Miracle-dz/UniFAR-FTUs huggingface dataset:
Alcohol based-deep eutectic solvent (DES) as an alternative green additive to increase rotenone yield

Deep eutectic solvents (DESs) are basically molten salts that interact by forming hydrogen bonds between two added components at a ratio where eutectic point reaches a melting point lower than that of each individual component. Their remarkable physicochemical properties (similar to ionic liquids) with remarkable green properties, low cost and easy handling make them a growing interest in many fields of research. Therefore, the objective of pursuing this study is to analyze the potential of alcohol-based DES as an extraction medium for rotenone extraction from Derris elliptica roots. DES was prepared by a combination of choline chloride, ChCl and 1, 4-butanediol at a ratio of 1/5. The structure of elucidation of DES was analyzed using FTIR, 1H-NMR and 13C-NMR. Normal soaking extraction (NSE) method was carried out for 14 hours using seven different types of solvent systems of (1) acetone; (2) methanol; (3) acetonitrile; (4) DES; (5) DES + methanol; (6) DES + acetonitrile; and (7) [BMIM] OTf + acetone. Next, the yield of rotenone, % (w/w), and its concentration (mg/ml) in dried roots were quantitatively determined by means of RP-HPLC. The results showed that a binary solvent system of [BMIM] OTf + acetone and DES + acetonitrile was the best solvent system combination as compared to other solvent systems. It contributed to the highest rotenone content of 0.84 ± 0.05% (w/w) (1.09 ± 0.06 mg/ml) and 0.84 ± 0.02% (w/w) (1.03 ± 0.01 mg/ml) after 14 hours of exhaustive extraction time. In conclusion, a combination of the DES with a selective organic solvent has been proven to have a similar potential and efficiency as of ILs in extracting bioactive constituents in the phytochemical extraction process.
Biomolecules in a structured solvent : a novel formulation of nonlocal electrostatics and its numerical solution

The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry, and molecular biology. In principle this becomes possible in the framework of nonlocal electrostatics, but since the complexity of the underlying equations seemed overwhelming, the approach was considered unfeasible for biomolecular purposes. In this work, we propose a novel formulation of nonlocal electrostatics which for the first time allows for numerical solutions for the nontrivial molecular geometries arising in the applications mentioned before. The approach is illustrated by its application to simple geometries, and its usefulness for the computation of solvation free energies is demonstrated for the case of monoatomic ions. In order to extend the applicability of nonlocal electrostatics to nontrivial systems like large biomolecules, a boundary element method for its numerical solution is developed and implemented. The resulting solver is then used to predict the free energies of solvation of polyatomic molecules with high accuracy. Finally, the nonlocal electrostatic potential of the protein trypsin is computed and interpreted qualitatively. Die prazise Modellierung der dielektrischen Eigenschaften des Wassers ist fur viele Anwendungen in Physik, Computational Chemistry und Molekularbiologie von entscheidender Bedeutung. Theoretisch ist eine solche Modellierung im Rahmen der sogenannten nichtlokalen Elektrostatik moglich, doch da die dabei auftretenden Gleichungssysteme bislang als beinahe unlosbar schwierig galten, schien dieser Zugang fur biomolekulare Problemstellungen ungeeignet. In dieser Arbeit prasentieren wir eine neuartige Formulierung der nichtlokalen Elektrostatik, die zum ersten Mal die Entwicklung numerischer Methoden erlaubt, die auf die nichttrivialen molekularen Geometrien, wie sie in den oben genannten Forschungsgebieten auftreten, anwendbar sind. Wir demonstrieren unseren Zugang zunachst durch die Anwendung auf einfache Modellgeometrien und zeigen seine Nutzlichkeit fur die Berechnung freier Solvatationsenergien einatomiger Ionen. Um die Anwendbarkeit der nichtlokalen Elektrostatik auf nichttriviale Systeme, wie z.B. grose Biomolekule zu erweitern, wird eine Randelementmethode zur numerischen Losung der prasentierten Gleichungen entwickelt und implementiert. Der resultierende Randelementl oser wird daraufhin zur genauen Vorhersage der freien Solvatationsenergien kleiner Molekule verwendet. Schlieslich wird das nichtlokale elektrostatische Potential des Proteins Trypsin berechnet und qualitativ interpretiert.
A microsensor for carbonate ions suitable for microprofiling in freshwater and saline environments

