Miracle-dz/UniFAR-FTUs huggingface dataset:
Distribution, partitioning, bioaccumulation of trace elements in water, sediment and fish from sewage fed fish ponds in eastern Kolkata, India

Concentrations of trace elements were measured in water (Cu, Zn, Fe, Pb, Mn, and Al), sediment (Cr, Cu, Mn, Pb, Ni, Al, Zn, Fe, and Co), and muscle tissue of nine selected fish species (Cu, Zn, Fe, and Mn) collected from eastern Kolkata (India) estuarine-sewage fed fish ponds. In water, trace elements existed in particulate phase (60–80%) with Fe as the predominant element followed by Al > Mn > Zn > Pb > Cu. The partitioning coefficients (Kd ) of the trace elements are low and fairly stable. The Pearson product moment correlation among the elements in the particulate and dissolved phase of the water column was calculated and most of the elements are correlated well (p ≤ 0.005). The trace element concentrations in sediments were in the following order: Al ≥ Fe > Mn > Zn > Cu > Ni > Cr > Pb > Co. Contamination factors (CFs) of trace elements in sediments were in the order of Pb ≥ Cu > Zn > Fe > Mn ≥ Ni ≥ Co > Al > Cr and Pollution Load Index ranges were 0.33–0.56. The CFs for Pb, Cu, and Zn are 0.92, 0.88, and 0.73, respectively, shows natural as well as anthropogenic inputs of these elements into the Kolkata sewage fed fish ponds. Accumulation of trace elements in muscle tissue of nine selected fish species were, Fe > Zn ≫ Cu > Mn Silver carp contained high Cu and Fe, American rohu contained high Zn concentration while Nylontica species contained high Mn concentration. Bio-concentration factor and bio-accumulation factor of elements, (Fe, Zn, Cu, and Mn) in fish, showed positive and negative accumulation factors when calculated against elements in the dissolved and suspended particulate matter phase of water, respectively. Iron (Fe), Mn, and Zn concentration in fish tissue were greater than WHO/FAO certified values; therefore, regular monitoring of trace elements is warranted for fish tissue collected from these estuarine-sewage fed fish ponds.
Attosecond transient absorption spectroscopy

Motion in the microcosm unfolds via the formation of wavepackets, resulting from a coherent superposition of quantum states. Pioneered by A. H. Zewail, nuclear motion in (bio-)molecules as well as the formation and rupture of chemical bonds have been accessed extensively by femtosecond (1 fs = 10 seconds) pump-probe spectroscopy. For these outstanding experiments, A. H. Zewail was awarded the Nobel prize in 1999, establishing the research area of femtochemistry. However, the resolution offered by femtosecond spectroscopy is insufficient to track the dynamics of electronic motion in atoms or molecules since they evolve on an attosecond (1 as = 10 s) to few-fs time scale and thus remain elusive so far. This thesis establishes attosecond transient absorption spectroscopy as a new approach for the exploration of electronic motion. By combining quasimonocycle (1.5 optical cycles) near infrared (NIR) laser pulses as an initiation event and non-invasive isolated extreme ultraviolet attosecond pulses in a unique exertion as probe pulses, several proof-of-concept experiments are presented. Strong-field ionization of noble gas atoms via the ultrashort NIR laser pulse produces several charged states whose formation during the ionization process has been tracked by the attosecond probe pulse and yielded the first real-time, state-resolved observation of atomic ionization, indicating a delayed formation of higher charged states with respect to lower ones. Strong-field ionization of krypton atoms—performed with quasimonocycle laser pulses, limiting the ionization window to less than 3.2 fs—creates singly charged ions in a coherent superposition of quantum states. The subsequent evolution of the valence electron motion has been traced for the first time. Attosecond transient absorption spectroscopy, in combination with appropriate modeling, has enabled the complete reconstruction of valence electron motion, including its degree of coherence, which is not accessible by conventional time-integrated spectroscopy. Besides the investigation of prototypical open systems, this new tool has also been successfully applied to study more complex systems. For instance various quantum beats in xenon ions have been measured in different charge states, indicating complex multi-electron dynamics. It is shown that attosecond transient absorption spectroscopy further expands the horizon of attosecond science and holds promises to precisely access state-resolved sub-cycle ionization dynamics during strong-field ionization of matter and to explore sophisticated multi-electron dynamics including hole-hole and multi-hole correlations.
The Calculation of Thermodynamic Quantities from Spectroscopic Data for Polyatomic Molecules; the Free Energy, Entropy and Heat Capacity of Steam

