The qualitative analysis of nanodiamonds by FTIR spectrometry as photoacoustic (PAS), diffuse-reflectance (DRIFT), and attenuated total reflection (ATR) modalities was evaluated for rapid and nondestructive analysis and comparison of nanodiamonds. The spectra reproducibility and signal-gathering depth was compared. The assignment of characteristic bands showed that only six groups of bands were present in spectra of all the modalities with appropriate sensitivity: 1760 (C=O stretch, isolated carboxyl groups); 1640–1632 (H–O–H bend, liquid water); 1400–1370 (non-carboxyl C–O–H in-plane bend and CH2 deformation); 1103 (non-carboxyl C–O stretch); 1060 (in-plane C–H bend, non-aromatic hydrocarbons and carbohydrates); and 940 cm–1 (out-of-plane carboxyl C–O–H bend). DRIFT provides the maximum number of bands and is capable of measuring hydrogen-bonded bands and CHX groups. ATR provides the good sensitivity for water and C–H/C–C bands in the range 2000–400 cm–1. PAS-FTIR reveals less bands than DRIFT but more intense bands than ATR-FTIR and shows the maximum sensitivity for absorption bands that do not appear in ATR-IR spectra and are expedient for supporting either DRIFT or PAS along with depth-profiling. Thus, all three modalities are required for full characterization of nanodiamonds surface functional groups.

Mineral surfaces have been demonstrated to play a central role in prebiotic reaction, which are supposed to be at the basis of the origin of life. Among the various molecules proposed as precursors for these reactions, one of the most interesting is formamide. Formamide has been shown to be a pluripotent molecule, generating a wide distribution of relevant pre-biotic products. In particular, the outcomes of its reactivity are strongly related to the presence of mineral phases, acting as catalysts toward specific reaction pathways. Even if the mineral-products relationship has been deeply studied for a large pool of materials, the fundamental description of the formamide reactivity over the mineral surface at a microscopic level is missing in the literature. In particular, a key step of formamide chemistry at surfaces is its adsorption on the available interaction sites. This report aims to investigate the adsorption of formamide over a well-defined amorphous silica, chosen as model mineral surface. An experimental IR investigation of formamide adsorption has been carried out and its outcomes have been interpreted on the basis of first principles simulation of the process adopting a realistic model of the amorphous silica.

Diabetic patients need long-term and frequent glucose monitoring to assist in insulin intake. The current finger-prick devices are painful and costly which make noninvasive glucose sensors highly demanded. In this review paper, we discuss several advanced electromagnetic (EM) wave based technologies for noninvasive glucose measurement, including infrared (IR) spectroscopy, photoacoustic (PA) spectroscopy, Raman spectroscopy, fluorescence, optical coherent tomography (OCT) and microwave sensing. Development and progress of each method are discussed regarding fundamental principle, system setup and experimental results. Despite the promising achievements reported previously, there is no established product to obtain FDA approval or survive marketing test. Limitations and prospects of these techniques are discussed at the end of this review.

Three octahedral iron(III) nitrate complexes with dimethylated urea ligand isomers, [hexakis(N,N’-dimethylurea-O)iron(III)] nitrate (compound 1), trans-[diaquatetrakis(N,N-dimethylurea-O)iron(III)] nitrate (compound 2) and [hexakis(N,N-dimethylurea-O)iron(III)] nitrate trihydrate (compound 3) were prepared and characterized with single crystal X-ray diffraction, IR, Raman and UV-VIS methods. In compounds 1 and 3, six dimethylurea ligands coordinate to the central FeIII ion via the oxygen in octahedral geometry and the ligands are arranged in a propeller-like manner, dividing the complex cations into two sides. In compound 1, the dimethylurea propellers screw in the opposite direction on the two sides of the complex and in compound 3, they are arranged with the same handedness on the two sides. The complexes have helical chirality. The two sides of the complex cations differ not only in the rotation direction of the ligands but also in the hydrogen bond formation. On one side of the complex cation, the ligands form intermolecular hydrogen bonds only with the crystal waters, meanwhile on the other side of the complex, the ligands form hydrogen bonds only with the nitrate ions. In compound 2, [Fe(N,N-dimethylurea)4(H2O)2]3+ cations form layers that are separated by interconnected NO3- ions forming a hydrogen bonding system and connecting the complex cations A-s and B-s. The three crystallographically different nitrate ions each form four hydrogen bonds in a way that they have one bidentate O atom and two monodentate O atoms, however, the anions differ in their hydrogen bonding. The spectroscopic characteristics of compound 2 were determined by IR measurements on the deuterated compound 2 as well.

Phytochromes are biological photoswitches that translate light into a physiological function. Spec-troscopic techniques are essential tools in molecular research on these photoreceptors. This review is directed to summarize how resonance Raman and IR spectroscopy contributed to the under-standing of structure, dynamics, and reaction mechanism of phytochromes, outlining the substan-tial experimental and theoretical challenges and describing the strategies to master them. It is shown that the potential of the various vibrational spectroscopic techniques can be most efficient-ly exploited in integral approaches by combination with theoretical methods as well as other ex-perimental techniques.

Introduction of Cl- and O- atoms into C4-vinyl carbocations was studied by X-ray diffraction analysis and IR spectroscopy. Chlorine atoms are weak electron acceptors in ordinary molecules, but within vinyl carbocations, manifest themselves as strong electron donors that accept a positive charge. The attachment of a Cl atom directly to a C=C bond leads to an increase in the e-density on it, exceeding that of the common double bond. The positive charge should be concentrated on the Cl atom, and weak δ- may appear on the C=C bond. More distant attachment of the Cl atom—to a C atom adjacent to the C=C bond—has a weaker effect on it. If two Cl atoms are attached to the Сγ atom of the vinyl cation, as in Cl2СγСδHСαHCH3, then the cation switches to the allyl type with two practically equivalent and almost uncharged СγСδСα bonds. When such a strong nucleophile as the O atom is introduced into the carbocation, a protonated ester molecule with a C-O(H+)-C group and a C=C bond forms. Nonetheless, in the future, there is still a possibility of obtaining carbocations with a non-protonated C-O-C group.

Nowadays, diamonds are widely used in science and technology. However, the properties of diamonds due to their defects are not fully understood. In addition to optical methods, positron annihilation spectroscopy (PAS) can be successfully used to study defects in diamonds. Positrons are capable of detecting vacancies, small and large clusters of vacancies induced by irradiation, by providing information about their size, concentration, and chemical environment. By mapping in the infrared (IR) range, it is possible to consider the admixture composition of the main inclusions of the whole plate. The article presents the results of the study of defects in synthetic diamond plates, one of which was irradiated by electrons. Presents data about the distribution of the defect concentration obtained by Infrared spectroscopy. PAS with a monochromatic positron beam can be used as a non-destructive technique of detecting defects (vacancy) distribution over the depth of diamond plates.

Films obtained from a main biopolymer phase of fish gelatin (GelA, 3% w/w) encapsulated with cinnamon essential oil (CEO, 0.03 – 0.48% v/w) and loaded with bacterial cellulose nanocrystals (BCNCs, 0.06% w/w) at pH = 3.5 were characterized. CEO-GelA/BCNCs films were prepared by casting and analyzed in terms of thickness, light transmittance (TT) and haze (H), surface hydrophobicity, tensile properties, chemical composition, and water solubility (WS). All tested films displayed outstanding optical properties (TT > 89.4%), with haze slightly exceeding a 3% value only when the highest CEO loading was used during nanoemulsion preparation. The CEO plasticizing effect yielded an increase in the elongation at break (EAB, from 0.84% up to 3.79%), which corresponded to a decrease in tensile strength (TS, from 8.98 MPa down to 1.93 MPa). The FT-IR spectra of films revealed a good degree of interaction among single nanoemulsion components via hydrogen bonding. The intrinsic hydrophobic nature of the CEO negatively impacted the WS (from 52.08% down to 8.48%) of the films. Results obtained in this work confirmed the possibility to produce packaging systems from renewable sources to be potentially used in the form of edible films/coatings for preserving water-sensitive food products, both vegan-based (fruits/vegetables), and animal-based (meat/seafood).

In our study we investigated the accelerated aging process of PLA under 253.7 nm UV-C irradiation with the use of GPC, NMR, FTIR, DSC methods and formal kinetic analysis. The results of GPC and DSC indicated a significant degree of destructive changes in PLA macromol-ecules, while spectroscopic methods NMR and FTIR showed maintenance of PLA main structural elements even after a long time of UV exposure. In addition to that, the GPC method displayed the formation of a high-molecular fraction starting from 24 hours of irradiation, and an increase in its content after 144 hours of experiment. It has been showed for the first time that a distinctive feature of prolonged UV exposure is the occurrence of intra- and intermolecular radical recom-bination reactions, leading to the formation of a high-molecular fraction of PLA decomposition products. This causes the observed slowdown of the photolysis process. It was concluded that photolysis of PLA is a complex of physicochemical processes, the mechanism of which depends on morphological changes in a solid phase of the polymer under UV radiation.

The direct methane to methanol (MTM) oxidation is a grand challenge in catalysis, with profound economical implications for the modern chemical industry. Bioinspired metal-organic frameworks (MOFs) with active iron and copper sites have been emerging very recently as innovative catalytic platforms to accomplish the MTM conversion under mild conditions. This review discusses the current state of the art regarding the application of MOFs with iron and copper catalytic centers to perform the MTM reaction, with a focus on the diverse spectroscopic techniques used to unveil the electronic and structural properties of the MOF catalysts at a microscopic level. We explore the synthetic strategies employed to incorporate iron and copper sites into different MOF topologies, the efficiency and selectivity of the iron- and copper-bearing MOF catalysts, and the ensuing MTM reaction mechanisms proposed on the basis of spectroscopic characterization supported by theory. In particular, we evidence how the combination of complementary spectroscopic tools probing different regions of the electromagnetic spectrum is particularly useful to reach a satisfactory understanding of the key reaction pathways and intermediates. Finally, we provide a critical perspective on future directions to advance the use of MOFs to accomplish the MTM reaction.

: Dacarbazine, DAC, 5-(3,3-dimethyltriazeno)imidazol-4-carboxamideis is an imidazole-carboxamide derivative, that is structurally related to purines. DAC belongs to the triazene compounds, which are a group of alkylating agents with antitumour and mutagenic properties. DAC is a non-cell cycle specific drug, active on all phases of cellular cycle. In the frame of this work the 3d-metal complexes (cobalt and copper) with dacarbazine were synthesized. Their spectroscopic properties by the use of FT-IR, FT-Raman and 1HNMR were studied. The structures of dacarbazine and its complexes with copper(II) and cobalt(II) were calculated using DFT methods. The effect of metals on the electronic charge distribution of dacarbazine was discussed on the basis of calculated NBO atomic charges. The reactivity of metal complexes in relation to ligand alone was estimated on the basis of calculated energy of HOMO and LUMO orbitals. The aromaticity of imidazole ring in dacarbazine and the complexes was compared (on the basis of calculated geometric indices of aromaticity). Thermal stability of the investigated 3d-metal complexes with dacarbazine and the products of their thermal decomposition were analyzed.

Four leather substrates from different animals were treated by dispersions containing hydrophilic composite silica-hyperbranched poly(ethylene imine) xerogels. Antimicrobial activity was introduced by incorporating silver nanoparticles and /or benzalkonium chloride. The gel precursor solutions were also infused before gelation to titanium oxide powders typically employed for induction of self-cleaning properties. The dispersions from these biomimetically premade xerogels integrate environmentally friendly materials with short coating times. Scanning electron microscopy (SEM) provided information on the powder distribution onto the leathers. Substrate and coating composition were estimated by infrared spectroscopy (IR) and ener-gy-dispersive X-ray spectroscopy (EDS). Surface hydrophilicity and water permeability were assessed by water-contact angle experiments. The diffusion of the leather's initial components and xerogel additives into the water were measured by Ultraviolet-Visible (UV-Vis) spectroscopy. Protection against GRAM- bacteria was tested for Escherichia coli, Pseudomonas aeruginosa, and Klebsiella Pneumoniae against GRAM+ bacteria for Staphylococcus aureus, and Enterococcus faecalis and against fungi for Candida albicans. Antibiofilm capacity experiments were performed against Staphylococcus aureus, Klebsiella Pneumoniae, Enterococcus faecalis, and Candida albicans. The application of xerogel dispersions proved an adequate and economically feasible alternative to the direct gel formation into the substrate’s pores for the preparation of leathers intended for medical uses

Currently, synthetic diamonds are finding new applications. Quantum devices can be created based on diamond plates with the desired concentration of defects in the structure of the crystal lattice. NV color centers can be used in quantum applications by irradiating plates with high-energy particles, followed by annealing at temperatures above 800°C to develop the spin-optical properties of the centers Diamond plates are subjected to electron irradiation and much less often to proton irradiation. As a result, synthetic diamond plates with NV centers ob-tained by proton irradiation are less studied, although proton irradiation makes it possible to obtain a layered structure of NV centers. In this work, single crystal diamond plates irradiated with protons were studied using polarization microscopy, IR spectroscopy and ODMR spectros-copy. It is shown that when creating NV centers, the distribution and concentration of C – defects in the sample, as well as mechanical stresses before and after irradiation (with subsequent an-nealing), can differ significantly from each other.