A novel carbonate microsensor, based on the ion‐selective ionophore N,N,‐dioctyl‐3a,12 a‐bis(4‐trifluoroacetylbenzoxy)‐5β‐cholan‐24‐amide, is presented. The sensor chemistry and filling electrolyte, used previously for macrosensors, was improved for use in microsensors, and a simple calibration procedure was designed. The sensor is highly selective for carbonate, having a similar selectivity as the macrosensor, and is so insensitive to Cl− interference that it can be used in seawater. The ability to measure accurate profiles with the carbonate sensor was verified in agar gels with artificial carbonate gradients. Several environmental applications are presented, including photosynthesis and calcification measurements in freshwater stromatolites (tufas) and foraminifera. Carbonate profiles in illuminated and darkened hypersaline microbial mats were qualitatively as expected and aligned with the oxygen and pH profiles. The dissolved inorganic carbon profiles calculated from local pH and carbonate values, however, did not follow the expected trends, both in the foraminifera and the hypersaline mat. Temporal and spatial heterogeneities make perfect alignment of pH and carbonate profiles, needed for DIC calculations, unrealistic. The calculation of dissolved inorganic carbon microprofiles from pH and carbonate microprofiles is not recommended. The microsensor is highly useful in studies on calcification and decalcification, where direct concentrations of carbonate and calcium ions are needed.
Instrumentation and development of a mass spectrometry system for the study of gas-phase biomolecular ion reactions

Lin, Ziqing, "Instrumentation and development of a mass spectrometry system for the study of gas-phase biomolecular ion reactions" (2015). Open Access Dissertations. 503. ii ACKNOWLEDGEMENTS I am deeply thankful to my PhD advisor, Prof. Zheng Ouyang. He is more than a mentor or supervisor, but a kind friend, giving me a fantastic PhD experience at Purdue. His passion, courage and extraordinary vision in scientific research makes him an outstanding scientist and engineer. Prof. Ouyang works hard day and night, while on the other side providing a free and comfortable environment for me and other colleagues in the group to do research and raise opinions without pressure. These precious characteristics no doubt affect me in my professional life. When we first met in Tsinghua, he told me that PhD life is a best opportunity to test our boundary of capabilities. I learnt a lot during my PhD study, not only in terms of technical knowledge but the determination and belief in solving a problem. Five years is not a short period, I truly appreciate his supervision and encouragement for me to explore the scientific world and myself. It is my honor to know Zheng as a person and have the opportunity to work with each other for both research and teaching experiences. I sincerely wish him good luck for his future endeavors. I would also like to extend my thanks to Prof. Yu Xia in Department of Chemistry. I received a lot of valuable suggestions and comments from her for gas-phase ion chemistry. Prof. Xia is very sophisticated and precise about her scientific findings. Her dedication and persistence shows me how one could possibly be devoted to her career. Moreover, Dr. Xia has a charismatic personality and always welcomes discussions at any iii time. She also allowed me to use the nanospray tip puller and the commercial mass spectrometer in her laboratory, which was a great favor during my PhD study. It is my privilege to have Prof. Kinam Park and Prof. Corey Neu in my thesis committee, who are always trying to do everything to help. although not in my committee, has offered tremendous guidance and support in different perspectives of my graduate studies. I would also like to thank Prof. from Badger Technical Services for their kind help in organic synthesis, theoretical calculation, and tips for the pyrolysis nozzle.
Effective Normalization Technique for Correction of Matrix Effects in Laser-Induced Breakdown Spectroscopy Detection of Magnesium in Powdered Samples

The goal of this research was to investigate the influence of the matrix on the laser-induced spectroscopy of magnesium. Powdered samples were used and were presented to the measurement as thin distributions on adhesive tape. A wide range of NIST certified reference materials were used as samples. With careful sample preparation and correction for sample surface density on the tape (determined by weighing), reasonable consistency in the Mg signal intensity was obtained regardless of sample matrix. Relative error of ∼10% and a precision of 10–20% were obtained for the determination of Mg in several certified samples.
Successful CEO Founder’s Characteristics and Its Impact on Investment Return of Entrepreneurial Firms