The methods already developed by Gordon and Barnes for computing thermodynamic quantities from the band spectrum of a diatomic molecule are extended to deal with the case of the triatomic unsymmetrical rotator. The free energy, entropy and heat capacity of steam are computed for the temperature range 298.1–1500°K from the spectroscopic data of Mecke and his associates. From the free energy so calculated, the known spectroscopic free energies of carbon monoxide, carbon dioxide and hydrogen, and the thermal data of Rossini, revised values of the equilibrium constant for the water‐gas reaction are computed. The numbers so obtained are in close agreement with the experimental results of Neumann and Koehler and of Emmett and Schultz.
Simultaneous Determination of Five Nonsteroidal Anti-Inflammatory Drugs and Two Glucocorticoids in Adulterated Traditional Herbal Medicines for the Treatment of Rheumatism

The adulteration of traditional herbal medicines (THMs) with synthetic drugs is prevalent and represents a serious risk for public health. A rapid and novel reversed-phase high-performance liquid chromatography (HPLC) method was established and validated for the simultaneous determination of five nonsteroidal anti-inflammatory drugs (NSAIDs) and two glucocorticoids in THMs for rheumatoid treatment. Glipizide was used as the internal standard (IS). The separation was completed on a C18 column with a mobile phase consisting of methanol and a buffer solution containing 10 mM ammonium acetate and 0.1% formic acid with a gradient elution. All calibration curves showed good linear regression (r 2 > 0.9996), and the recoveries of the seven analytes were in the range of 96.94%–105.37%. A liquid chromatography-mass spectrometry (LC-MS) method was developed to confirm the identity of the adulterants. The proposed method was applied to identify and determine the five NSAIDs and two glucocorticoids in THMs for rheumatism.
Coagulation and Anaerobic Digestion of Tannery Wastewater

Coagulation and digestion of tannery wastewater were investigated. Coagulation at pH7.5 removed at least 32% of chemical oxygen demand (COD), 64% of suspended solids (SS), 77% of chromium, 80% of sulphide and 85% of colour. The results indicated that coagulation considerably reduced the concentration of sulphide and improved the anaerobic treatability. Both aluminium sulphate and ferric chloride coagulants provided excellent sulphide removal (>71%), even at a low dose of 50 mg l –1 . Subsequent anaerobic digestion was carried out on initial samples and supernatants from the coagulation at an hydraulic retention time (HRT) of 10 days with a loading rate of 0.33 kg COD/m 3 /day. Incorporation of coagulation prior to digestion resulted in an increased capacity of the digesters and improved digestion performance. A methane yield of 0.2 l CH 4 /(g COD removed) was achieved, while COD removal was 77% and COD removal rate was 0.24 kg COD/m 3 /day. The combined system provided a residual COD of less than 760mg l –1 and a residual sulphide of less than 200 mg l –1 . The results also demonstrated that a sulphide concentration in excess of 260 mg l –1 completely inhibited methane production. These results may lead to a reduction in waste disposal costs for tannery companies.
Mechanics of Phase Transformation in NiTi Shape Memory Alloys at The Atomistic Scale