The acylation of unsymmetrical N-benzylbispidinols in aromatic solvents without external base led to formation of supramolecular gels, which possess different thickness and stability depending on the substituents in para-positions of benzylic group and nature of acylating agent as well as on the nature of the solvent used. Structural features of the native gels as well as of their dried forms were studied by complementary techniques including FT IR- and ATR-spectroscopy, AFM, TEM, SEM, SAXS. Structures of the key crystalline compounds were established by X-ray diffraction. Analysis of obtained data allowed speculating on the crucial structural and condition factors that governed the gel formation. The most important factors were: (i) absence of base, either external or internal; (ii) presence of HCl; (iii) presence of carbonyl and hydroxyl groups to allow hydrogen bonding; (iv) presence of two (hetero)aromatic rings at both sides of the molecule. The hydrogen bonding involving amide carbonyl, hydroxyl at 9th position and, very probably, ammonium N-H+ and Cl- anion appear to be responsible for the formation of infinite molecular chains required for the first step of gel formation. Subsequent lateral cooperation of molecular chains into fibers occured, presumably, due to the aromatic pi-pi-stacking interactions. sc-CO2 drying of the gels gave rise to aerogels morphology different from that of air dried samples.

The interfacial polymerization (IP) of piperazine (PIP) and trimesoyl chloride (TMC) has been extensively utilized to synthesize nanofiltration (NF) membranes. However, it is still a huge challenge to monitor the IP reaction, because of the fast reaction rate and the formed ultra-thin film. Herein, two effective strategies were applied to reduce the IP reaction rate: (1) the introduction of hydrophilic interlayers between the porous substrate and the formed polyamide layer, and (2) the addition of macromolecular additives in the aqueous solution of PIP. As a result, in situ Fourier transform infrared (FT-IR) spectroscopy was firstly used to monitor the IP reaction of PIP/TMC with hydrophilic interlayers or macromolecular additives in the aqueous solution of PIP. Moreover, the formed polyamide layer growth on the substrate was studied in a real-time manner. The in situ FTIR experimental results confirmed that the IP reaction rates were effectively suppressed and that the formed polyamide thickness was reduced from 138 ± 24 nm to 46 ± 2 nm according to TEM observation. Furthermore, an optimized NF membrane with excellent performance was consequently obtained, which included boosted water permeation of about 141–238 (L/m²·h·MPa) and superior salt rejection of Na₂SO₄ > 98.4%.

Sol-gel route represents a valuable technique to obtain functional materials, in which organic and inorganic members are closely connected. Herein four hybrid materials, containing caffeic acid entrapped in a silica matrix at 5, 10, 15 and 20 wt%, were synthesized and characterized through FT-IR and UV-Vis spectroscopy. FT-IR analysis was also performed to evaluate the ability to induce the hydroxyapatite nucleation. Despite some structural changes occurred on the phenol molecular skeleton, hybrid materials showed scavenging properties vs DPPH and ABTS+ radicals, which was dependent on the tested dose and on the caffeic acid wt%. Finally, the SiO₂/caffeic acid materials have been proposed as valuable antibacterial agents against Escherichia coli and Enterococcus faecalis.

Reactions of picolinamides with 1,3-propanesultone in methanol followed by the treatment with ketones led to a series of previously unknown chemical transformations, yielding first pyridinium salts (2a-f) with a protonated endocyclic nitrogen atom and then heterocyclic salts (3a-j) containing a 4-imidazoline ring. The structures of intermediate and final products were determined by IR and 1H, 13C NMR spectroscopy and X-ray study. The effects of the ketone and alcohol structures on the product yield were studied by quantum-chemical calculations. The stability of salts 3a-j towards hydrolysis and alcoholysis makes them excellent candidates for the search of new types of biologically active compounds.

Platinum(II) complexes have been found to be effective against cancer cells. Cisplatin curbs cell replication by interacting with the deoxyribonucleic acid (DNA), eventually leading to cell death and reducing cell proliferation. In order to investigate the ability of platinum complexes to affect cancer cells, two examples from the class of polyflurophenylorganoamidoplatinum(II) complexes were synthesised and tested on isolated DNA. The two compounds trans-[N,N’-bis(1,2,3,5,6-pentafluorophenyl)ethane-1,2-diaminato(1-)](2,3,4,5,6-pentafluorobenzoato)(pyridine)platinum(II) (PFB), and trans-[N,N’-bis(1,2,3,5,6-pentafluorophenyl)ethane-1,2-diaminato(1-)](2,4,6-trimethylbenzoato)(pyridine)platinum(II) (TMB) were compared with cisplatin through their reaction with DNA. Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy was applied to analyse the interaction of the Pt^(II) complexes with DNA in the hydrated, dehydrated and rehydrated state. These were compared with control DNA in acetone/water (PFB, TMB) and isotonic saline (cisplatin) under the same conditions. Principle Component Analysis (PCA) was applied to compare the ATR-FTIR spectra of the untreated control DNA with spectra of PFB and TMB treated DNA samples. Disruptions in the conformation of DNA treated with the Pt^(II) complexes upon rehydration were mainly observed by monitoring the position of the IR-band around 1711 cm^-1 assigned to the DNA base-stacking vibration. Furthermore, other intensity changes in the phosphodiester bands of DNA at ~1234 cm^-1 and 1225 cm^-1 and shifts in the dianionic phosphodiester vibration at 966 cm^-1 were observed. The isolated double stranded DNA (dsDNA) or single stranded DNA (ssDNA) showed different structural changes when incubated with the studied compounds. PCA confirmed PFB had the most dramatic effect by denaturing both dsDNA and ssDNA. Both compounds, along with cisplatin, induced changes in DNA bands at 1711, 1088, 1051 and 966 cm^-1 indicative of DNA conformation changes. The ability to monitor conformational change with infrared spectroscopy paves the way for a sensor to screen for new anticancer therapeutic agents.

A series of defective ZSM-5 zeolites (~300 nm, SiO₂/Al₂O₃ ratio of 55, 100, 400 and 950) were intentionally prepared and systematically studied by XRD, SEM, ²⁹Si MAS NMR, argon physisorption, NH₃-TPD and FT-IR technologies. The nature, the amount and the accessibility of the acid sites of defective ZSM-5 zeolites are greatly different from reported ZSM-5 zeolites with perfect crystal structure. The co-existed strong Brønsted acid sites (Si(OH)Al) and weak Brønsted acid sites (hydroxyl nests) over defective ZSM-5 zeolites might lead to unique catalytic function. Zn(C₂H₅)₂ was grafted onto defective ZSM-5 zeolites through chemical liquid deposition (CLD) method. Interestingly, FT-IR spectroscopy studies find that Zn(C₂H₅)₂ was preferentially grafted on the hydroxyl nests with weak acidity rather than the Si(OH)Al groups with strong acidity over different defective ZSM-5 zeolites. Particularly, home-built operando dual beam FTIR-MS was applied to study the catalytic performance of Zn species locating at different sites of defective ZSM-5 zeolites under n-hexane transformation. Results show that Zn species grafted over hydroxyl nests obtain better dehydrogenation performance than Zn species over framework aluminum. This study provides guidance for the rational design of highly efficient alkane dehydrogenative aromatization catalysts.

Sodium-phosphate-based glass-ceramics (GCs) are promising materials for a wide range of applications, including solid-state sodium-ion batteries, microelectronic packaging substrates, and humidity sensors. This study investigates the impact of 24-hour heat-treatments at varying temperatures on Na-Ge-P glass, with a focus on (micro)structural, electrical, and dielectric properties of prepared GCs. Various techniques such as powder X-ray diffraction (PXRD), infrared spectroscopy-attenuated total reflection (IR-ATR), and scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) are employed. With the elevation of heat-treatment temperature, crystallinity progressively rises; at 450 °C, the microstructure retains amorphous traits featuring nanometric grains, whereas at 550 °C, heat-treatment results in fully crystallized structures characterized by square-shaped micron-scale grains of NaPO3. The insight into the evaluation of electrical and dielectric properties is provided by Solid-State Impedance Spectroscopy (SS-IS), revealing a strong correlation with the conditions of controlled crystallization and observed (micro)structure. The glass-ceramic heat-treated at 450 °C achieves the highest DC conductivity of 2.30×10–8 Ω–1 cm–1 at 393 K. As the heat-treatment temperature rises, the crystallization of the NaPO3 phase depletes the glass matrix of mobile Na+ ions, resulting in a reduction in DC conductivity. Dielectric parameters also decrease with rising heat-treatment temperature, with the glass-ceramic heat-treated at 550 °C displaying the lowest permittivity of 19.37 and the dielectric loss of 0.008. This research uncovers the intricate relationship between heat-treatment conditions and material properties, emphasizing that controlled crystallization allows for precise modifications to microstructure and phase composition within remaining glassy phase, ultimately facilitating fine-tuning of material properties.

In this study we have investigated the effect of the addition of Nb2O5 (up to 5 mol%) on the structure and luminescent properties of ZnO-B2O3 glass doped with 0.5 mol % Eu2O3 by using of infrared (IR), Raman and photoluminescence (PL) spectroscopy. Physical properties as molar volume, oxygen packing density and glass transition temperature were determined using the results of differential thermal analyisis (DTA) and Archimedes principle for density. IR and Raman spectra revealed that niobium ions incorporate into the base zinc borate glass as NbO4 trtraherda and NbO6 octahedra. A strong red emission from the 5D0 level of Eu3+ ions was registered under near UV (392 nm) excitation using the sharp 7F0 - 5L6 transition of Eu3+. The integrated fluorescence intensity ratio R (5D0 → 7F2/5D0 → 7F1) was calculated to estimate the degree of asymmetry around the active ion, suggesting a location of Eu3+ in non-centrosymmetric sites. The higher Еu3+ luminescence emission observed in zinc borate glasses containing 1÷5 mol% Nb2O5 compared to the Nb2O5-free zinc borate glass evidences that Nb2O5 is suitable component for modification of host glass structure and improving the emission intensity.

Deposition/printing of materials with sub-1 μm precision and size (cross sections) is required for optical and electrical micro-devices. Crystalline c-ITO (Indium tin oxide) nanostructures were patterned on glass with a precision that formed gaps of 20-50 nm between individual disks or lines of ∼ 250 nm diameter or width. The absorbed energy density [J/cm3] followed the second order dependence on pulse energy. This facilitated high resolution and precision for nanoscale laser writing at the 515 nm laser wavelength. Patterns for optical elements such as circular gratings and micro-disks were laser printed using ITO as a resist. Unexposed amorphous a-ITO was chemically removed in aqueous 1% vol. HF solution. This use of a-ITO as solid-resist is promising for metamaterial and micro-optical applications.

With the improvement of software copyright protection awareness, code obfuscation technology plays a crucial role in protecting key code segments. As the obfuscation technology becomes more and more complex and diverse, it has spawned a large number of malware variants, which make it easy to evade the detection of anti-virus software. Malicious code detection mainly depends on binary code similarity analysis. However, the existing software analysis technologies are difficult to deal with the growing complex obfuscation technologies. To solve this problem, this paper proposes a new obfuscation-resilient program analysis method, which is based on the data flow transformation relationship of the intermediate representation and the graph network model. In our approach, we first construct the data transformation graph based on LLVM IR. Then, we design a novel intermediate language representation model based on graph networks, named DFSGraph, to learn the data flow semantics from DTG. DFSGraph can detect the similarity of obfuscated code by extracting the semantic information of program data flow without deobfuscation. Extensive experiments prove that our approach is more accurate than existing deobfuscation tools when searching for similar functions from obfuscated code.

