Miracle-dz/UniFAR-FTUs huggingface dataset:
Enhancing the mass spectrometric analysis of ubiquitin-like modifications

Mamalian protein ubiquitination and SUMOylation are reversible post translationalmodifications, which are involved in a multitude of important complex regulatory processeswithin the cell. Current mass spectrometry approaches that involve bottom-up proteomics tocomprehensively analyse these modifications, have proved to be problematic. In this work,analytical approaches are carried out to improve and enhance the comprehensive analysis ofthese modifications.Tryptic proteolysis of ubiquitinated proteins results in the generation of isopeptides bearing adi-glycine (GG) remnant. Current mass spectrometry approaches used to identify theseisopeptides are predominantly reliant on detecting the signature mass shift of the GG remnant(114.043 Da). The lack of sequence information from the GG remnant post MS/MSacquisition results in database search algorithms falsely identifiying these isopeptides.Reductive methylation chemistry was employed to derivatize these isopeptides. Uponcollision induced dissociation of thes isopeptides two robust ions were released from the iso-N-terminus of the GG remnant ; i) an a1? ion at m/z 62.09, corresponding to the G of theremnant and ii) a b2? ion at m/z 147.11 , corresponding to the full GG remnant. Postacquisition data extraction of these unique diagnostic ions demonstrated enhanced selectivitytowards identifying these isopeptides.Tryptic proteolysis of SUMOylated proteins results in the generation of isopeptides bearing asubstantial iso-C-terminal SUMO remnant. The CRA(K) (Consecutive Residue Addition tolysines (K)) approach combined independant use of proteolytic enzymes and unbiasedconsecutive residue addition of amino acids pertaining to these iso-C-terminal SUMOremnants, on all lysine residues. This approach enabled the identification of analyticallyuseful novel wildtype isopeptides derived from the proteolysis of SUMO(1/2/3)ylatedproteins, bearing GG, TGG and QTGG remnants.The analytically useful isopeptides derived from proteolysis of SUMO(2/3)ylated proteinslacked robust diagnostic information from their iso-C-terminal bearing TGG and QTGGremnants. Reductive methylation chemistry was utilised to derivatize these isopeptides andenabled diagnostic a? and b? ions to be released from their iso-N-termini; i) a1? (m/z 133.13),b2? (m/z 262.17) and b4? (m/z 376.22) ions, corresponding to the QTGG remnant and ii) (m/z106.10), b2? (m/z 191.14) and b3? (m/z 248.14) ions, corresponding to the TGG remnant. Postacquisition data extraction of these unique diagnostic ions, enabled comprehensive structuralelucidation of these isopeptides and enhanced selectivity towards identification.
Advanced materials for electrodes and electrolyte in rechargeable lithium batteries

The lithium-ion (Li-ion) battery possesses many outstanding advantages over well known battery longer life, as well as effect batteries. advantages are have longer Hybrid combustion battery safety Abstract CNTs (SWCNTs), double-wall CNTs (DWCNTs) and multi-wall CNTs (MWCNTs). The films based on MWCNT are much better than SWCNT and DWCNT films in terms of their electrochemical performance, with stable cycling behavior of 300 mAh g -1 after 40 cycles. A detailed study revealed that MWCNT electrode exhibited a reversible, sharp, and intense peak at approximately 0.15 V vs. Li/Li + during the Li + de-intercalation process. A thin solid electrolyte interphase (SEI) layer was observed on the surface of MWCNTs after prolonged cycling. This proved that only multi-wall CNTs have the capability for significant Li + ion intercalation/de-intercalation. Novel tin glycolate particles were prepared by the polyol-mediated method. The prepared powders consist of fine tin-based particles (80 – 120 nm), encapsulated within tin glycolate shells. When applied as an anode material for Li-ion batteries, the glycolate shells buffered the volume expansion upon Li-Sn alloying, and thus the tin glycolate particles showed a high specific charge of 416 mAh g -1 beyond 50 cycles. Novel Si-PPy nanocomposite was prepared by coating the Si particle surfaces with PPy by the in situ chemical polymerization method. The cycle stability of Si-PPy nanocomposite electrodes was greatly enhanced with 50 wt. % PPy. The loading level of PPy plays a major role in determining the stability of the nanocomposite, and consequently creates a good matrix to improve the electrical conductivity, buffer the volume change during cycling, and prevent cracking and pulverization of the Si. A new approach was developed to rapidly synthesize nanostructured LiMn 2 O 4 thin films by flame spray deposition (FSD) and in situ annealing. The LiMn 2 O 4 films on stainless steel current collector exhibited good cyclability, with two pairs of redox peaks at approximately 4.00 and 4.15 V vs. Li/Li + . The study indicated that spinel LiMn 2 O 4 thin films can be prepared by the fast and efficient FSD
PHENYLENE SULFIDE POLYMERS