During the past decade, Shape Memory Alloys (SMAs), particularly Nickel-Titanium (NiTi) alloys, have received increasing attention mainly because of their promising role to be integrated into multifunctional systems for actuation, morphing, and sensory capabilities in a broad variety of applications including biomedical, aerospace and seismological engineering. The unique performance of all the novel devices developed by SMAs relies on either the shape memory effect or pseudoelasticity, the two distinctive properties of SMAs. Both these unique properties are based on the inherent capability of SMAs to have two stable lattice structures at different stress or temperature conditions, and the ability of changing their crystallographic structure by a displacive phase transformation between a high-symmetry austenite phase and a low-symmetry martensite phase, in response to either mechanical or thermal loading. These properties make them a superior candidate for using as damping materials under high-strain-rate loading conditions in different engineering fields. SMA materials used in the most applications are polycrystalline in nature. In polycrystalline SMAs at the bulk-level, in addition to the phase transformation at the lattice-level, the thermomechanical response is also highly sensitive to the microstructural properties. In this work, the microstructure, as well as defects, such as dislocations and the stacking faults, are studied in the NiTi crystalline structure. In addition, the performance of NiTi under shock wave loading and vibrations, and their energy dissipation capabilities are examined using computational modeling, globally and locally. The effect of graphitic and metal structures, as reinforcements, on the performance of NiTi matrix composites under static and shock stress wave loading conditions is also investigated at the atomistic scale. Mechanics of Phase Transformation in NiTi Shape Memory Alloys at The Atomistic Scale
Leaf flammability and fuel load increase under elevated CO2 levels in a model grassland

Fire is a common process that shapes the structure of grasslands globally. Rising atmospheric CO2 concentration may have a profound influence on grassland fire regimes. In this study, we asked (1) does CO2 and soil P availability alter leaf flammability (ignitibility and fire sustainability); (2) are leaf tissue chemistry traits drivers of leaf flammability, and are they modified by CO2 and soil P availability? ; (3) does CO2 and soil P availability alter fuel load accumulation in grasslands; and (4) does CO2 and soil P availability alter the resprouting ability of grassland species? We found that leaf flammability increased under elevated CO2 levels owing to decreased leaf moisture content and foliar N, whereas fuel load accumulation increased owing to decreased foliar N (slower decomposition rates) and increased aboveground biomass production. These plant responses to elevated CO2 levels were not modified by soil P availability. The increase in leaf flammability and fuel load accumulation under elevated CO2 levels may alter grassland fire regimes by facilitating fire ignition as well as shorter fire intervals. However, the increased root biomass of grasses under elevated CO2 levels may enhance their resprouting capacity relative to woody plants, resulting in a shift in the vegetation structure of grasslands.
Reductive dechlorination of carbon tetrachloride using iron(II) iron(III) hydroxide sulfate (green rust)

The reductive dechlorination of CCl4 and CHCl3 in the presence of the synthetic sulfate form of green rust (GRSO4), FeII4FeIII2(OH)12SO4yH2O, at pH ∼ 8 and room temperature was investigated. Reduction of CCl4 produces CHCl3 and C2Cl6 as main chloroaliphatic products, while GRSO4 is oxidized to magnetite (Fe3O4). The formation of C2Cl6 indicates a coupling reaction between trichloromethyl radicals in the suspension. Chloroform was much less susceptible than CCl4 to reductive dechlorination by GRSO4 showing reduction rates approximately 100 times less than for reduction of CCl4. The transformation of CCl4 by GRSO4 can be described by pseudo-first-order reaction kinetics with respect to formation of chloride. At room temperature the rate expression is given as: d[Cl-]/dt ≅ −d[CCl4]/dt = r·kobs[Fe(II)]GR, where kobs is in the range (0.47 × 10-5)−(2.18 × 10-5) s-1 for CCl4 concentrations above its aqueous solubility. This narrow range may be due to the constant CCl4(aq) concentration owing to buffering of the.
CuCO3–CuO nanocomposite as a novel and environmentally friendly catalyst for triazole synthesis

This paper focuses on the use of natural sources for the preparation of efficient and low cost catalysts. CaCO3 is obtained from cuttlefish bone and was modified by the cation exchange of Ca2+ by Cu2+ in CaCO3 using solutions of copper (Cu(NO3)2) at different concentrations. The modification of the solids was investigated using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy dispersive spectrometry (EDS) and ultraviolet-visible (UV-vis) spectroscopy. The results show that the copper exchanged materials contain a CuCO3–CuO nanoparticle composite. The obtained solids were used as catalysts for the cycloaddition reaction of different azides with activated alkenes at room temperature under liquid phase conditions. The different parameters which affect the reaction were investigated such as reaction time, temperature of the reaction, effect of the copper content, catalyst mass, effect of the solvent and nature of the azide. High yields were obtained when the catalyst contained more copper. The best catalysts were calcined at different temperatures (200, 300, 400, 500 °C) in order to determine whether the active phase was CuCO3 or CuO in the catalytic reaction. The XRD analysis of the calcined composites shows that an increase in calcination temperature leads to the formation of the CuO phase. On the other hand, the use of these calcined materials as catalysts shows that the active phase is copper carbonate. Finally, a new method for preparing triazoles with short reaction times was developed by the use of a cheap environmentally friendly catalyst.
Credit Risk Assessment using Machine Learning Techniques