Edible mushrooms have been recognized as highly nutritional food for a long time, due to their specific flavor, texture and also for therapeutic effects. This study proposes a new simple approach, based on FT-IR analysis, followed by statistical methods, in order to differentiate three wild mushrooms species from Romanian spontaneous flora, namely Armillaria mellea, Boletus edulis and Cantharellus cibarius. The preliminary data treatment consisted of data set reduction with principal component analysis (PCA), which provided scores for the next methods. Linear discriminant analysis (LDA) manage to 100% classify the three species and the cross validation step of the method returned 97.4% of correctly classified samples. Only one A. mellea sample overlapped on B. edulis group. When kNN was used in the same manner as LDA, the overall percent of correctly classified samples from the training step was 86.21%, while for holdout set the percent raised at 94.74%. The lowered values obtained for the training set was due to one C. cibarius sample, two B. edulis and five A. mellea, which were placed to other species. Anyway, for holdout sample set, only one sample from B. edulis was misclassified. The fuzzy c-means clustering (FCM) analysis successfully classified investigated mushroom samples according to their species, meaning that in every partition the predominant specie had the biggest DOMs, while samples belonging to other specie had lower DOMs.

The (benzylthio)acetic acid (HBTA) and some aminopyrimidines, namely 2-aminopyrimidine (2-AP), 5-aminopyrimidine (5-AP), 2-amino-4,6-dimethylpyrimidine (2-A-4,6-DMP) and 2,4,6-triaminopyrimidine (2,4,6-TAP), were successfully embodied as structural units into the construction of a total of four novel supramolecular organic frameworks. The received crystalline solids were inspected by single crystal X-ray diffraction (SC XRD) in order to obtain insight into the structural and supramolecular facets. The SOFs deriving from 2-AP, 5-AP as well as 2-A-4,6-DMP crystallize in the form of true co-crystals (1-3), while the one originating from 2,4,6-TAP crystallizes as salt solvate (4). The SC XRD results indicated the different contents of structural residues present in the asymmetric units of the crystals 1-4 despite the using the same molar ratio of molecular co-formers in each case. The molecular structures of co-crystals 1-3 consist of either one neutral residue of each starting components (1 and 3) or a half nonionized residue of aminopyrimidine ingredient and one neutral residue of acidic specie (2). The asymmetric unit of salt solvate 4 is composed of two ionized residues of each co-former (two 2,4,6-TAP+ cations and two BTA- anions) and one MeOH solvent molecule. The most extensive H-bonding network is observed in the crystal structure of salt solvate 4. The relevant molecular ingredients in co-crystals 1-3 are mainly hold together by the neutral Ocarboxylic–H···Npyrimidine and Namine–H···Ocarboxylic H-bonds. In the case of aggregate 4, the corresponding ionic residues are predominantly sustained by the charged-assisted Npyrimidinium–H···Ocarboxylate and Namine–H···Ocarboxylate hydrogen interactions. The MeOH solvent incorporated into the crystal lattice of adduct 4 is also involved in H-bonding by simultaneously serving as the single donor in OMeOH–H···S and the single acceptor in Namine–H···OMeOH H-bonds afforded the structural diversity within the 2,4,6-TAP+ cations and BTA- anions. Other weaker sets of additional non-covalent contacts existing in the crystal structures of analyzed conglomerates are involved in the self-assembly, stabilization and expansion of total supramolecular organic frameworks. The fact of the formation of non-covalent bonded supramolecular organic frameworks in question is also reflected in corresponding results obtained through elemental analysis (EA), Fourier transform infrared spectroscopy (FT−IR) and thermal analysis (TG/DSC).

This work reports measurements of calcified gallstone elemental compositions using laser-induced optical emission spectroscopy. The experimental results support the importance of the magnesium concentration in gallstone growth. Granular stones reveal an increased magnesium concentration at the periphery of the granules, suggesting the inhibition of further growth. Non-granular gallstones reveal lower overall magnesium concentrations but with higher values near the center.

The present study investigates the relationship between the local structure, photocatalytic ability, and cathode performances in sodium-ion batteries (SIBs) and lithium-ion batteries (LIBs) using Ni-substituted goethite nanoparticles (Ni_xFe_1-xOOH NPs) with a range of 'x' values from 0 to 0.5. The structural characterization was performed applying various techniques, including X-ray diffractometry (XRD), Thermogravimetry differential thermal analysis (TG-DTA), Fourier Transform Infrared Spectroscopy (FT-IR), X-ray absorption spectroscopy (XANES/EXAFS), both measured at room temperature (RT), and ⁵⁷Fe Mössbauer spectroscopy recorded at RT and at low temperatures (LT) from 20 K to 300 K, Brunauer-Emmett-Teller surface area measurement (BET), and diffuse reflectance spectroscopy (DRS). In addition, the electrical properties of Ni_xFe_1-xOOH NPs were evaluated by impedance spectroscopy. XRD showed the presence of goethite as the only crystalline phase in prepared samples with x ≤ 0.20, and goethite and α-Ni(OH)₂ in the samples with x > 0.20. Sample with x = 0.10 (Ni10) showed the highest photo-Fenton ability with a first-order rate constant value (k) of 15.8×10^-3 min^-1. The ⁵⁷Fe Mössbauer spectrum of Ni0, measured at RT, displayed a sextet corresponding to goethite, with an isomer shift (δ) of 0.36 mm s^-1 and a hyperfine magnetic distribution (B_hf) of 32.95 T. Moreover, the DC conductivity decreased from 5.52×10^-10 to 5.30×10^-12 (Ω.cm)^–1 with 'x' increasing from 0.10 to 0.50. Ni20 showed the highest initial discharge capacity of 223 mAh g^-1, attributed to its largest specific surface area of 174.0 m² g^-1. In conclusion, Ni_xFe_1-xOOH NPs can be effectively utilized as visible-light-activated catalysts and active cathode materials in secondary batteries.

One of the important issues being explored in Industry 4.0 is a collaborative mobile robots. This collaboration requires precise navigation systems, especially indoor navigation systems where GNSS (Global Navigation Satellite System) cannot be used. To enable precise localization of robots, different variations of navigation systems are being developed, mainly based on trilateration and triangulation methods. Triangulation systems are distinguished by the fact that they allow precise determination of an object’s orientation, which is important for mobile robots. An important feature of positioning systems is the frequency of position updates based on measurements. For most systems it is 10-20 Hz. In our work, we propose a high-speed 50 Hz positioning system based on the triangulation method with infrared transmitters and receivers. In addition, our system is completely static, i.e. it has no moving/rotating measurement sensors, which makes it more resistant to disturbances (caused by vibrations, wear and tear of components, etc.). In this paper we describe the principle of the system as well as its design. Finally, we present tests of the built system, which show centimeter positioning accuracy with a position update frequency of 50 Hz.

By slowly evaporating 4-bromo-2-methylbenzonitrile at room temperature, it was possible to make a single organic nonlinear optical crystal. The grown crystal's crystalline nature was verified, and the unit cell characteristics are provided as a = 4.08Å, b = 6.61 Å, c = 28.93Å, α = 90º, β = 90º, γ = 90º. The functional groups of the crystal produced were identified using the FTIR and FT-Raman spectra. The UV cutoff wavelength is found at 221.6 nm, and the transparency nature of the crystal was analyzed in the optical studies.  The band gap of the grown crystal was estimated using the Taucs’ plot. The violet and red emissions of photoluminescence are discussed. A high dielectric constant was received at a low frequency. The TG/DTA curve shows that the grown crystal was stable up to 125.59 ºC.  The Kurtz-Perry powder technique was applied to confirm the Second Harmonic Generation's (SHG) nature. By using the agar diffusion method, the antibacterial property of the grown 4B2MBN crystal was determined.

Demand for development of the convergence industry, research studies on electrical conductivity, thermal characteristics, semiconductors, motors, and batteries using special materials have come to the fore. Meanwhile, molybdenum (Mo) exhibits relatively small inorganic qualities, and the thermal conductivity rate is applied to various fields. In this study, in-depth characteristics were considered regarding the concentration of thermal characteristics, IR car terminal characteristics, and IR ve-hicles. This study calculated each phase temperature of the molybdenum sputtered specimens in the steady state according to the heat transfer theory. When the molybdenum-sputtered fabric’s metal layer pointed to the outside air, the heat transfer rate (Q) was high at 5748.3W, In contrast, if the molybdenum sputtered film’s metal layer of the pointed toward the heat source, the heat transfer rate (Q) was low at 187.1W. As a result of measuring the IR transmittance, the infrared transmit-tance of the molybdenum sputtering-treated sample was significantly reduced compared to the untreated sample. In the case of untreated samples, the transmittance ranged from 92.7 to 42.0%. When only the cross part was treated with molybdenum sputtering and the molybdenum surface was directed toward the IR irradiator, the IR transmittance was 66.8~0.7%. It is believed that the molybdenum sputtering polyamide samples produced in this study can be applied to multifunc-tional military wear, biosignal detection sensors, semiconductor products, batteries, etc., by utilizing excellent electrical properties, stealth functions, IR blocking properties, and lightness for infrared thermal imaging detectors.

Abstract:The Schiff bases obtained from formylmenthone and o-, m-, p-toluidine behave as bidentate ligands with O and N donor atoms in Ni(ll) and Cu(II) complexes by the type NiL2 and CuL2.(H2O)2. The donor atoms and the possible geometry for the complexes were assigned by means of chemical, thermodifferential analyses and electronic, EPR and IR spectra.

Saponite is a trioctahedral 2:1 smectite with the ideal composition MxMg3AlxSi4-xO10(OH,F)2.nH2O (M = interlayer cation). Both the success of the saponite synthesis and the determination of its applications depends on robust knowledge of the structure and composition of saponite. Among the routine characterization techniques spectroscopic methods are the most common. This review, thus, provides an overview of various spectroscopic methods to characterize natural and synthetic saponite with focus on the extensive work by one of the authors (JTK). The IR and Raman spectra of natural and synthetic saponites are discussed in detail including the assignment of the observed bands. The crystallization of saponite is discussed based on the changes in the IR and Raman spectra and a possible crystallization model is provided. Infrared emission spectroscopy has been used to study the thermal changes of saponite in-situ including the dehydration and (partial) dehydroxylation up to 750˚C. 27Al and 29Si Magic-Angle-Spinning Nuclear Magnetic Resonance Spectroscopy is discussed (as well as 11B and 71Ga for B- and Ga-Si substitution) with respect to, in particular, Al(IV)/Al(VI) and Si/Al(IV) ratios. X-ray Photoelectron Spectroscopy provides besides chemical information also some information related to the local environments of the different elements in the saponite structure as reflected by their binding energies.

Spatially resolved, line-of-sight measurements of aluminum monoxide emission spectra in laser ablation plasma are used with Abel inversion techniques to extract radial plasma temperatures. Contour mapping of the radially deconvolved signal intensity shows a ring of AlO formation near the plasma boundary with the ambient atmosphere. Simulations of the molecular spectra were coupled with the line profile fitting routines. Temperature results are presented with simultaneous inferences from lateral, asymmetric radial, and symmetric radial AlO spectral intensity profiles. This analysis indicates that we measured shockwave phenomena in the radial profiles, including a temperature drop behind the blast wave created during plasma initiation.

This article discusses laser-induced laboratory-air plasma measurements and analysis of hydroxyl (OH) ultraviolet spectra. New experiments with Q-switched laser pulses illustrate occurrence of molecular recombination spectra for time delays of the order of several dozen of microseconds after plasma initiation. The computation of the emission spectra utilizes line strength data that are communicated as a supplementary file. Applications of detailed OH computations include laser-induced plasma and combustion analyses, to name but two applications.

This article reports new measurements of laser-induced plasma hypersonic expansion measurements of diatomic molecular cyanide (CN). Focused, high-peak power 1064-nm Q-switched radiation of the order of 1 TW/cm² generates optical breakdown plasma in a cell containing a 1:1 molar gas mixture of N₂ and CO₂ at a fixed pressure of 1.1 × 10⁵ Pascal and in a 100 ml/min flow of the mixture. Line-of-sight (LOS) analysis of recorded molecular spectra indicate the outgoing shockwave at expansion speeds well in excess of Mach number 5. Spectra of atomic carbon confirm an increased electron density near the shock wave, and equally, molecular CN spectra reveal higher excitation temperature near the shockwave. The results are consistent with corresponding high-speed shadow graphs obtained by visualization with an effective shutter speed of five n anosecond. In addition, LOS analysis and application of integral inversion techniques allow inferences about the spatio-temporal distribution of the plasma.