Abstract : The investigation of phenylene sulfide polymers has been divided into seven areas. These are monomer synthesis, polymerization studies, large scale preparations, physical properties of the linear polymer, chemical properties of the polymer, crosslinking studies, and applications. With improvements in the monomer synthesis and polymerization, one pound batches of polymer can be readily made. Once made, the polymer has a degree of polymerization in excess of 100 and is inert to air up to 300 C. It can be chemically crosslinked to improve its stability at 400 C in air or heat treated to not only improve its thermal and oxidative stability at 400 C but to improve its properties as well. The polymer can form fibers from the melt and be used in coatings and laminates. However, its most thoroughly investigated property is its adherence. Bond strengths up to 2700 psi have been obtained on 17-7 stainless steel. It also adheres well to glass and aluminum.
Feasibility of Rapid Classification of Edible Salts by a Compact Low‐Cost Laser‐induced Breakdown Spectroscopy Device

We investigated feasibility of a compact, low-cost, laser-induced breakdown spectroscopy (LIBS) device made up of a Q-switched, diode-pumped, solid-state laser and a nongateable miniature spectrometer for the classification of edible salts. LIBS spectra of edible salts from 12 different geographic origins were obtained by this compact LIBS device. The detection limits of the compact LIBS device for potassium, magnesium, and calcium with effective discrimination power were sufficient to classify the edible salts. The classification model was developed by the multivariate analysis of the LIBS spectra. The comparison of the LIBS results with inductively coupled plasma-atomic emission spectroscopy analysis indicates that the clustering of principal component scores was well dominated by chemical compositions of the salts. The cross- and external validations of the classification model showed reasonable performance (98.3 and 87.5% correctness, respectively). Our results indicate that rapid classification of edible salts can be realized by a compact, low-cost LIBS device.
Nonequilibrium effects in supersonic induction plasma

Supersonic plasma jets find applications in plasma chemistry and plasma processing, metallurgy, experimental physics, and space technology. Usually the plasma in these jets deviates from chemical and thermal equilibrium. To optimize the industrial process detailed study of nonequilibrium effects in supersonic flow is required. In the article we apply numerical simulation to study the supersonically accelerated argon plasma flow downstream of the induction plasma torch. We compare the jets exhausting from two different convergent-divergent nozzles by means of a two-temperature model. The results show that the axial electron number density is rather convective flux controlled than recombination-ionization reaction controlled in both cases. However, the recombination resulting in electron gas heating is more essential in the jet flowing from the nozzle with a higher outlet Mach number. The composition of the jet exhausting from the nozzle with a lower outlet Mach number remains almost unchanged (“frozen”) un.
Small-world Rouse networks as models of cross-linked polymers

We use the recently introduced small-world networks (SWNs) to model cross-linked polymers, as an extension of the linear Rouse chain. We study the SWN dynamics under the influence of external forces. We focus on the (structurally and thermally averaged) stretching of the SWN, which we determine numerically through diagonalization and analytically using an approximate expression for the SWN density of states. We show that stretching is related to the probability of a random walker over the network to return to its origin. We compare our SWN results to the corresponding ones for Cayley trees.
Evaluation of adhesive and elastic properties of polymers by the BG method