Analysis of credit scoring is an effective credit risk assessment technique, which is one of the major research fields in the banking sector. Machine learning has a variety of applications in the banking sector and it has been widely used for data analysis. Modern techniques such as machine learning have provided a self-regulating process to analyze the data using classification techniques. The classification method is a supervised learning process in which the computer learns from the input data provided and makes use of this information to classify the new dataset. This research paper presents a comparison of various machine learning techniques used to evaluate the credit risk. A credit transaction that needs to be accepted or rejected is trained and implemented on the dataset using different machine learning algorithms. The techniques are implemented on the German credit dataset taken from UCI repository which has 1000 instances and 21 attributes, depending on which the transactions are either accepted or rejected. This paper compares algorithms such as Support Vector Network, Neural Network, Logistic Regression, Naive Bayes, Random Forest, and Classification and Regression Trees (CART) algorithm and the results obtained show that Random Forest algorithm was able to predict credit risk with higher accuracy
Wet Deposition and Photodegradation of Perfluoroalkyl Carboxylates and Fluorotelomer Alcohols: Distribution Pathways from Air to Water Environment

This study aims to investigate the distribution of perfluoroalkyl carboxylates (PFCAs) and fluorotelomer alcohols (FTOHs) from air to water environment. Air and rainwater samples were collected in Kyoto, Japan. Eight PFCAs (C5 – C12) and three FTOHs in the samples were quantified by HPLC-MS/MS and GC-MS, respectively. All PFCAs were detected in the air (140 pg/m) and rainwater (16.4 ng/L) samples, indicating their wet deposition from air in the study area. Flux of PFCAs via wet deposition ranged between 120 – 670 ng/m in each rainfall event. All FTOHs were detected in the air (1,800 pg/m) but they were below the detection limits in rainwater (< 6.9 – 8.7 ng/L). The results indicated that FTOHs were difficult to be wet deposited from the air. Most of PFCAs in rainwater increased after a few weeks of sunlight exposure, which suggests degradation of their precursor compounds. Photodegradation of 8:2 FTOH was confirmed by a UV (254 nm) irradiation experiment. Five PFCAs (C5 – C9) were identified as degradation products of 8:2 FTOH, with the production rate of 1.79% at molar basis. This study demonstrated distribution pathways of PFCAs and their precursors in environment via wet deposition and photodegradation, and confirmed that atmosphere is an important compartment for the distribution of these compounds to water environment.
Facile Synthesis of Porous SnO2 Spherical-Like Aggregates and Their Gas Sensing Property

Porous spherical-like aggregates synthesis of SnO2 crystals was achieved via a hydrothermal process in the mixed solvents of water and ethanol. The products were characterized by powder X-ray diffraction, scanning electron microscopy, transmission electron microscopy and Raman measurements. Morphological characterization showed that porous spherical-like aggregates were composed of short nanorods. Three main peaks broadening and shifting to high wavenumber in Raman spectrum implied that the components of the products had a smaller size. The result of the gas sensing measurement indicated that porous spherical-like aggregates had excellent ethanol gas sensing property compared to that of nanoparticles.
Solvent Extraction of Pu(IV) Using TBP: A Comparative Study of n-dodecane and a Room Temperature Ionic Liquid

The extraction of Pu(IV) from nitric acid medium using TBP has been compared with two diluents using n-dodecane and a RTIL, 1-butyl-3-methylimidazolium bis(trifluoromethanesulphonyl)imide (C4mimTf2N). Kinetics of extraction was slower in RTIL compared to n-dodecane. The mechanism of extraction was found to be cation exchange at lower acidity which changes to the formation of a neutral complex at higher acidity greater than 1M HNO3 for RTIL. Back extraction of Pu from the loaded organic phase was equally effected using 0.1M oxalic acid and a mixture of guanidine carbonate and EDTA as strippant from both the extraction systems under study. Radiation stability and reusability studies showed promise for future application.
Alginates from Algae