After 2010, the source model of the microSelectron HDR Afterloader System was slightly modified from the previous model. Granero et al. named the modified source model “mHDR-v2r (revised model mHDR-v2)” and the previous model “mHDR-v2”. They concluded that the dosimetric differences arising from the dimensional changes between the mHDR-v2 and mHDR-v2r designs were negligible at almost all locations (within 0.5 % for r ≥ 0.25 cm), the two-dimensional anisotropy function difference between the two sources is found 2.1 % at r = 1.0 cm when compared with the results of the other experimental group. To confirm this difference, we performed a full Monte Carlo simulation without the energy fluence approximation. This is useful near the radiation source where charged-particle equilibrium does not hold. The two-dimensional anisotropy function of the TG-43U1 dataset showed a few percent difference between the mHDR-v2r and mHDR-v2 sources. There was no agreement in the immediate vicinity from the source (0.10 cm and 0.25 cm), when compared to Granero et al. in mHDR-v2r sources. The differences in these two-dimensional anisotropy functions were identified.

Acne vulgaris has multifactorial pathogenesis which may include insulin resistance. To investigate whether insulin resistance is a causative factor in acne vulgaris development, this study and a systematic review were conducted. 41 acne vulgaris patients and 47 healthy BMI-matched controls were involved. Glucose and insulin fasting serum levels were obtained, HOMA-IR was calculated, insulin resistance was diagnosed in cases with HOMA-IR value over 2.1. The mean±SD values for glucose fasting serum level were as follows: 94.88±7.731 [mg/dl] in study group and 79.51±7.175 [mg/dl] in controls (p<0.001). The mean±SD insulin fasting serum levels were 14.47±6.394 [µIU/mL and 11.83±4.309 [µIU/mL](p=0.059), respectively. The HOMA-IR mean±SD value calculated for the study group was 3.4±1.49 and in the control group 2.34±0.909 (p<0.001).Out of 41 patients 32 were diagnosed with insulin resistance (78%) and 26 of the 47 controls 26 were diagnosed with IR (55%) (p=0.026). Insulin resistance diagnosis was statistically more common among the acne patients compared to the controls. In the articles reviewed insulin resistance was found to be more frequent in acne vulgaris patients. Both our study and the papers analysed indicate that insulin resistance might be an independent factor in acne vulgaris development and should be considered when diagnosing and treating acne.

Background Polycystic ovary syndrome (PCOS) is a common hormonal disorder worldwide among women of reproductive age. It is characterized by endocrine, reproductive, and metabolic abnormalities. Insulin resistance (IR) is one of its most important clinical features, associated with metabolic disorders and increased risk of type 2 diabetes (T2D). This study aimed to explore the whole blood gene expression profiling related to IR in PCOS patients compared to controls. Methods Blood RNA was extracted from 5 PCOS and 5 non-PCOS women with matched age and BMI. Homeostasis model assessment (HOMA-IR) was used to estimate the IR. The expression of IR genes was analyzed by Profiler PCR array. Results Both groups have similar levels of HOMA-IR (p>0.05). However, differential expression levels were observed between them. Fourteen genes were upregulated and 26 genes were downregulated in PCOS samples. Among the upregulated genes (>2 fold-change, p-value<0.05) are ADIPOQ, ADIPOR1, OLR, IGF-1, and APOE. Downregulated genes (>-2 fold-change, p-value<0.05) include HK-2, IRS1, and SERPINE1. These genes are involved in insulin and adipokines signaling, commonly dysregulated in T2D. They are also involved in innate immunity and inflammatory processes and are essential for lipid and carbohydrate metabolism. Conclusion Our finding suggests that despite both groups having no difference in IR level, there are differentially expressed genes involved in the IR pathway.

The world is facing new challenges every day; however, with the spread of the pandemic around the world, this new challenge is different. The pandemic is increasing and concentrating various challenges simultaneously. Although different sectors are facing consequences, the most important sectors, that is, health and economy are the most affected. When the pandemic began, it was not known how long it would last, which complicated health and economic planning. Therefore, it is important for decision makers and the public to know the predictions and expectations of the future of these challenges. In this work, the current situation is analyzed. Then, an expectation model is developed based on the statistics of the pandemic using a growth rate model based on an exponential and logarithmic rate of increase. Based on the available open data about the pandemic spread, the model can successfully predict future expectations, including the duration and maximum number of cases of the pandemic. The model uses the equilibrium point as the day the cases decrease. The model can be used for planning and the development of strategies to overcome these challenges.

Meteorites represent the recoverable portions of asteroids occurring between Mars and Jupiter within the solar system that reach the surface of the Earth. Meteorites are rare extraterrestrial objects studied extensively to improve understanding of planetary evolution. In this work, calibration-free laser-induced breakdown spectroscopy (CF-LIBS) evaluates quantitative elemental and molecular analysis of the Dergaon meteorite, an H 4-5 chondrite fall sample, Assam, India. Spectral signatures of H, N, O, Na, Mg, Al, Si, P, K, Ca, Ti, Cr, Mn, Fe, Co, Ni, Ir, are measured. Along with the atomic emission, this work reports as well molecular emission from FeO molecules. The concentration of the measured elements obtained using CF-LIBS are in close agreement with earlier reports. The elements H, N and O and their concentrations are estimated using CF-LIBS for the first time. This study applies laser spectroscopy to establish presence of Ni, Cr, Co, and Ir in meteorites. Elemental analysis forms the basis for establishment of potential molecular composition of the Dergaon meteorite. Moreover, the elemental analysis approach bodes well for in-situ analyses of extraterrestrial objects including applications in planetary rover missions.

The fluorinated organic compounds have superior physicochemical properties than general organic compounds due to the strong C-F single bond, and widely used in medicine, biology, pesticides, and materials science. In order to gain a deeper understanding of the physicochemical properties of fluorinated organic compounds, fluorinated aromatic compounds have been investigated by various spectroscopic techniques. 2-Fluorobenzonitrile and 3-fluorobenzonitrile are important fine chemical intermediates, and their excited state S1 and cationic ground state D0 vibrational features remain unknown. In this paper, we used two-color resonance two photon ionization (2-color REMPI) and mass analyzed threshold ionization (MATI) spectroscopy to study S1 and D0 states vibrational features of 2-fluorobenzonitrile and 3-fluorobenzonitrile. The precise excitation energy (band origin) and adiabatic ionization energy were determined to be 36028 2 cm-1 and 78650 5 cm-1 for 2-fluorobenzonitrile; and 35989 2 cm-1 and 78873 5 cm-1 for 3-fluorobenzonitrile, respectively. The density functional theory (DFT) at the levels of RB3LYP/aug-cc-pvtz, TD-B3LYP/aug-cc-pvtz, and UB3LYP/aug-cc-pvtz were used to calculate the stable structures and vibrational frequencies for the ground states S0, excited state S1, and cationic ground state D0, respectively. Franck-Condon spectral simulations for transitions of S1 S0 and D0 S1 were performed based on above DFT calculations. The theoretical and experimental results are in good agreement. The observed vibrational features in S1 and D0 states are assigned according to the simulated spectra and the comparison with structurally similar molecules. Several experimental findings and molecular features were discussed in detail.

We demonstrate that the conductivity of graphene on thin-film polymer substrates can be accurately determined by reflection-mode air-plasma-based THz time-domain spectroscopy (THz-TDS). The phase uncertainty issue associated with reflection measurements is discussed, and our implementation is validated by convincing agreement with graphene electrical properties extracted from more conventional transmission-mode measurements. Both the reflection and transmission THz-TDS measurements reveal strong nonlinear and instantaneous conductivity depletion across an ultra-broad bandwidth under relatively high incident THz electrical field strengths.

Tengchongite is a uranyl molybdate uranium mineral and it was found and named by Chen 1985.No more scholars studied on tengchongite after Chen’s work, The identification of this mineral has only been confirmed by single crystal X-ray diffraction. In the paper, micro laser Raman spectroscopy and infrared spectroscopy are used to identify the spectroscopy properties of tengchongite. The studies fill in the gaps of more than 30 years in terms of the molecular spectroscopy research of tengchongite. The mineral has an ideal model of Ca(UO₂)₆(MoO₄)₂O₅•12H₂O its bands attributed to the vibrating units are clearly identified in the Raman spectrum. Symmetric stretching modes at 812 cm^-1 and 839 cm^-1 are assigned to ν1 (UO₂)²⁺ ,The ν3 antisymmetric stretching modes of (UO₂)²⁺ are observed at 896 cm^-1, Symmetric stretching modes at 419^-1 and 440 cm^-1 are assigned to ν2 (UO₂)²⁺ .Symmetric stretching modes at 919cm-1 are assigned to ν1(MoO₄)^2-,The ν3 antisymmetric stretching modes of (MoO₄)^2- are observed at 752 cm^-1, the in-plane ν2(MoO₄)^2-and the out-of-plane ν4(MoO₄)^2- bending modes are at 169 cm^-1 and 254 cm^-1. IR spectrum of tengchongite shows the major uranyl band at 858 cm^-1 and 693 cm^-1, Mo-O bonds are observed at about 985 cm^-1 and 780 cm^-1, and H₂O groups are present with a wide range peaks from 3100 cm^-1 to 3500 cm^-1 and 1647 cm^-1, and the band at 1432.4 cm^-1 is probably due to the stretching vibration hydroxyl (OH^-1), therefore, tengchongite contains may include hydroxyl and its chemical formula needs to be modified .

In this study, changes in the microstructure of coal tar pitch during successive processes, including pyrolysis, polycondensation, and crystallization, were examined in connection with the resulting variations in structure factors, as measured by XRD analysis, and functional groups, as confirmed by FTIR spectroscopy. To this end, four zones were defined based on variations in crystallinity, which were indicated by d002 and Lc. Each zone was further characterized by interpreting crystallinity development in relation to changes in functional groups and specimen height. At around 400 °C, polycondensation occurred as the C-Har and C-Hal peaks decreased in intensity. These peak reductions coincided with the formation of mesophase spheres, resulting in enhanced crystallinity. Subsequently, at around 500 °C, the peak intensity of C-H and COOH decreased, which was attributed to the release of large amounts of gasses. This led to sharp volume changes and a temporary reduction in crystallinity. All these results suggest that changes in the functional groups of coal tar pitch at lower temperatures (600 °C or less) during the carbonization process are closely associated with variations in its crystallinity. The major findings of the present study provide valuable insights for designing highly effective processes in the manufacturing of synthetic graphite blocks using CTP as a binder material, including by selecting appropriate temperature ranges to minimize volume expansion and crystallinity degradation and determining the lowest possible carbonization temperature to ensure adequate binder strength.

Parthenium incanum (Mariola) is used in Mexico to treat stomach and liver disorders. Reports have shown that the genus Parthenium contains biologically active metabolites. This work aimed to isolate and identify biologically active compounds with trypanocidal activity. The extracts were obtained through static maceration and extraction with successive reflux using different solvents. After that, they were fractionated with column chromatography, and the obtained fractions were compared by TLC; similar fractions were pooled and concentrated. A bioguided assay was performed with S. aureus ATCC 25923, using agar diffusion techniques and bioautography to determine preliminary biological activity. Active fractions were obtained and purified from a preparative TLC plate. The obtained compounds were identified as parthenin and coronopolin by TLC, FT-IR, and HPLC-MS. Finally, they were evaluated against the Ninoa strain of Trypanosoma cruzi, obtaining an IC50 of up to 45±2.5 ppm. It was concluded that P. incanum contains compounds with trypanocidal activity.

This work presents the design and analysis of a novel metal-insulator-insulator-metal (MIIM) rectenna with an added meta lens on top of it for efficient and robust infrared (IR) energy harvesting at 28.3 THz. To ensure maximum transfer of the captured IR radiations by an antenna with better impedance matching, the log-spiral antenna terminals are used as rectenna electrodes while two different insulators are placed between its feeding terminals to form the MIIM rectenna. A split ring-based resonating metasurface is designed and placed on the top of the MIIM rectenna to focus the incoming electromagnetic radiations. The characterization of the MIIM rectenna with added meta lens, in terms of absorbed E-field, is performed for the four different work function metals (gold aluminum, silver, and copper) as well as four combinations of aluminum oxide, titanium oxide, zinc oxide, and copper oxide as insulators. The focusing of illuminating IR radiations by the integrated meta lens to the rectenna structure enhances its field-capturing characteristic by more than 400% as compared to conventional structures. In addition, the proposed design shows improved rectification properties in terms of better impedance matching and rectification efficiency, particularly for the best configuration of Au-Al2O3-Cu2O-Cu rectenna with added metasurface. Future applications of this study include the development of efficient IR energy harvesting systems for remote sensing, wireless communication, and other IoT devices.

