALLENGE: INTEGRATION OF COMPUTATIONAL THINKING WITH CHEMICAL EXPERIMENTATION AND ROBOTICS THROUGH A WEB-BASED PLATFORM FOR EARLY AGES INCLUDING GENDER, INCLUSIVE AND DIVERSITY PATTERNS" at IATED Digital Library Robotics ; Diversity (politics) ; Artificial intelligence ; Computational thinking ; Computer science ; Robot ; Gender diversity ; World Wide Web ; Human–computer interaction ; Data science ; Sociology ; Management Various Chemistry Research Topics
Authors: Yachmenev, A | Campargue, A | Yurchenko, SN | Küpper, J | Tennyson, J
Source: DESY Publication Database (PUBDB) (Deutsches Elektronen-Synchrotron) (article, 2021-06-07)
Field: Chemistry — Spectroscopy

Electric quadrupole transitions in carbon dioxide Recent advances in high sensitivity spectroscopy have made it possible, in combination with accurate theoretical predictions, to observe, for the first time, very weak electric quadrupole transitions in a polar polyatomic molecule of water. Here, we present accurate theoretical predictions of the complete quadrupole rovibrational spectrum of a non-polar molecule CO2, important in atmospheric and astrophysical applications. Our predictions are validated by recent cavity enhanced absorption spectroscopy measurements and are used to assign few weak features in the recent ExoMars Atmospheric Chemistry Suite mid-infrared spectroscopic observations of the Martian atmosphere. Predicted quadrupole transitions appear in some of the mid-infrared CO2 and water vapor transparency regions, making them important for detection and characterization of the minor absorbers in water- and CO2-rich environments, such as those present in the atmospheres of Earth, Venus, and Mars. Quadrupole ; Atmosphere of Mars ; Mars Exploration Program ; Trace gas ; Spectroscopy ; Water vapor ; Astrobiology ; Martian ; Polar ; Chemical physics ; Atomic physics ; Chemistry ; Physics ; Atmospheric sciences ; Astronomy ; Meteorology Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Advanced Chemical Physics Studies
Authors: Hannah Huckstep | Liam G. Fearnley | Melissa J. Davis
Source: PeerJ (article, 2021-05-25)
Field: Chemistry — Spectroscopy

Measuring pathway database coverage of the phosphoproteome Protein phosphorylation is one of the best known post-translational mechanisms playing a key role in the regulation of cellular processes. Over 100,000 distinct phosphorylation sites have been discovered through constant improvement of mass spectrometry based phosphoproteomics in the last decade. However, data saturation is occurring and the bottleneck of assigning biologically relevant functionality to phosphosites needs to be addressed. There has been finite success in using data-driven approaches to reveal phosphosite functionality due to a range of limitations. The alternate, more suitable approach is making use of prior knowledge from literature-derived databases. Here, we analysed seven widely used databases to shed light on their suitability to provide functional insights into phosphoproteomics data. We first determined the global coverage of each database at both the protein and phosphosite level. We also determined how consistent each database was in its phosphorylation annotations compared to a global standard. Finally, we looked in detail at the coverage of each database over six experimental datasets. Our analysis highlights the relative strengths and weaknesses of each database, providing a guide in how each can be best used to identify biological mechanisms in phosphoproteomic data. Phosphoproteomics ; Bottleneck ; Computer science ; Database ; Phosphorylation ; Protein phosphorylation ; Computational biology ; Data science ; Data mining ; Biology ; Protein kinase A Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Bioinformatics and Genomic Networks
Authors: G. Valle | M. Dell’Omodarme | E. Tognelli
Source: Astronomy and Astrophysics (article, 2021-11-30)
Field: Chemistry — Analytical Chemistry