Introduction Historical Outline Chemical Structure Conformation Occurrence and Source Dependence Physiological Function Chemical Analysis and Detection Chemical Composition and Sequence Molecular Mass Detection and Quantification Biosynthesis and Biodegradation Production: Biotechnological and Traditional Isolation from Natural Sources / Fermentative Production Molecular Genetics and in vitro Modification Current and Expected World Market and Costs Alginate Manufacturers Properties Physical Properties Material Properties “Biological” Properties Applications Technical Utilization Medicine and Pharmacy Foods Relevant Patents Outlook and Perspectives Acknowledgements Keywords: alginates; alginic acid gels; biological source dependence; composition and sequence; gel formation; gel swelling; immobilization matrix; ion binding; lyases; mannuronan C5-epimerases; mixed systems; polyelectrolyte nature; regulatory status; solubility; stability
Typical interatomic distances: organic compounds

Mean bond lengths for organic compounds, derived from the Cambridge Structural Database, are tabulated for 625 different bond types involving the elements C, H, N, O, B, F, P, S, Cl, As, Se, Br, Te and I. Associated statistical information characterizes each of the distributions, which are derived from both X-ray and neutron diffraction data.
The structures of some metabolites of Penicillium diversum: α-and β-diversonolic esters

The metabolites of Penicillium diversum include the meroterpenoids austinol (1) and isoaustin (2), together with the known poly-β-ketides lichenxanthone (3), alternariol monomethyl ether (4), and two new compounds, α- and β-diversonolic esters, (5) and (6) respectively. The structure elucidation of the latter compounds is based essentially on extensive 1H and 13C n.m. r. spectroscopic studies. The biogenetic significance of these compounds is discussed.
Effect of Alkali and Alkaline Earth Metallic Species on Biochar Reactivity and Syngas Compositions during Steam Gasification

Biochars were prepared from the pyrolysis of the wood, leaf, and bark components of mallee biomass in a fixed-bed reactor at 750 °C. The results show that the volatilization of inherent alkali and alkaline earth metallic (AAEM) species is 10−20% during the pyrolysis of raw wood, bark, and leaf samples. Acid treatment of the biochar samples was also carried out to prepare a set of acid-treated biochar samples. Although the majority of the inherent AAEM species were removed by acid-treatment, there are always some AAEM species that could not be removed for all biochars. Steam gasification experiments of both the raw and acid-treated biochar samples were carried out in a fixed-bed reactor at 750 °C and a steam concentration of 8.2 vol %. Data on the instantaneous syngas composition were obtained as a function of biochar conversion during steam gasification. Our data illustrated the importance of, in the study of steam gasification reaction mechanisms and kinetics of solid fuels such as biochars, optimizing t.
Spoke transitions in HiPIMS discharges

Spokes, localised light emission patterns appearing during the HiPIMS discharge, are investigated using optical emission diagnostic and electrical probes. Both, temporal and spatial aspects of the spoke phenomenon have been investigated. The evolution from stochastic to self-organised patterns consisting of a finite number of spokes along the racetrack (= spoke mode number), the transition between two spoke modes, and the stability of a spoke mode is presented. For a constant discharge current, spokes steadily rotate above the magnetron racetrack. The transition between two spoke modes is described by a model which links the spoke mode number decrease with increasing discharge current. It is based on the interaction between the current in the spoke, the Ar rarefaction and Ar replenishment times that prevail over electrostatic repulsion and charged particle diffusion. Two spokes merge by an acceleration of the trailing spoke with respect to the E×B ? > direction of rotation.
Physical improvements to a mesoscopic cellular automaton model for three-dimensional snow crystal growth

We motivate and derive the dynamical rules for a computationally feasible three-dimensional cellular automaton model of snow crystal growth. The model improves upon points of weak physical connections identified in other similar models which have produced morphological features observed in many snow crystal photographs. A systematic survey of the morphologies resulting from our model illustrates the degree to which these features persist in our results, and the trends that appear as model parameters are varied.