The last decade the impulse-radio ultra-wideband (IR-UWB) radar sensors have tended to substitute the gold standard, polysomnography (PSG), for the acquisition of the primary vital signs of the human body. However, the main drawback of the radar sensor is its sensitivity to the environmental noise and body motion. In this work, we aim to investigate whether radar sensor recordings of the chest and heart motion can be accurate substitutes to the PSG chest and heartbeat signals measurements. In terms of this scientific issue, we develop an innovative pipeline of handling the radar-based recordings, which includes: (a) the motion detection, (b) the extraction of the respiration, heartbeat and activity vital signs and (c) the estimation of the respiratory and heartbeat rates, i.e., the RR and HR, respectively. Our experimental results, applying our proposed methodology to 5 subjects during their sleep, showed that the radar sensor’s measurements can be comparative to the those producted by the PSG. Moreover, the corresponding RR and HR frequencies were proven to have Pearson’s correlation, between the radar and the PSG, greater than 0.9 and 0.78, respectively. Finally, the relative errors between the PSG, and the radar-based RR and HR rates were proven to be less than 6% and 10%, respectively.

Background: Industry revolution 4.0 (IR.4.0) paradigm, nurses were required to have adequate competencies to carry out their professional duties. Digital information should be mastered by the nursing student. Purpose: This study aims to explain digital literacy competencies on nursing students in the era of IR 4.0 in the Indonesian context. Methode: A literature review was conducted in this study using Rayyan Systematic Reviews Software. Results: There was 14 literature analyzed describing Student’s Information literacy competency and Internet of Thing. Conclusion: Digital literacy for nursing students today is an inevitability, and nursing students who have digital literacy competencies have the potential to be able to increase nursing knowledge and skills as ontological competencies in their learning process.

Atomic force microscopy (AFM) has been extensively used for the nanoscale characterization of polymeric materials. The coupling of AFM with infrared spectroscope (AFM-IR) provides another advantage to the chemical analyses and thus helps to shed light upon the study of polymers. In this perspective paper, we review recent progress in the use of AFM-IR in polymer science. We describe first the principle of AFM-IR and the recent improvements to enhance its resolution. We discuss then the last progress in the use of AFM-IR as a super-resolution correlated scanned-probe IR spectroscopy for chemical characterization of polymer materials dealing with polymer composites, polymer blends, multilayers and biopolymers. To highlight the advantages of AFM-IR, we report here several results in studying crystallization of both miscible and immiscible blends as well as polymer aging. Then, we demonstrate how this novel technique can be used to determine phase separation, spherulitic structure and crystallization mechanisms at the nanoscale, which have never been achieved before. The review also discusses future trends in the use of AFM-IR in polymer materials, especially in polymer thin film investigation.

Interferometry is used in magnetic fusion devices to measure the line-1 averaged electron density. It is based on detecting changes in the refractive index of electromagnetic waves traveling through a plasma. The adequate frequency of these electromagnetic waves depends on several limitations. First the maximum expected peak electronic density must be lower than the cutoff density for that frequency. This means that the waves can still propagate through the plasma when the maximum density is reached. In this sense, IR interferometers operating in the infrared región are themost suitable. With such low wavelengths, mechanical vibrations become an important issue and a complementary interferometer to cancel these vibrations must be used. These arrangements are called two color interferometers. In this paper some measurements that were obtained from the TJ-II double color IR FPGA-based processing system that were never published before are shown and analyzed. The line-averaged electron density is computed in real time (100 μs).

A portable Fourier Transform Spectrometer (B3M-IR) is built and used to measure atmospheric trace gases in the city of Beijing during Olympic Games in 2008. A short description of the instrument is first provided in this paper. A detailed spectral analysis is then presented. The total columns of ozone (O3), carbon monoxide (CO), methane (CH4) and nitrous oxide (N2O) are retrieved from the ground-based solar absorption spectra recorded by the B3M-IR during the Olympic Games. Lacking validation data, only the retrieved total column of O3 is compared with that retrieved by MAX-DOAS, which is deployed at the same station. The mean difference between the two methods of measurement is 6.5%, demonstrating the performance and reliability of B3M-IR.

Thermal infrared imagery provides temperature information on target objects, and has been widely applied in non-destructive testing. However, thermal infrared imagery is not always able to display detailed textures of inspected objects, which hampers the understanding of geometric entities consisting of temperature information. Although some commercial software has been developed for 3D thermal model displays, the software requires the use of expensive specific thermal infrared sensors. This study proposes a cost-effective method for 3D thermal model reconstruction based on image-based modeling. Two smart phones and a low-cost thermal infrared camera are employed to acquire visible images and thermal images, respectively, that are fused for 3D thermal model reconstruction. The experiment results demonstrate that the proposed method is able to effectively reconstruct a 3D thermal model which extremely approximates its corresponding entity. The total computation time for the 3D thermal model reconstruction is intensive while generating dense points required for the creation of a geometric entity. Future work will improve the efficiency of the proposed method in order to expand its potential applications to in-time monitoring.

We describe electron temperature measurements in the SSX MHD wind tunnel using two different methods. First, we estimate T_e along a chord by measuring the ratio of the C__III 97.7 nm to C_IV 155 nm line intensities using a vacuum ultraviolet monochrometer. Second, we record a biasing scan to a double Langmuir probe to obtain a local measurement of T_e. The aim of these studies is to increase the Taylor state lifetime, primarily by increasing the electron temperature. Also, a model is proposed to predict magnetic lifetime of relaxed states and is found of predict the lifetime satisfactorily. Furthermore, we find that proton cooling can be explained by equilibration with the electrons.

This work examines atomic and molecular signatures in laser-induced plasma in standard ambient temperature and pressure environments, including background contributions to the spectra that depend on the laser pulse-width. Investigations include solids, gases, and nano-particles. Abel inversions of measured line-of-sight data reveal insight into the radial plasma distribution. For nominal 6 nanosecond laser pulses and for pulse-energies in the range of 100 to 800 mJ, expansion dynamics and turbulence due to shock phenomena are elucidated to address local equilibrium details that are frequently assumed in spatially averaged emission spectroscopy. Chemical equilibrium computations reveal temperature dependence of selected plasma species. Specific interests include atomic hydrogen (H) and cyanide (CN). Atomic hydrogen spectra indicate axisymmetric shell structures and isentropic expansion of the plasma kernel over and above the usual shockwave. The recombination radiation of CN emanates within the first 100 nanoseconds for laser-induced breakdown in a 1:1 CO2:N2 gas mixture when using nanosecond laser pulses to create the micro-plasma. The micro-plasma is generated using 1064 nm, 150 mJ, 6 ns Q-switched Nd:YAG laser radiation. Measurements of the optical emission spectra utilize a 0.64 m Czerny-Turner type spectrometer and an intensified charge-coupled device.

This work communicates cavity ring-down spectroscopy (CRDS) of methylidyne (CH) in a chemiluminescent plasma that is produced in a microwave cavity. Of interest are the rotational lines of the 0-0 vibrational transition for the A-X band and the 1-0 vibrational transition for the B-X band. The reported investigations originate from CH-radical research in 1996 that constituted the first case of applying CRDS to the CH radical. The report also includes recent analysis that shows excellent agreement of measured and computed data, and it communicates CH line strength data.

This study applied multiple scientific approaches to establish the significance of an old work of art, Red Guitar, by examining its historical origin and the color materials used in its creation. Furthremore, the study provides thus far unknown pieces of Olga Picasso's family history to be added to her biography. Scientific approaches included digital X-ray radiography, X-ray fluorescence spectroscopy, infrared Fourier transform spectroscopy, Raman spectroscopy, and elemental thermal conductivity analysis. This combination of techniques provided broad confirmation about the time when the painting was created. The work includes colors (white, black, blue, yellow, green, red, and brown/red) and prevalent use of lead-and iron-based historic pigments Chrome Yellow, Yellow Ochre and Red Ochre. It also documents the use of unconventional materials, the colorant Pigment red 4 and nitrocellulose. This investigation led to the conclusion that the art, Red Guitar, is genuine and in accord with Picasso’s work during the first two decades of the 20th century.

Functional osseoconductive coatings based on hydroxylapatite (HAp) and applied preferentially by atmospheric plasma spraying to medical implant surfaces are a mainstay of modern implantology. During contact with the hot plasma jet, HAp particles melt incongruently and undergo complex dehydration and decomposition reactions that alter their phase composition and crystallographic symmetry, and thus, the physical and biological properties of the coatings. Surface analytical methods such as laser-Raman and nuclear magnetic resonance (NMR) spectroscopies are useful tools to assess the structural changes of HAp imposed by heat treatment during their flight along the hot plasma jet. In this contribution, the controversial information on the existence or non-existence of oxyapatite, i.e. fully dehydrated HAp as a thermodynamically stable compound is highlighted.

This work communicates a review on Balmer series hydrogen beta line measurements and applications for analysis of white dwarf stars. Laser-induced plasma investigations explore electron density and temperature ranges comparable to white dwarf star signatures such as Sirius B, the companion to the brightest star observable from the earth. Spectral line shape characteristics of the hydrogen beta line include width, peak separation, and central dip-shift, thereby providing three indicators for electron density measurements. The hydrogen alpha line shows two primary line-profile parameters for electron density determination, namely, width and shift. Both Boltzmann plot and line-to-continuum ratios yield temperature. The line-shifts recorded with temporally- and spatially- resolved optical emission spectroscopy of hydrogen plasma in laboratory settings can be larger than gravitational redshifts that occur in absorption spectra from radiating white dwarfs. Published astrophysical spectra display significantly diminished Stark or pressure broadening contributions to red-shifted atomic lines. Gravitational redshifts allow one to assess the ratio of mass and radius of these stars, and subsequently, the mass from cooling models.

Methane (CH4) is the second most significant contributor to climate change after carbon dioxide (CO2), accounting for approximately 20% of the contributions from all the well-mixed greenhouse gases. Understanding the spatiotemporal distributions, and the relevant long-term trends are crucial to identifying the sources, sinks, and impacts on climate. Hyperspectral thermal infrared (TIR) sounders, including the Atmospheric Infrared Sounder (AIRS), the Cross-track Infrared Sounder (CrIS), and the Infrared Atmospheric Sounding Interferometer (IASI), have been used to measure global CH4 concentrations since 2002. This study analyzed nearly twenty years of data from AIRS and CrIS and confirmed a significant increase in CH4 concentrations in the mid-upper troposphere (around 400 hPa) from 2003 to 2020, with a total increase of approximately 85 ppb, representing a +4.8% increase in 18 years. The rate of increase was derived using global satellite TIR measurements is consistent with in-situ measurements, indicating a steady increase starting in 2007 and became stronger in 2014. The study also compared CH4 concentrations derived from the AIRS and CrIS against ground-based measurements from NOAA Global Monitoring Laboratory (GML) and found phase shifts in the seasonal cycles in the middle to high latitudes in the northern hemisphere, which is attributed to the influence of stratospheric CH4 that varies at different latitudes. These findings provide insights into the global budget of atmospheric composition and the understanding of satellite measurement sensitivity of CH4.

The pandemic of obesity worldwide has been recognized as a very important challenge. Within its complexity the identification of higher risk patients becomes essential since it seems unsustainable trying to offer access to treatment to all people with obesity. Several new approaches have recently been presented as important tools for risk stratification. This research applied some of these tools in a cross-sectional study involving adults with obesity classes I, II, III and super obesity. The participants had their cardiometabolic risk profile assessed. The study included adults with obesity, aged 18 to 50 years (n=404) who were evaluated for anthropometric, body composition, hemodynamic, physical fitness and biochemical assessments. These variables were used to identify the prevalence of risk factors for cardiometabolic diseases according to the classes of obesity, by gender and age group. The results showed a high prevalence of risk factors, especially among the upper classes of obesity (BMI &gt; 35 kg/m2) using single parameters as the waist circumference with almost 90% above the cut-off point. But there were also smaller numbers as the Glycated Hemoglobin whose prevalence was around 30%. Indexes like the atherogenic index of plasma (AIP) had the highest prevalence, with 100% of the male participants identified with increased risk for cardiovascular diseases.

Polarisation analysis in the mid-infrared fingerprint region was carried out on thin (∼1μm) Si and SiO2 films evaporated via glancing angle deposition (GLAD) method at 70∘ to the normal. Synchrotron-based infrared microspectroscopic measurements were carried out on the Infrared Microspectroscopy (IRM) beamline at Australian Synchrotron. Specific absorption bands, particularly Si-O-Si stretching vibration, was found to follow the angular dependence of ∼cos2θ, consistent with the absorption anisotropy. This unexpected anisotropy stems from the enhanced absorption in nano-crevices, which have orientation following the cos2θ angular dependence as revealed by Fourier transforming the image of the surface of 3D columnar films and numerical modeling of light field enhancement by sub-wavelength nano-crevices.