Robust statistical tools for identifying multiple stellar populations in globular clusters in the presence of measurement errors Context. The finding of multiple stellar populations (MPs), which are defined by patterns in the stellar element abundances, is considered today a distinctive feature of globular clusters. However, while data availability and quality have improved in the past decades, this is not always true for the techniques that are adopted to analyse them, which creates problems of objectivity for the claims and reproducibility. Aims. Using NGC 2808 as test case, we show the use of well-established statistical clustering methods. We focus our analysis on the red giant branch phase, where two data sets are available in the recent literature for low- and high-resolution spectroscopy. Methods. We adopted hierarchical clustering and partition methods. We explicitly addressed the usually neglected problem of measurement errors, for which we relied on techniques that were recently introduced in the statistical literature. The results of the clustering algorithms were subjected to a silhouette width analysis to compare the performance of the split into different numbers of MPs. Results. For both data sets the results of the statistical pipeline are at odds with those reported in the literature. Two MPs are detected for both data sets, while the literature reports five and four MPs from high- and low-resolution spectroscopy, respectively. The silhouette analysis suggests that the population substructure is reliable for high-resolution spectroscopy data, while the actual existence of MP is questionable for the low-resolution spectroscopy data. The discrepancy with literature claims can be explained with the different methods that were adopted to characterise MPs. By means of Monte Carlo simulations and multimodality statistical tests, we show that the often adopted study of the histogram of the differences in some key elements is prone to multiple false-positive findings. Conclusions. The adoption of statistically grounded methods, which adopt all the available information to split the data into subsets and explicitly address the problem of data uncertainty, is of paramount importance to present more robust and reproducible research. Cluster analysis ; Globular cluster ; Silhouette ; Physics ; Astrophysics ; Histogram ; Hierarchical clustering ; Population ; Pattern recognition (psychology) ; Galaxy ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Advanced Statistical Methods and Models
Authors: Michele Lecis | Solène Bardin | C. I. Ciobanu | Luisa Ciobanu
Source: Journal of Magnetic Resonance (article, 2021-12-03)
Field: Materials Science — Materials Chemistry

PEAKIT: A Gaussian Process regression analysis tool for chemical exchange saturation transfer spectra Chemical Exchange Saturation Transfer (CEST) is a powerful technique for metabolic imaging, capable of exploring concentrations in the μM to mM range. However, extracting quantitative information from Z-spectra can be challenging due to the non-CEST contributions present and the limited knowledge about the exchanging pools. The PEAKIT tool is proposed as an alternative approach to quantifying CEST peaks, which requires no prior assumptions about the frequency offset or the underlying shape of the baseline. Specifically, the tool takes as input an experimental Z-spectrum and proceeds to identify peak candidates. After a baseline estimation based on Gaussian Process regression, PEAKIT outputs the chemical shift offsets, the areas, the heights and the statistical significance of the detected peaks. The performance and limitations of the PEAKIT tool are discussed for in vitro and in vivo applications. Biological system ; Gaussian ; Gaussian process ; Saturation (graph theory) ; Spectral line ; Regression ; Offset (computer science) ; Linear regression ; Chemistry ; Computer science ; Analytical Chemistry (journal) ; Nuclear magnetic resonance ; Statistical physics ; Statistics ; Machine learning ; Physics ; Mathematics ; Computational chemistry ; Chromatography Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies
Authors: Rachel M. Roller | Saichon Sumantakul | Michelle T. Tran | Andrea Van Wyk | Jessica Zinna | Destiny Donelson | Sarah G. Finnegan | Gregory D. Foley | Olivia R. Frechette | Jessica Gaetgens | Jia-Ni Jing | Katheryn C. Rinaolo | Renée S. Cole | Marya Lieberman | Vincent T. Remcho | Kimberley A. Frederick
Source: ChemRxiv (preprint, 2021-05-06)
Field: Chemistry — Physical and Theoretical Chemistry

Inquiry-Based Labs Using Paper Microfluidic Devices: The MICRO Project The MICRO project has developed a series of active-learning labs that can be safely delivered to students either at home or in person using paper microfluidic technology. The skills covered in these labs are appropriate for sophomore-level analytical chemistry courses and general chemistry. Microfluidics ; Computer science ; Nanotechnology ; Mathematics education ; Multimedia ; Materials science ; Mathematics Various Chemistry Research Topics ; Biosensors and Analytical Detection ; Electrowetting and Microfluidic Technologies