The work of adhesion and the elastic contact modulus of the pair of interacting materials are a prerequesite in order to study adhesive interactions between solids. For small material samples, the contact modulus is usually evaluated by depth-sensing indentation of sharp indenters, while the work of adhesion is determined by direct measurements of pull-off force of a sphere. These measurements are unstable due to the instability of the load–displacement diagrams under tension, and they can be greatly affected by the roughness of the contacting solids. Using experiments for polyvinylsiloxane samples, it is shown how the work of adhesion and the elastic contact modulus of materials may be quantified using the BG method. This is a non-direct method based on an inverse analysis of a stable region of the experimental force–displacement curves. The BG method is simple and robust. Nevertheless, the extracted values of both characteristics vary within the same polymer sample due to contact areas that possess interacting polymer molecules in various orientations. It was found that the average values of characteristics are very stable and the work of adhesion of polymers may be treated as a material parameter in statistical sense.
Fundamental Flame Velocities of Pure Hydrocarbons I : Alkanes, Alkenes, Alkynes Benzene, and Cyclohexane

The flame velocities of 37 pure hydrocarbons including normal and branched alkanes, alkenes, and alkynes; as well as benzene and cyclohexane, together with the experimental technique employed are presented. The normal alkanes have about the same flame velocity from ethane through heptane with methane being about 16 percent lower. Unsaturation increases the flame velocity in the order of alkanes, alkenes, and alkynes. Branching reduces the flame velocity.
An equation of state for liquids

A comparatively simple and accurate equation of state has been developed for the liquid state. The proposed equation has the form where K and q are constants dependent on temperature. The equation is tested for validity against P-V-T data for aldehydes obtained in the course of this investigation. Literature data on alkanes, alcohols, and water were also utilized to confirm the validity of the equation. A critical comparison of the proposed equation with the Hudleston equation reveals the former to yield more satisfactory prediction of P-V-T behavior of liquids.
Analysis of parameters affecting the shelf life of liquid whole egg

In our measurements we tested the changes in viable cell count in liquid whole eggs. Central complex rotation design was used in planning our experiments, and response surface method (RSM) was applied to analyze the effect of each parameter (pH, storage temperature, storage time and preservative content) on the viable cell count. Based on our measurements, in addition to the storage time, the pH value and storage temperature of liquid egg samples significantly affect (p < 0.01) the viable cell count, but any inhibitory effect of preservatives (Na benzoate, K sorbate mixture) on microbial growth could not be clearly detected. Using the secondary polynomial model which was adjusted to our data, the measurements were defined very well; therefore it is hoped that our results will afford real help in estimation of the microbiological condition of liquid whole egg products which are preserved by various methods.
Microwave Spectrum, Barrier to Internal Rotation, 14N Nuclear Quadrupole Interaction, and Normal‐Coordinate Analysis in Methylisocyanate, Methylisothiocyanate, and Methylthiocyanate

The microwave spectra of methylthiocyanate, methylisocyanate, and methylisothiocyanate have been re‐examined under high resolution. The rotational constants of methylthiocyanate are A = 15 703.0±2.0 MHz, B = 4155.59±0.1 MHz, and C = 3354.16±0.1 MHz. The barrier to internal rotation of the methyl group determined from the Q‐branch splittings in the v = 0 torsional state is 1600±80 cal/mole. Analysis of the 14N quadrupole splitting yields the following coupling constants: χaa = −3.13±0.05 MHz, χbb = 2.19±0.05 MHz, χcc = 0.94±0.05 MHz. The barrier to internal rotation in methylisocyanate is found to be 83±15 cal/mole from the splitting of the K = 0, m = ±3 lines, and χaa is 2.86±0.03 MHz. The corresponding parameters in methylisothiocyanate are found to be 304±50 cal/mole and 1.90±0.03 MHz. The microwave data are consistent with a CNC angle of 147°—148° in methylisothiocyanate as opposed to 140° in methylisocyanate and indicates C–N bond lengths in these compounds of 1.43–1.45 A. The observed spectra of meth.
Changes in Asphaltene Properties during Hydrotreating of Heavy Crudes