Infrared (IR) thermography is a powerful tool to measure temperature with a high space and time resolution. A particular interesting application of this technology is in the field of catalysis, where new insights to highly dynamic surface reactions are possible. This paper presents guidelines for the development of a reactor cell that can aid in the efficient exploitation of infrared thermography for the investigation of catalytic and other surface reactions. Firstly, the necessary properties of the catalytic reactor are described. In fact, special equipment must be developed to ensure the realization of true operando conditions in the IR thermography experiments. Here, we provide the guidelines to assemble a chemical reactor with an IR transmitting window through which the reaction can be studied with the infrared camera. Secondly, we analyze the requirements towards the catalytic system to be directly observable by IR thermography. This includes the need for a catalyst that provides a sufficiently high heat production (or absorption) rate. We present selected examples of catalytic reactions that can be monitored by IR thermography and showing the potential of the technology in revealing transient and steady state chemical phenomena.

Croton L. (Euphorbiaceae) is a very specious genus and consists of about 1,250 species, mainly distributed in tropical Asia and China. The first complete plastome sequence from the genus, Croton tiglium, is reported in this study (NCBI acc. No. MH394334). The plastome is 150,021 bp in length. The lengths of LSC and SSC are 111,654 bp and 18,167 bp, respectively. However, the length of the IR region is only 10,100 bp and includes only four rrn and four trn genes, and a small part of the ycf1 gene. We propose two-step IR contractions to explain this unique IR region of the C. tiglium plastome. First, the IR contracted from rps19-rpl2 to ycf2-trnL-CAA on the LSC/IRb boundary. Second, the IR contracted from ycf2-trnL-CAA to rrn16-trnV-GAC on the LSC/IRa boundary. In addition, duplicated copies of psaI genes were discovered in the C. tiglium plastome. Both copies were located side by side between accD and ycf4 genes, but one copy was pseudogenized because of a five-basepair (TAGCT) insertion in the middle of the gene following frameshift mutation. The plastome contains 112 genes, of which 78 are protein-coding genes, 30 are tRNA genes, and four are rRNA genes. Sixteen genes contain one intron and two genes have two introns. The infA gene is lost. Twelve large repeats were detected in the plastome. All large repeats are located in the LSC region. Also, 272 simple sequence repeats (SSRs) were identified. The penta-SSRs accounted for 45% of total SSRs, followed by mono- (32%), di- (12%), tetra (6%) and tri-SSRs (5%). Most of them were distributed in the large single copy (LSC) region (85%). In addition, 76% of the SSRs were located in the intergenic spacer (IGS). Phylogenetic analysis suggested that C. tiglium is a sister group of Jatropha curcas with 100% bootstrap support. Seven Euphorbiaceae species formed one clade with 100% bootstrap support.

We report the effects of surface passivation by depositing a hydrogenated amorphous silicon (a-Si:H) layer on the electrical characteristics of low temperature polycrystalline silicon thin film transistors (LTPS TFTs). The a-Si:H layer was optimized by hydrogen dilution and its structural and electrical characteristics were investigated. The a-Si:H layer in the transition region between a-Si:H and µc-Si:H resulted in superior device characteristics. Using an a-Si:H passivation layer, the field-effect mobility of the LTPS TFT was increased by 78.4% compared with a conventional LTPS TFT. Moreover, the leakage current measured at a V_GS of 5 V was suppressed because the defect sites at the poly-Si grain boundaries were well passivated. Our passivation layer, which allows thorough control of the crystallinity and passivation-quality, should be considered a candidate for high performance LTPS TFTs.

Genus Clematis is one of the largest within Ranunculaceae. Here we report the chloroplast genome of two Clematis species, C. brachyura and C. trichotoma endemic to Korea. The chloroplast genome lengths of C. brachyura and C. trichotoma are 159,532 bp and 159,170 bp, respectively. Gene contents in the complete chloroplast genomes of these two Clematis species are identical to that of most Ranunculaceae and other angiosperms. However, our data results demonstrated that genus Clematis has inversion and rearrangement events concerning gene rps4 gene, rps16 to trnH region, and trnL to ndhC region, and IR regions expansion. Comparison of IR regions among Ranunculaceae species revealed that Clematis species contained six protein coding genes (infA, rps8, rpl14, rpl16, rps3, and rpl22) usually found in the long single copy (LSC) region of other species. Phylogenetic analysis demonstrated that genus Clematis is closely related to genus Ranunculus. Differences in repeat structure, substitution rates, and IR expansion in genera Clematis and Ranunculus, explained their relationship. Clematis species showed slightly higher tandem repeats content than Ranunculus species. The six protein-coding genes showed lower synonymous substitution rates in the IR of Clematis species than in the LSC of Ranunculus species. Overall, the chloroplast genomes and results presented here provide important information on the evolution of Ranunculaceae.

The article describes facile one-pot, hi-yielding reactions to synthesize substituted 3,4-dimethyl-1H-pyrrole-2-carboxamide (3a–m) and carbohydrazide analogues (5a–l) as potential antifungal and antimicrobial agents. The structural integrity and purity of the synthesized compounds were assigned based on appropriate spectroscopic techniques. Synthesized compounds were assessed in vitro for antifungal and antibacterial activity. The compound 5h, 5i and 5j were found to be the most potent against A. fumigatus, with MIC value of 0.031 mg/mL. The compound 5f bearing a 2,6-dichloro group on the phenyl ring was found to be the most active broad spectrum antibacterial agent with MIC value of 0.039 mg/mL. The mode of action of the most promising antifungal compounds (one representative from each series; 3j and 5h) was established by their molecular docking to the active site of sterol 14α-demethylase. Molecular docking studies revealed a highly spontaneous binding ability of the tested compounds in the access channel away from catalytic heme iron of the enzyme, which suggested that the tested compounds inhibit this enzyme and would avoid heme iron related deleterious side effects observed with existing antifungal compounds.

Observation of parity-violating effects in chiral molecules is a long-standing challenge of the molecular spectroscopy community. In the microwave regime, the difference in transition frequencies between enantiomers is predicted to be below the mHz level, which is considerably beyond current experimental capabilities. The most promising future efforts combine vibrational spectroscopy, buffer gas cooling, and carefully chosen molecular candidates with large predicted parity-violating shifts. Here, we demonstrate for the first time high-precision differential microwave spectroscopy, achieving sub-Hz precision by coupling a cryogenic buffer gas cell with a tunable microwave Fabry-Perot cavity. We report statistically limited sub-Hz precision of (0.08±0.72) Hz, observed between enantiopure samples of (R)-1,2-propanediol and (S)-1,2-propanediol at frequencies near 15 GHz. We confirm highly repeatable spectroscopic measurements compared to traditional pulsed-jet methods, opening up new capabilities in probing subtle molecular structural effects at the 10−10 level and providing a platform for exploring sources of systematic error in parity-violation searches. We discuss dominant systematic effects at this level and propose possible extensions of the technique for higher precision.

In this paper, we consider the temporal development of the optical density of the H$_\alpha$ spectral line in a hydrogen laser induced plasma. This is achieved by using the so-called duplication method in which the spectral line is re-imaged onto itself and the ratio of the spectral line with it duplication is taken to its measurement without the duplication. We asses the temporal development of the self-absorption of the H$_\alpha$ line by tracking the decay of duplication ratio from its ideal value of 2. We show that when 20% loss is considered along the duplication optical path length, the ratio is 1.8 and decays to a value of 1.25 indicating an optically thin plasma grows in optical density to an optical depth of 1.16 by 400 ns in the plasma decay for plasma initiation conditions using Nd:YAG laser radiation at 120 mJ per pulse in a 1.11$\times10^{5}$ Pa hydrogen/nitrogen gas mixture environment. We also go on to correct the H$_\alpha$ line profiles for the self-absorption impact using two methods. We show that a method in which the optical depth is directly calculated from the duplication ratio is equivalent to standard methods of self-absorption correction when only relative corrections to spectral emissions are needed.

A hand-held laser-induced breakdown spectroscopy device was used to acquire spectral emission data from laser-induced plasmas created on the surface of cerium-gallium alloy samples with Ga concentrations ranging from 0 to 3 weight percent. Ionic and neutral emission lines of the two constituent elements were then extracted and used to generate calibration curves relating the emission line intensity ratios to the gallium concentration of the alloy. The Ga I 287.4 nm emission line was determined to be superior for the purposes of Ga detection and concentration determination.A limit of detection below 0.25% was achieved using a multivariate regression model of the Ga I287.4 nm line ratio versus two separate Ce II emission lines. This LOD is considered a conservative estimation of technique’s capability given the type of the calibration samples available and low power( 5 mJ per 1 ns pulse) and resolving power (λ/∆λ= 4000) of this handheld device. Nonetheless, the utility of the technique is demonstrated via a detailed mapping analysis of the surface Ga distribution of a Ce-Ga sample which reveals significant heterogeneity resulting from the sample production process.

Laser-induced breakdown spectroscopy (LIBS) of pharmaceutical drugs that contain paracetamol is investigated in air and argon atmospheres. Characteristic neutral and ionic spectral lines of various elements and molecular signatures of CN violet and C₂ Swan band systems are observed. The relative hardness of all drug samples is measured as well. Principal component analysis, a multivariate method, is applied in data analysis for demarcation purposes of the drug samples. The CN violet and C₂ Swan spectral radiances are investigated for evaluation of possible correlation of the chemical and molecular structures of the pharmaceuticals. Complementary Raman and Fourier-transform-infra-red spectroscopies are used record molecular spectra of the drug samples. The applicationof the above techniques for the drug screening are important for identification and mitigation of drugs that reveal additives that may cause adverse side-effects.

[NiFe]-hydrogenases are gas-processing metalloenzymes that catalyze the conversion of dihydrogen (H2) to protons and electrons in a broad range of microorganisms. Within the framework of green chemistry, the molecular proceedings of biological hydrogen turnover inspired the design of novel catalytic compounds for H2 generation. The bidirectional “O2-sensitive” [NiFe]-hydrogenase from Escherichia coli HYD-2 has recently been crystallized; however, a systematic infrared characterization in the presence of natural reactants is not available yet. In this study, we analyze HYD-2 from E. coli by in situ ATR FTIR spectroscopy under quantitative gas control. We provide an experimental assignment of all catalytically relevant redox intermediates alongside the O2- and CO-inhibited cofactor species. Furthermore, the reactivity and mutual competition between H2, O2, and CO was probed in real time, which lays the foundation for a comparison with other enzymes, e.g., “O2-tolerant” [NiFe]-hydrogenases. Surprisingly, only Ni-B was observed in the presence of O2 with no indications for the “unready” Ni-A state. The presented work proves the capabilities of in situ ATR FTIR spectroscopy as an efficient and powerful technique for the analysis of biological macromolecules and enzymatic small molecule catalysis.

Microplastics have been detected as widespread in an aquatic environment at the microscale, also known as plastic debris. They have continuously increased due to the increase in population, production of synthetic plastics and poor waste management. They are ubiquitous and slowly degrade in soil and water. They are emerging contaminants that have received attention from research communities and public audiences over the last few years. They have high stability and can absorb several other pollutants like heavy metals, pesticides, etc. After entering the environment, they can accumulate and persist for a long time. They can create a serious threat to freshwater ecosystems and human health. These particles can cause physical damage to freshwater organisms. Raman spectroscopy, Fourier-transform infrared spectroscopy, visual identification, density separation, microscopic method, chemical method, thermos-analytical method and hyperspectral imaging method are the commonly known approaches for identification and quantification of microplastics. The noticed concentration of microplastics depends on the analysis method, sampling location and technique. The authors reviewed the sources, health impact, transport and treatment of microplastics in freshwater environments in detail. This study will provide the baseline data for the researchers to do more research on microplastic pollution in the future.

The mechanism of vapor-gas deposition of vinyltrimethoxysilane (VS) and ethylene glycol (EG) from azeotropic solutions is investigated, which allows to reduce the evaporation temperature of the components of working mixtures. The need for such studies is associated with the development of a new direction in the technology of vapor-gas deposition of polymer coatings. Methods have been developed for monitoring the chemical composition of working solutions in evaporators using optical spectroscopy, which allow calculating the partial pressures of vapor phase components. Based on these studies, compositions of working solutions are proposed that allow to equalize the partial pressures of the components of working mixtures with a large difference in boiling point. A new method of vapor-gas deposition of non-volatile powder inhibitors on metals is proposed. Chemical compositions of siloxane coatings were determined using XPS and mechanisms of interaction of VS with polymerization promoters ethylene glycol and 1-hydroxy ethylidene-1,1-diphosphonic acid (HEDP) were proposed.