Purpose/objectives – The purpose of this study is to test the impact of founder’s personal characteristics on investment return of entrepreneurial firms operating in Silicon Valley from 2001 to 2015. Moreover, we extended the upper echelon theory by bridging the founder characteristics and investment returns of entrepreneurial firms in Silicon Valley as these firms have higher resources and it’s interesting to observe findings in these firms. Design/methodology/approach – The data of 765 entrepreneurial firms initially gathered from datastream and LexisNexis Academic database from 2001 to 2015 from which we retained 58 firms in our final sample after excluding financial firms, delisted, merged or acquired firms and firms having no data about CEOs characteristics. Findings –Our findings suggest that age is positively and significantly related with the total return comparative and with the use of total investment return proxy the effect of age is negative and insignificant that suggests that older founders lose wealth. We find support to our second hypothesis regarding tenure that shows negative and highly significant impact on total return comparative and negative with the total investment return proxy but insignificant. Founder’s over confidence is insignificantly related with the total comparative and investment returns. Practical implications – The findings of this study will help the investment managers about the role successful CEOs plays in increasing the investment returns. By following our findings investors can invest in firms with successful CEOs to get higher returns. Originality/value –This study is an attempt to extend the upper echelon theory by bridging the successful founder characteristics and investment returns of the entrepreneurial firm. For this study, the selection of successful CEOs of entrepreneurial firms and firm location in Silicon Valley provide a useful contribution to the upper echelon theory.
Studies on the Effects of Vermicompost on Physicochemical Properties and Growth of Two Tomato Varieties under Greenhouse Conditions

This research was conducted to investigate effects of different vermicompost rates on breeding quality and growth of two tomato varieties. Six treatments were applied, combining vermicompost (VC) with rice husk ash (RHS) and coconut fiber (CF) with the following proportions: 3/3 VC (control treatment, T1), 2/3 VC + 1/3 RHS (T2), 2/3 VC + 1/3 CF (T3), 1/3 VC + 2/3 RHS (T4), 1/3 VC + 2/3 CF (T5), and 1/3 VC + 1/3 RHS + 1/3 CF (T6). The results demonstrated that there was significant difference between combining VC, RHS, and CF into EC and combining those into macronutrients of substrates with increasing VC mixture proportion; however, water-holding capacity (WHC), zinc (Zn), manganese (Mn), and iron (Fe) contents were significantly increased with reduced VC mixture proportion. A mixture of VC with RHS and CF made with the rate of 1:1:1 significantly influenced emergence and elongation of seedlings of both varieties. Biomass allocation was affected by VC amendments for two varieties in seedling stage and one field-grown tomato variety. The VC amendment did not affect the phosphorous (P), Fe, and Zn contents but significantly influenced nitrogen (N), potassium (K), calcium (Ca), magnesium (Mg), and Mn concentrations in the shoots. The mixture of VC with RHS and CF made with the rate of 1:1:1 was found to provide optimum conditions for seedling performance of the two tomato varieties.
The Potential of Esters as Renewable Fuels: Determination of Laminar Burning Velocities

The Potential of Esters as Renewable Fuels: Determination of Laminar Burning Velocities Biodiesel fuel is widely used as a clean fuel in car engines. Ester fuels are a one kind of a biodiesel fuel which includes many chemical compounds. Due to their chemical and physical properties these esters are difficult to investigate in a laboratory. The heat flux method was used in this study to determine adiabatic burning velocity. The heat flux method for determination of laminar burning velocities is a useful method since the property can be determined directly, without corrections or extrapolations that apply to other burning methods. The heat flux method is a very efficient technique to determine the adiabatic burning velocity of liquid fuel. The primary goal of this project is to provide new and accurate measurements of the laminar burning velocity of five bio-fuel (ester group). The second goal was to investigate the laminar flame speed propagation with carbon chain length from C3 to C7. In the present study, the burning velocity of straight chain acetate ester fuels (methyl acetate, ethyl acetate and n-propyl acetate) have been determined. The laminar burning velocities of C3-C5 esters/air were measured by liquid heat flux installation at atmospheric pressure, initial temperatures (298-348 K) and equivalence ratios (0.7-1.5). There is no literature date available apart from the data found in this work, so a comparison between these results is performed at different temperatures for each ester. A good resemblance can be claimed from this comparison and limited studies related to these fuels; whereas, all results curvatures have the same trends and the maximum velocity for each temperature under study found at φ=1.1. Also, the results of esters are compared against each other and other esters found in literature at the same temperature in order to assess the effects of carbon chain length on laminar burning velocity. A good resemblance is found between ester group and alkane group with corresponding carbon chain length. Lastly, temperature dependencies with laminar flame speeds have been studied and power exponents have been determined as a function of equivalence ratio. This research presents new experimental data for the biodiesel ester group. The adiabatic burning velocity of these esters was determined using the heat flux method. The results presented can be assumed with high level of accuracy ±1 cm/s.
Serum Reference Intervals and Diagnostic Ranges for Free κ and Free λ Immunoglobulin Light Chains: Relative Sensitivity for Detection of Monoclonal Light Chains