Precipitation with n-heptane and characterization of asphaltenes were carried out for products obtained during hydrotreating of Maya heavy crude oil. Hydrotreating experiments were conducted in a pilot plant at constant pressure, hydrogen-to-oil ratio, and space-velocity. Reaction temperature was varied in the range of 380−440 °C. Maya crude and hydrotreated products were characterized by API gravity and sulfur, nitrogen, nickel, vanadium, and asphaltenes contents. Elemental analysis, metals content, VPO apparent molecular weight, and NMR measurements were performed in the asphaltenes fraction. The effects of reaction temperature on asphaltenes properties during hydrotreating are discussed in terms of changes in heteroatoms contents and structural parameters.
Amperometric determination of selected persistent organic pollutants and heavy metals using horseradish peroxidase biosensor.

Persistent organic pollutants and heavy metals are released into the environment through different anthropogenic processes. They are of concern because they tend to bioaccumulate in the food chain and show adverse health effects ranging from acute to chronic toxicity. These pollutants need therefore to be monitored to conserve the environment. Conventionally, samples are sent to a laboratory for analysis by standard techniques such as chromatography and spectroscopy. Although these conventional techniques display high accuracy and low detection limits, they are expensive, require the use of highly trained personnel and tedious sample preparation. In comparison, electrochemical methods such as biosensors are sensitive, low cost and simple to operate. In this thesis, the determination of selected persistent organic pollutants (polybrominated diphenyl ethers, polybrominated biphenyls and polychlorinated biphenyls) and heavy metals (Cd, Pb and Cu) was achieved by the use of amperometric inhibition biosensor based on horseradish peroxidase (HRP) immobilized on the surface of platinum-polyaniline modified electrode. Polyaniline (PANI) film was electrochemically deposited on the platinum electrode surface. The film was characterized by cyclic voltammetry and spectrometric techniques. The CV results proved that the PANI was electroactive and exhibited a fast reversible electrochemistry. Characteristic Ultraviolet–Visible and Fourier Transform Infrared features of the polymer film were identified. They revealed that PANI film synthesized in this study is the conductive emeraldine salt. Horseradish peroxidase based biosensor was constructed by electrostatic attachment of the enzyme onto Pt-PANI electrode surface. Spectrometric and cyclic voltammetric results indicated that the immobilized HRP retained its bioelectrocatalytic activity towards the reduction of hydrogen peroxide. The Pt/PANI/HRP biosensor showed a linear response over a concentration range of 0.05 to 3.17 mM with a detection limit of 36.8 nM. Apparent MichaelisMenten constant ( app M K ) was calculated as 1.04 mM. This implied that the HRP biosensor had a high affinity for H2O2. Furthermore, the fabricated biosensor showed high sensitivity, good reproducibility, repeatability and long-term stability. The Pt/PANI/HRP biosensor was applied to the determination of selected persistent organic pollutants and heavy metals. The latter was found to inhibit the HRP enzyme’s activity.
Response of Grape Rootstocks to Soil Moisture Stress

Studies on root and shoot morphology, endogenous hormones and water use efficiency in five grape rootstocks namely Dogridge, 1613 C, Salt Creek, St. George and Vitis champinii clone (VC Clone) at three levels of moisture stress viz., no stress (100% irrigation), 50% stress (50% irrigation) and 100% stress (without irrigation) for 14 days revealed that Dogridge and Salt Creek rootstocks maintained the highest ratios of root to shoot length and root to shoot dry weight as compared to other rootstocks. Water use efficiency increased with increased soil moisture stress and was the highest in Dogridge and Salt Creek. The abscisic acid content in the leaves of Dogridge was maximum at 50% stress followed by that of Salt Creek. Similarly the cytokinin content (both t-ZR and DHZR) was minimum in Dogridge and Salt Creek at 50% stress while it was maximum in 1613 C and St.George. The root to shoot length ratio was positively correlated with ABA content under moisture stress conditions. The higher levels of abscisic acid content in Dogridge and Salt Creek under soil moisture stress suggested their better drought tolerance capacity through a reduction of stomatal conductance and increased water use efficiency.
Reversible hydrogen storage of multi-wall carbon nanotubes doped with atomically dispersed lithium