Blood testing is a crucial medical application. In this study, we applied Raman spectroscopy to test blood samples and obtained complete biological information, including the main components and compositions in these samples. Short-wavelength (532-nm green light) Raman scattering spectroscopy was conducted on samples of normal blood, abnormal blood in 3 types of preparation including whole blood, plasma, and serum, and the underlying information reflected by the biological characteristics detected in each sample type were analyzed. Raman spectroscopy results indicated that normal blood had high hemoglobin content, which suggests that hemoglobin is a major component of blood. Hemoglobin affects blood oxygen level. The characteristic peaks of hemoglobin were observed at 690, 989, 1015, 1182, 1233, 1315, and 1562–1649 cm−1. Analysis of plasma and serum samples indicated the presence of β-carotene, which exhibited characteristic peaks at 1013, 1172, and 1526 cm−1. In addition, surface-enhanced Raman spectroscopy was used to collect biological signals that are difficult to obtain in conventional Raman spectroscopy, including those of small molecules such as hormones, antibodies, and enzymes. Changes in biological information collected in this manner can be used as a basis for potentially diagnosing clinical diseases.

Knowledge of a lasers beam’s profile throughout a laser system and experiment can help immensely in diagnosing laser problems and assisting in beam alignment and focusing at a sample. Obtaining such profiles is a trivial task in the ultraviolet-visible wavelength range but more challenging with near-infrared to infrared beams. Scientific grade bolometer arrays, suitable for such a task, do exist but are extremely costly, relatively large and have a large pixel size, of the order of 80 μm, which is adequate for profiling larger beams but poses an issue when trying to profile sub 100 μm beams for example at a focal point. This communication identifies a micro-bolometer array for near- to mid-infrared laser beam profiling, which is extremely low cost. In addition, the device is very compact, enabling use in confined spaces, and has a small, 12 μm, pixel size permitting the profiling of focused laser beams. The best scientific grade device identified has a pixel size of 17 μm. This device is a powerful tool for infrared laser spectroscopists, reducing the time required to measure the spot size of beams and to achieve spatial overlap of multiple infrared beams as used in two-dimensional infrared spectroscopy, saving many hours of setup time. The use of the bolometer array as a spectrographic detector and probe of long-term beam drifts is also demonstrated.

Leakages in the water distribution networks (WDNs) are real problems for utilities and other governmental agencies. Timely leak detection and location identification has been a challenge. In this paper, an integrated approach to geospatial and infrared image processing method was used for robust leak detection. The method combines drops in flow, pressure, and chlorine residuals to determine potential water leakage locations in the WDN using Geographic Information System (GIS) techniques. GIS layers were created from the hourly values of these three parameters for the city of Sharjah provided by Sharjah Electricity, Water and Gas Authority (SEWA). These layers are then analyzed for locations with dropped values of each of the parameters and are overlaid with each other. In the case where there were no overlaying locations between flow and pressure, further water quality analysis was avoided, assuming no potential leak. In the case where there are locations with drops in flow and pressure layers, these overlaying locations are then examined for drops in chlorine values. If overlaying locations are found, then these regions are considered potential leak locations. Once potential leak locations are identified, a specialized remote sensing technique can be used for precise leak location. This study also demonstrated the suitability of using an infrared camera for leak detection in a laboratory-based setup. This paper concludes that the following methodology can help water utility companies in the timely detection of leaks, saving money, time, and effort.

The design of processing routes involving the presence of the liquid phase is mainly associated with the knowledge of its surface and transport properties. Despite this need, due to experimental difficulties related to high temperature measurements of metallic melts, for many alloy systems neither thermodynamic nor thermophysical properties data are available. A good example lacking these datasets represents the Ir-Si system, although over the last fifty years, the structures and properties of its solid phases have been widely investigated. To compensate the missing data, the Gibbs free energy of mixing of the Ir-Si liquid phase was calculated combining the model predicted values for the enthalpy and entropy of mixing using Miedema’s model and Free Volume Theory, respectively. Subsequently, in the framework of statistical mechanics and thermodynamics, the surface properties were calculated using the Quasi Chemical Approximation (QCA) for the regular solution, while to obtain the viscosity, the Moelwyn-Hughes (MH) and Terzieff models were applied. Subsequently, the predicted values of the abovementioned thermophysical properties were used to model the non-reactive infiltration isotherm of Ir-Si (eutectic) / SiC system.

We present a robust, fresh-frozen approach to immunohistochemistry (IHC), without committing the tissue to IHC via fixation and cryopreservation while maintaining long-term storage, using LiCor-based infrared (IR) quantification for sensitive assessment of TH in immunoreacted mid-brain sections for quantitative comparison across studies. In fresh-frozen tissue stored up to 1 year prior to IHC reaction, we found our method to be highly sensitive to rotenone treatment in 3-month-old Sprague-Dawley rats, and correlated with a significant decline in rotarod laten-cy-to-fall measurement by approximately 2.5 fold. The measured midbrain region revealed a 31% lower TH signal when compared to control (p<0.01 by t test, n=5). Bivariate analysis of in-tegrated TH counts versus rotarod latency-to-fall indicates a positive slope and modest but sig-nificant correlation of R2=0.68 (p<0.05, n=10). These results indicate this rapid, instrument-based quantification method by IR detection successfully quantifies TH levels in rat brain tissue, while taking only 5 days from euthanasia to data output. This approach also allows for the identifica-tion of multiple targets by IHC with the simultaneous performance of downstream molecular analysis within the same animal tissue, allowing for the use of fewer animals per study.

A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Theoretically, an ideal crystal of ice X only has one peak at 998 cm-1 for Raman scattering and two peaks at 450 cm-1 and 1507 cm-1 for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII/VIII and ice X. Despite much experimental and theoretical work on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

We study impact of geometry on leakage loss in negative curvature fibers made with As₂Se₃ chalcogenide and As₂Se₃ chalcogenide glasses for carbon dioxide (CO₂) laser transmission. The minimum leakage loss decreases when the core diameter increases both for fibers with six and for fibers with eight cladding tubes. The optimum gap corresponding to the minimum loss increases when the core diameter increases for negative curvature fibers with six cladding tubes. For negative curvature fibers with eight cladding tubes, the optimum gap is always less than 20 μm when the core diameter ranges from 300 μm to 500 μm. The influence of material loss on fiber loss is also studied. When material loss exceeds 10² dB/m, it dominates the fiber leakage loss for negative curvature fiber at a wavelength of 10.6 μm.

This work investigates spatial and temporal distributions of hydroxyl, OH, in laser-plasma in laboratory air at standard ambient temperature and pressure. Of interest are determination of temperature and density of OH and establishment of a correlation of molecular OH emission spectra with shadow graphs for time delays of 50 to 100 microsecond, analogous to previous work on shadow graph and emission spectroscopy correlation for cynaide, CN, in gas mixtures and for time delays of the order of 1 microsecond. Wavelength- and sensitivity- corrected spatiotemporal data analysis focuses on temperature inferences using molecular OH emission spectroscopy. Near-ir radiation from a Q-switched laser device initiates optical breakdown in laboratory air. The laser device provides 6 nanosecond, up to 850 milli Joule pulses at a wavelength of 1064 nanometer, and focal irradiance in the range of 1 to 10 Tera Watt per centimeter-squared. Frequency doubled beams are utilized for capturing shadow graphs for visualization of the breakdown kernel at time delays in the range of 0.1 to 100 microsecond. OH emission spectra of the laser plasma, spatially resolved along the slit dimension, are recorded in the wavelength range of 298 nm to 321 nm, and with gate widths adjusted to 10 microsecond for the intensified charge-coupled device that is mounted at the exit plane of a 0.64 m Czerny-Turner configuration spectrometer. Diatomic OH signals occur due to recombination of the plasma and are clearly distinguishable for time delays larger than 50 microsecond, but are masked by spectra of N2 early in the plasma decay.

The first detection of gypsum (CaSO4.2H2O) by the Mars Science Laboratory (MSL) rover Curiosity in the Gale Crater, Mars created a profound impact on planetary science and exploration. The unique capability of plasma spectroscopy involving in situ elemental analysis in extraterrestrial environments, suggesting the presence of water in the red planet based on phase characterization and providing a clue to Martian paleoclimate. The key to gypsum as an ideal paleoclimate proxy lies in its textural variants, and in this study terrestrial gypsum samples from varied locations and textural types have been analyzed by Laser Induced Breakdown Spectroscopy (LIBS) technique. Petrographic, sub-microscopic and powder X-ray diffraction characterizations confirm the presence of gypsum (hydrated calcium sulphate; CaSO4.2H2O), bassanite (semi-hydrated calcium sulphate; CaSO4.1/2H2O) and anhydrite (anhydrous calcium sulphate; CaSO4) along with accessory phases (quartz and jarosite). The principal component analysis of LIBS spectra from texturally varied gypsums can be differentiated from one another because of the chemical variability in their elemental concentrations. The concentration of gypsum is determined from the partial least-square regressions model. Rapid characterization of gypsum samples with LIBS is expected to work well in extraterrestrial environments.

The absolute absorption cross section of the ethyl peroxy radical, C2H5O2, in the Ã←X ̃ electronic transition with the peak wavelength at 7596 cm-1, has been determined by the method of dual wavelengths time resolved continuous wave cavity ring down spectroscopy. C2H5O2 radicals were generated from pulsed 351 nm photolysis of C2H6/Cl2 mixture in presence of O2 and detected on one of the CRDS paths. Two methods have been applied for the determination of the C2H5O2 absorption cross section: (i) based on Cl-atoms being converted alternatively to either C2H5O2 by adding C2H6 or to hydro peroxy radicals, HO2, by adding CH3OH to the mixture, whereby HO2 was reliably quantified on the second CRDS path in the 21 vibrational overtone at 6638.2 cm-1 (ii) based on the reaction of C2H5O2 with HO2, measured under either excess HO2 or under excess C2H5O2 concentration. Both methods lead to the same peak absorption cross section of C2H5O2,7596 cm-1 = (1.0±0.2) × 10-20 cm2. The rate constant for the cross reaction between of C2H5O2 and HO2 has been measured to be (6.5±1.6) × 10-12 cm3 molecule-1 s-1.

A laser-based hydrogen (H₂) sensor using wavelength modulation spectroscopy (WMS) was developed for contactless measurements of molecular hydrogen. The sensor uses a distributed feedback (DFB) laser to target the H₂ quadrupole absorption line at 2121.8 nm. The H₂ absorption line exhibits weak collisional broadening and strong collisional narrowing effects. Both effects were investigated by comparing measurements of the absorption linewidth with detailed models using different line profiles that include collisional narrowing effects. The collisional broadening and narrowing parameters were determined for pure hydrogen as well as for hydrogen in nitrogen and air. Performance of the sensor was evaluated and the sensor applicability for H₂ measurements in a range of 0- 10 %v of H₂ was demonstrated. A precision of 0.02 %v was achieved with 1 meter of absorption pathlength (0.02 %v∙m) and 1 s of integration time. For the optimum averaging time of 20 s a precision of 0.005 %v∙m was achieved. A good linear relationship between H₂ concentration and the sensor response was observed. A simple and robust transmitter-receiver configuration of the sensor allows in-situ installations in harsh industrial environments.

Infrared spectroscopy is an effective method for the determination of compositions and concentrations of liquids, with advantages of fast response, no-sampling, flexible in use and is able for on-line monitoring. However, for trace substances in drinking water, such as nitrates and heavy metals, infrared spectroscopy is not sensitive enough for the quantitative and qualitative measurement. In this study, we improved the sensitivity of infrared spectroscopy for nitrite determination by developing an ion-exchange-enhanced diffuse reflectance spectroscopy, which consist of an accessory based on ion-exchange resin for enrichment and a FTIR spectrometer for measurement. Using this method, the limit of detection for nitrate is 1.7 mg/L, which is enough for drinking water sensing. We also verified the quantitative measurement ability of the method. Furthermore, the limit of detection and quantitative measuring range could be adjusted by changing the mass of resin and adsorption time. This study demonstrated the method can be used to detect trace nitrites in drinking water, can be applied in the field, and is sensitive, rapid, and inexpensive with a wide dynamic range.

This article delves into the enduring relevance of Liberal International Relations (IR) Theory amidst persistent criticisms regarding power dynamics and its applicability in emerging states. Despite its detractors, Liberal IR Theory offers a nuanced understanding of state behavior, blending social contexts with power dynamics. It recognizes the intricacies of economic interdependence and advocates for a balanced approach in advancing democracy and human rights. While nationalism poses challenges to international institutions, their adaptability endures. Leaders, albeit constrained, retain the capacity to foster peace through visionary leadership and global cooperation. By acknowledging its limitations and fostering open dialogue, Liberal IR Theory continues to evolve, poised to contribute to a just and peaceful global order.