Background: The detection of monoclonal free light chains (FLCs) is an important diagnostic aid for a variety of monoclonal gammopathies and is especially important in light-chain diseases, such as light-chain myeloma, primary systemic amyloidosis, and light-chain-deposition disease. These diseases are more prevalent in the elderly, and assays to detect and quantify abnormal amounts of FLCs require reference intervals that include elderly donors. Methods: We used an automated immunoassay for FLCs and sera from a population 21–90 years of age. We used the calculated reference and diagnostic intervals to compare FLC results with those obtained by immunofixation (IFE) to detect low concentrations of monoclonal κ and λ FLCs in the sera of patients with monoclonal gammopathies. Results: Serum κ and λ FLCs increased with population age, with an apparent change for those >80 years. This trend was lost when the FLC concentration was normalized to cystatin C concentration. The ratio of κ FLC to λ FLC (FLC K/L) did not exhibit an age-dependent trend. The diagnostic interval for FLC K/L was 0.26–1.65. The 95% reference interval for κ FLC was 3.3–19.4 mg/L, and that for λ FLC was 5.7–26.3 mg/L. Detection and quantification of monoclonal FLCs by nephelometry were more sensitive than IFE in serum samples from patients with primary systemic amyloidosis and light-chain-deposition disease. Conclusions: Reference and diagnostic intervals for serum FLCs have been developed for use with a new, automated immunoassay that makes the detection and quantification of monoclonal FLCs easier and more sensitive than with current methods. The serum FLC assay complements IFE and allows quantification of FLCs in light-chain-disease patients who have no detectable serum or urine M-spike.
Natural Gamma Emitters after a Selective Chemical Separation of a TENORM residue: Preliminary Results

An analytical procedure was established in order to obtain selective fractions containing radium isotopes (228Ra), thorium (232Th), and rare earths from RETOTER (REsiduo de TOrio e TErras Raras), a solid residue rich in rare earth elements, thorium isotopes and small amount of natural uranium generated from the operation of a thorium pilot plant for purification and production of pure thorium nitrate at IPEN –CNEN/SP. The paper presents preliminary results of 228Ra, 226Ra, 238U, 210Pb, and 40K concentrations in the selective fractions and total residue determined by high‐resolution gamma spectroscopy, considering radioactive equilibrium of the samples.
Rough set-based proteochemometrics modeling of G-protein-coupled receptor-ligand

The large majority of the currently used drugs are small molecules that interact with proteins. Understanding protein-ligand recognition is thus central to drug discovery and design. Improved experimental techniques have resulted in an immense growth of drug target information. This has stimulated the development of chemogenomics and proteochemometrics (PCM) that take target information as well as ligand information into account to study the genomic effect of potential drugs. This thesis is concerned with modeling protein-ligand recognition, and the aim is to develop models that generalize to the entire protein-ligand space. To this end, protein-ligand interaction data has been extracted and manually curated from public databases, protein and ligand descriptors have been computed, and predictive models have been induced with machine-learning methods. An introduction to chemogenomics, machine learning, and PCM modeling is given in the thesis summary, which is followed by five research papers. Paper I shows that it is possible to induce interpretable models with a non-linear rule-based method, and paper II demonstrates that local descriptors of protein structure may be used to induce PCM models that cover proteins differing in sequence and fold. In paper III, such local descriptors are used to induce a PCM model on a large dataset that includes all major enzyme classes. This demonstrates that the local descriptors may be used to induce generalized models that span the entire known structural enzyme-ligand space. Paper IV describes a step towards proteome-wide PCM models, and shows that it is possible to predict high- and low-affinity complexes using a set of protein and ligand descriptors that do not require knowledge of 3D structure. Finally, paper V presents a method to visualize and compare protein-ligand chemogenomic subspaces, which may be used to predict unwanted cross-interactions of drugs with other proteins in the proteome.
Density Functional Theory: A Practical Introduction