The doping of dispersed lithium (Li) onto multi-wall carbon nanotubes (CNTs) was performed by a solution method for hydrogen storage. The sample with a Li content of 1.2 wt% shows a maximal reversible hydrogen storage capacity of 3.9 wt% at 77 K and 106.66 kPa, which exceeds that of the un-doped CNTs by three times. According to the analyses of X-ray photoelectron spectroscopy, adsorption heat and nitrogen adsorption isotherms, the strong interaction between hydrogen molecules and the Li-doped CNTs, as well as the better charge isolation state of Li, may contribute to the improved hydrogen storage capacity. However, excessive Li may result in a lowering of the charge isolation state and a decrease in specific surface area and pore volume, and thus deteriorate the hydrogen storage capacity.
1 Dissolved oxygen measurements on Uberabinha River for determining the oxygenation constant

Eight stations were chosen, in the twenty-one kilometers of the Uberabinha River, for DO measurements. As a result, two different modeling approaches were adopted to calculate the oxygenation constant (k1). In this paper, the modeling results of the segment of the river in Brazil are presented. Experimental data provides a very useful tool to calculate the oxygenation constant (k1). DO measurements can help the analyses of all weekly and positions variations of dissolved oxygen, replacing the unique value of one measurement in two models. The results of deoxygenation and reaeration constants versus time have shown a representative overview of the surface water quality status.
An Investigation of Solute Solubility in the Propellant HFA-134a

The reformulation of pressurized metered dose inhalers (MDIs) with hydrofluoroalkanes (HFAs) from chlorofluorocarbons (CFCs) has given rise to many solubility challenges. Compounds and excipients previously used in CFCs were observed to have significantly different solubility values in HFA-134a. In this investigation, the solubility values of solid organic solutes were determined in pure HFA-134a and HFA-134a with cosolvent (0 – 20% w/w ethanol). The solubilities of solid solutes in HFA-134a were also compared with those in 2H,3H-decafluoropentane (DFP) in order to assess the suitability of DFP as a liquid model propellant. The experimental set of solutes display diverse physicochemical properties and yielded solubility values that ranged over four orders of magnitude. The experimental solubilities were compared to calculated values obtained from ideal solubility and regular solution theory models. While the theoretical models did not offer absolute solubility estimations, a clear correlation with the ideal solubility (melting point) was noted. Further consideration utilizing multiple linear regression models afforded correlations based on molecular properties. Regression models, containing melting point and logP (or molar volume) resulted in promising correlations in both pure HFA-134a and HFA-134a/cosolvent systems where the average absolute errors ranged from 0.49 to 0.82 log units, (average factor errors of 3.09 and 6.61, respectively). In general, a linear relationship was observed between log mole fraction solubility in HFA-134a and fraction ethanol. The effect on solubilization ranged from 1.3 to 99.4 times when 20% w/w ethanol was introduced, relative to pure HFA-134a.
Total Chlorine-Free Bleaching of Populus deltoides Kraft Pulp by Oxone

Since the bleaching process is one of the most important environmental pollutant stages in the pulp and paper industry, here, the total chlorine-free (TCF) bleaching of poplar kraft pulp by applying Oxone and peroxide under alkaline conditions has been investigated. The pulp samples were bleached in two stages of Oxone () treatment using an A sequence (A: acid pretreatment), and then the treated pulps were bleached by peroxide (P) to achieve target brightness (about 80%). The influence of various reaction parameters such as alkali charge, temperature, reaction time, and bleaching agent dosage was optimized. The final achieved brightness was more than 78%. Accelerated aging experiments showed more stability in brightness for the Oxone treated pulp, because alkali Oxone bleaching stops thermal degradation. Similarly, the AP bleaching sequence was found to be effective in regaining some strength that had been lost during acidification of the pulp. Improvement in pulp strength made with acid treatment was achieved along with significant amount of lignin removal and it demonstrates the feasibility of Oxone in TCF bleaching. Furthermore, other results indicated the feasibility of Oxone bleaching as an environmentally favorable alternative TCF bleaching sequence, compared with elemental chlorine-free bleaching approaches and also other TCF bleaching sequences.