Microplastics (MPs) pollution has become a persisting problem over the last decades and a critical issue for environmental protection and human health. In this context any scientific data able to reveal the MPs presence and to improve the characterization and identification in different systems is valuable. The aim of this paper was to assess available techniques for determining MPs in real freshwater samples and subsequently to highlight the occurrence and type of MPs in the study case area (Somesul Mic River). The specific objectives of the study were: i) MPs separation and visual characterization; ii) microscopic analyses and morphological characterization of MPs; iii) Raman and FT-IR spectroscopic identification of MPs. MPs sampling was performed from the fresh water and sediment using planktonic nets and sieves with different mesh sizes (20 to 500µm). After digestion with hydrogen peroxide, the MPs characterization was performed using both classical microscopic techniques as well as scanning electron microscopy (SEM). For the MPs identification, Raman and FT-IR spectrometry techniques were used. Large (1-5 mm) and small (1 µm to 1 mm) MPs were observed in the shape of fibers, fragments, foam, foils and spheres in various colors (red, green, blue, purple, pink, white, black, transparent, opaque). Polymers were identified related to scientific literature and reference spectra. The presence of polyethylene (PE), polypropylene (PP) and polystyrene (PS) was registered for all sampling point. The MPs laboratory investigations have raised some issues regarding the identification of MPs particles with the size smaller than 500µm, being characterized especially under microscope. Small MPs particle dispersed on cellulose filter were identified using micro-Raman spectroscopy highlighting the same type of polymers. The results showed that both spectrometric methods Raman or FT-IR confirm the identification of the same type of polymers. No differences were registered between the sampling points due to the widespread presence of MPs. The sediments samples presented a greater abundance compared to the water samples. Overall, it is necessary to continue the optimization of the MPs separation protocol and identification according to the complexity of samples, mainly due to the limitation and lack of spectral databases.

Understanding the structure and properties of MgCl2/TiCl4/ID nanoclusters is a key to uncover the origin of Ziegler-Natta catalysis. In this work MgCl2/TiCl4 nanoplatelets derived by machine learning and DFT calculations have been used to model the interaction with ethyl-benzoate EB (as internal donor) with available exposed sites of binary TixCly/MgCl2 systems. The influence of vicinal Ti2Cl8 and coadsorbed TiCl4 on energetic, structural and spectroscopic behaviour of EB has been considered. The adsorption of homogeneous-like TiCl4EB and TiCl4(EB)2 at the various surface sites have been also simulated. Calculations have been carried out by employing B3LYP-D2 and M06 functionals. The adducts have been characterized by computing IR and Raman spectra that have been found to provide specific fingerprints useful to identify surface species; IR spectra have been successfully compared to available experimental data.

Fire accidents are causing a huge human death as well as economic losses throughout the world every year. But a novel fire detection and extinguishing system could reduce these losses to a great extent. We are proposing a cost effective and yet very efficient system which has been developed in our laboratory and evaluated while in operation. Our system consists of two units: detection unit and extinguishing unit. For detection purposes we used smoke, IR and temperature sensors. While for extinguishing purposes we used both foam and water. We used a PC to process and control our system through LabVIEW software of National Instrument, USA. The detection unit will send signal through a wireless module to PC if fire is detected. Then PC (LabVIEW) will process the signal and using relay module first of all the electric power and gas lines will be turned off. The extinguishing unit will then release foam or water to extinguish the fire. The system will send SMS to the predefined numbers using GSM module. Our system is location independent as it uses GSM and can be operated from remote location using wireless module. After performance evaluation it was found to be fast and reliable.

A comprehensive study of the interactions of human serum albumin (HSA) and α-1-acid glycoprotein (AAG) with two isoquinoline alkaloids: allocryptopine (ACP) and protopine (PP) was performed. The UV-Vis spectroscopy, molecular docking, competitive binding assays, and circular dichroism (CD) spectroscopy were used for the investigations. The results showed that ACP and PP form spontaneous and stable complexes with HSA and AAG, with ACP displaying a stronger affinity towards both proteins. Molecular docking studies showed also revealed the preferential binding of ACP and PP to specific sites within HSA, with site 2 (IIIA) being identified as the favored location for both alkaloids. This was supported by competitive binding assays using markers specific to HSA's drug binding sites. Similarly, for AAG, a decrease in fluorescence intensity upon addition of the alkaloids to AAG/ Quinaldine Red (QR) complexes indicated the replacement of the marker by the alkaloids, with ACP showing a greater extent of replacement than PP. CD spectroscopy showed that the proteins’ structures remained largely unchanged suggesting that the formation of complexes did not significantly perturb the overall spatial configuration of these macromolecules. These findings are crucial for advancing the knowledge on the natural products-protein interactions and the future design of isoquinoline alkaloid-based therapeutics.

Magnetic ceramic nanoparticles system xTm2O3-(1-x)alpha-Fe2O3 (x=0.1 and 0.5) was synthesized by mechanochemical activation starting from hematite and thulium oxide precursors and characterized by transmission Mӧssbauer spectroscopy. The Mӧssbauer spectra were typically analyzed considering 1-3 sextets, corresponding to hematite (with and without thulium doping) and a doublet, representing thulium iron perovskite (thulium orthoferrite). The magnetic hyperfine fields (BHF) and doublet abundance were studied as function of the ball milling time (BMT) for both molar concentrations employed. The results are consistent with the formation of solid solutions in the investigated system. The mixed-oxide nanoparticle system synthesized may have important applications in displays, sensors and photovoltaics, and is paving the way for emerging utilizations related to mechanically flexible electronics.

Over the last two decades, microfluidics has received significant attention from both academia and industry, and researchers report thousands of new prototype devices each year for use in a broad range of environmental, pharmaceutical, and biomedical engineering applications. While lab-on-a-chip fabrication costs have continued to decrease, the hardware required for monitoring fluid flows within microfluidic devices themselves remains expensive and often cost prohibitive for researchers interested in starting a microfluidics project. As microfluidic devices become capable of handling complex fluidic systems, low-cost, precise and real time pressure and flow rate measurement capabilities has become increasingly important. While many labs use commercial platforms and sensor, these solutions can often cost thousands of dollars and can be too bulky for on-chip use. Here we present a new inexpensive and easy -to-use piezoresistive pressure and flow sensor that can be easily integrated into existing on-chip microfluidic channels. The sensor consists of PDMS-Carbon black conductive membranes and uses an impedance analyzer to measure impedance change due fluid pressure. The sensor costs several orders of magnitude less than existing commercial platforms and can monitor local fluid pressures and calculate flow rates based on pressure gradient.

The effect of atomic and molecular microfied dynamics on spectral line shapes is under consideration. This problem is treated in the framework of the Frequency Fluctuation Model (FFM). For the first time the FFM is tested for the broadening of a spectral line by neutral particles. The usage of the FFM allows one to derive simple analytical expressions and perform fast calculations of the intensity profile. The obtained results was compared with Chen and Takeo theory (CT), which is in a good agreement with experimental data. It was demonstrated that for moderate values of temperature and density the FFM successfully describes the effect of the microfield dynamics on a spectral line shape.

The dysregulation of cellular metabolism is a hallmark of ageing. To understand the metabolic changes that occur as a consequence of the ageing process and to find biomarkers for age-related diseases, we conducted a metabolomic analysis of brain, heart, kidney, liver, lung and spleen in young (9-10 weeks) and old (96-104 weeks) wild type (mixed genetic background of 129/J and C57BL/6) mice using NMR spectroscopy. We found differences in metabolic fingerprints of all tissues and identified several metabolites to be altered in most tissues, suggesting that they may be universal biomarkers of ageing. In addition, we found distinct tissue-clustered sets of metabolites throughout the organism. The associated metabolic changes may reveal novel therapeutic targets for the treatment of ageing and age-related diseases. Moreover, the identified metabolite biomarkers could provide a sensitive molecular read-out to age determine the age of biologic tissues and to validate the effectiveness and potential off-target effects of senolytic drug candidates on both a systemic and tissue-specific level.

Even 20 years after the first crystal structures of [FeFe]-hydrogenase have been published, several aspects of biological hydrogen turnover are heatedly discussed. In this perspective, we give an overview on how the diversity of naturally occurring and artificially prepared, semi-synthetic [FeFe]-hydrogenases deepens our understanding of hydrogenase chemistry. In parallel, we cover new results from biophysical techniques that go beyond the scope of conventional electrochemistry, X-ray diffraction, EPR, and FTIR spectroscopy. Taking into account both proton transfer and electron transfer as well as the notorious sensitivity of [FeFe]-hydrogenases towards carbon monoxide, the discussion further touches upon the molecular proceedings of biological hydrogen turnover.

With new discoveries and insights in atomic and optical physics, the field of spectroscopy is advancing to a new level with applications ranging from material science to astronomy. We here propose a theoretical description of a potential new phenomenon resulting from the extension of Compton's experiment on the scattering of high energy photons through atomic electrons. How the proposed phenomenon can be tested experimentally is discussed in the paper as well.

Poly(vinyl acetate) (PVAC) is a ubiquitous polymer in various industrial applications, including paints and adhesives. While extensive research has focused on understanding the degradation mechanisms of PVAC-based paint, under different environmental conditions, limited attention has been paid to the long-term stability of PVAC-based white glues, especially when used in artworks. This study investigates the accelerated degradation of a commercial PVAC-based white glue considered as representive of this class of materials as used in contemporary artworks, to predict its durability and assess its behavior in art objects. Through accelerated aging experiments and comparison with natural aging observed in artworks, the study reveals the formation of chromophores and the release of plasticizer as key degradation processes. Despite minimal structural modifications in PVAC, the loss of plasticizer leads to an increase in glass transition temperature, affecting the adhesive's cohesive strength and contributing to detachment of materials in artworks. The findings underscore the importance of preventive conservation measures to mitigate degradation issues in PVAC-based artworks.

The thermal decomposition of siderite and its decomposition products in a vacuum atmosphere was investigated for the first time using in situ high-temperature transmission Mössbauer spectroscopy. These measurements were supported by X-ray diffraction, Raman spectroscopy, X-ray fluorescence, and magnetic measurements. In situ Mössbauer spectra were collected from room temperature (RT) to 750 oC with a temperature step of 50 oC. After that, the sample was cooled down to RT with step 100 oC. Raw siderite samples contain siderite as the only iron-bearing mineral, and after heating the samples at high temperatures, hematite and magnetite are only Fe-bearing phases. In the temperature range of 300 oC - 500 oC, siderite decomposition occurs. The analysis shows that siderite transforms directly into magnetite, and then hematite generation occurs as long as siderite is present in the sample. Changing hyperfine parameters like isomer shift, quadrupole splitting, or hyperfine magnetic field versus temperature were obtained for siderite and iron oxides (hematite, magnetite). The measurements also show that magnetite formed during the decomposition of siderite is a composition of particles of various sizes and a low degree of crystallization.

The interpretation of optical spectra requires thorough comprehension of quantum mechanics, especially understanding the concept of angular momentum operators. Suppose now that a transformation from laboratory-fixed to molecule-attached coordinates, by invoking the correspondence principle, induces reversed angular momentum operator identities. However, the foundations of quantum mechanics and the mathematical implementation of specific symmetries assert that reversal of motion or time reversal includes complex conjugation as part of anti-unitary operation. Quantum theory contraindicates sign changes of the fundamental angular momentum algebra. Reversed angular momentum sign changes are of heuristic nature and are actually not needed in analysis of diatomic spectra. This work addresses sustenance of usual angular momentum theory, including presentation of straightforward proofs leading to falsification of the occurrence of reversed angular momentum identities. This review also summarises aspects of a consistent implementation of quantum mechanics for spectroscopy with selected diatomic molecules of interest in astrophysics and in engineering applications.

Cocrystallizaiton could improve most physicochemical properties of specific active pharmaceutical ingredients, which has great potential in pharmaceutical development. In this study, the cocrystal of nitrofurantoin and 4-aminobenzoic acid was prepared with solid-state (solvent-free or green-chemistry) grinding approach, and the above cocrystal has been characterized by Raman and terahertz vibrational spectroscopic techniques. Spectral results show that the vibrational modes of the cocrystal within the whole spectral region are different from those of the corresponding parent materials. The dynamic process of such pharmaceutical cocrystal formation has also been monitored directly with Raman spectra. These results offer us unique means for characterizing the cocrystal conformation from molecule-level and also provide us rich information about the reaction dynamic of cocrystal formation within pharmaceutical fields.