Chapter 1: What is Density Functional Theory? 1.1 How To Approach This Book. 1.2 Examples of DFT in Action. 1.3 The Schrodinger Equation. 1.4 Density Functional Theory - From Wavefunctions to Electron Density. 1.5 The Exchange-Correlation Functional. 1.6 The Quantum Chemistry Tourist. 1.7 What Can't DFT Do? 1.8 Density Functional Theory in Other Fields. 1.9 How To Approach This Book (Revisited). Chapter 2: DFT Calculations for Simple Solids. 2.1 Periodic Structures, Supercells, and Lattice Parameters. 2.2 Face Centered Cubic Materials. 2.3 Hexagonal Close Packed Materials. 2.4 Crystal Structure Prediction. 2.5 Phase Transformations. Chapter 3: Nuts and Bolts of DFT Calculations. 3.1 Reciprocal Space and k-points. 3.2 Energy Cutoffs. 3.3 Numerical Optimization. 3.4 DFT Total Energies - An Iterative Optimization Problem. 3.5 Geometry Optimization. Chapter 4: DFT Calculations for Surfaces of Solids. 4.1 Why Surfaces Are Important. 4.2 Periodic Boundary Conditions and Slab Models. 4.3 Choosing k-points for Surface Calculations. 4.4 Classification of Surfaces by Miller Indices. 4.5 Surface Relaxation. 4.6 Calculation of Surface Energies. 4.7 Symmetric and Asymmetric Slab Models. 4.8 Surface Reconstruction. 4.9 Adsorbates on Surfaces. 4.10 Effects of Surface Coverage. Chapter 5: DFT Calculations of Vibrational Frequencies. 5.1 Isolated Molecules. 5.2 Vibrations of Collections of Atoms. 5.3 Molecules on Surfaces. 5.4 Zero Point Energies. 5.5 Phonons and Delocalized Modes. Chapter 6: Calculating Rates of Chemical Processes Using Transition State Theory. 6.1 A One-Dimensional Example. 6.2 Multi-dimensional Transition State Theory. 6.3 Finding Transition States. 6.4 Finding the Right Transition State. 6.5 Connecting Individual Rates to Overall Dynamics. 6.6 Quantum Effects and Other Complications. Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. Chapter 8: Electronic Structure and Magnetic Properties. 8.1 Electronic Density of States. 8.2 Local DOS and Atomic Charges. 8.3 Magnetism. Chapter 9: Ab Initio Molecular Dynamics. 9.1 Classical Molecular Dynamics. 9.2 Ab Initio Molecular Dynamics. 9.3 Applications of Ab Initio Molecular Dynamics. Chapter 10: Accuracy and Methods Beyond "Standard" Calculations. 10.1 How Accurate Are DFT Calculations? 10.2 Choosing A Functional. 10.3 Examples of Physical Accuracy. 10.4 DFT+X Methods for Improved Treatment of Electron Correlations. 10.5 Large System Sizes With Linear Scaling Methods and Classical Forcefields. 10.6 Conclusion.
Luminescence properties of Al0.48In0.52As under hydrostatic pressure

The low-temperature photoluminescence (PL) and photoluminescence excitation (PLE) spectra characteristics of Al0.48In0.52As have been studied under high pressure from 1 bar up to 92 kbar. We have obtained, for the first time, the (Gamma) -(Chi) crossover critical pressure Pc (approximately 52.5 +/- 0.5 kbar), the linear pressure coefficients (alpha) (Gamma ) and (alpha) (Chi ) (7.9 meV/kbar and -2.9 meV/kbar, respectively) at helium temperature. By measuring temperature and excitation intensity dependences of the PL spectra together with the PLE spectra, we have demonstrated that the low-temperature luminescence of the Al0.48In0.52As is not excitonic but due to (D degree(s), A degree(s))transitions with a relatively deep acceptor of 68 meV, which occurs in both the direct- and indirect-band gap. We suggest that the shallow donor ground state associated with the (Chi) - and (Gamma) -conduction bands seem to be tied quite rigidly to these conduction bands. Variations in the donor binding energies with the pressure and the direct-indirect crossover seem to be minor.