Dataset of human platelets SERS spectra from individuals with acute coronary syndrome.

This article contains Raman experimental data, obtained by means of Centaur U («NanoScanTechnology», Russia) Raman spectrometer, which was used for early structure changes and biomarkers identification in individuals with cardiovascular pathology . The data include analyzed Raman spectra of human platelets taken from individuals with acute coronary syndrome.

Dataset on vibrational spectra of amber and amber-like resins.

The article presents experimental data on vibrational spectroscopy of worldwide amber and amber-like resins. IR spectra were obtained using SHIMADZU IRPrestige-2 (Japan). Raman spectra were obtained using a Virsa Raman analyzer (UK).

Raman spectra simulation of antiplatelet drug-platelet interaction using DFT.

The paper reflects the results of molecular docking and mathematical DFT simulation for antiplatelet drugs and the target platelet receptor/ferment interaction in the limited area. The results of Raman spectra simulation are implemented and obtained from the interaction of the clopidogrel metabolite of the P2Y12 receptor. The interaction of aspirin with the COX-1 enzyme was also investigated.

Accessing Properties of Molecular Compounds Involved in Cellular Metabolic Processes with Electron Paramagnetic Resonance, Raman Spectroscopy, and Differential Scanning Calorimetry.

In this work, we review some physical methods of macroscopic experiments, which have been recently argued to be promising for the acquisition of valuable characteristics of biomolecular structures and interactions. The methods we focused on are electron paramagnetic resonance spectroscopy, Raman spectroscopy, and differential scanning calorimetry. They were chosen since it can be shown that they are able to provide a mutually complementary picture of the composition of cellular envelopes (with special attention paid to mycobacteria), transitions between their molecular patterning, and the response to biologically active substances (reactive oxygen species and their antagonists-antioxidants-as considered in our case study).

Synthesis Methods and Optical Sensing Applications of Plasmonic Metal Nanoparticles Made from Rhodium, Platinum, Gold, or Silver.

The purpose of this paper is to provide an in-depth review of plasmonic metal nanoparticles made from rhodium, platinum, gold, or silver. We describe fundamental concepts, synthesis methods, and optical sensing applications of these nanoparticles. Plasmonic metal nanoparticles have received a lot of interest due to various applications, such as optical sensors, single-molecule detection, single-cell detection, pathogen detection, environmental contaminant monitoring, cancer diagnostics, biomedicine, and food and health safety monitoring.

FDTD Simulations for Rhodium and Platinum Nanoparticles for UV Plasmonics.

The article describes the results of finite-difference time-domain (FDTD) mathematical modeling of electromagnetic fields distortion near the surfaces of two transition metals: rhodium (Rh) and platinum (Pt) on glass (SiO) substrates. Results were compared with calculated optical properties of classical SERS generating metals (Au and Ag). We have performed FDTD-based theoretical calculations for UV SERS-active nanoparticles (NPs) and structures based on hemispheres of Rh and Pt and planar surfaces, consisting of single NPs with varied gaps between them.

Determination of Anthracene Derivatives in Baltic Amber Using SERS.

The article describes the results of Raman spectroscopy and SERS for the study of fluorescent components of Baltic amber via the extraction method. Using SERS, it was possible to confirm the presence of anthracene derivatives in amber: tetracene and benzanthracene. It has been shown that SERS methods are effective for the detection of aromatic compounds; they increase the registered Raman signal and make it possible to identify peaks characteristic of the compounds under study.

FDTD Simulations of Shell Scattering in Au@SiO Core-Shell Nanorods with SERS Activity for Sensory Purposes.

The article describes the results of Finite-Difference Time-Domain (FDTD) mathematical modeling of electromagnetic field parameters near the surfaces of core-shell gold-based nanorods in the Au@SiO system. Three excitation linewidths (λ = 532, 632.8, and 785 nm) were used for theoretical experiments.

Microplastics in the first-year sea ice of the Novik Bay, Sea of Japan.

Sea ice is heavily contaminated with microplastics particles (MPs, <5 mm). First-year sea ice cores (38-41 cm thick) were taken in the beginning of spring in a narrow populated bay of the Sea of Japan. Two ice cores were examined (layer-by-layer, excluding surface) for MPs content: one using μ-FTIR for 25-300 μm (SMPs), and another one - with visual+Raman identification for 300-5000 μm particles (LMPs).

Application of vibrational spectroscopy and nuclear magnetic resonance methods for drugs pharmacokinetics research.

Objectives: The development of new methods for determining the concentration of drugs is an actual topic today. The article contains a detailed review on vibrational spectroscopy and nuclear magnetic resonance methods using for pharmacokinetic research. This study is devoted to the possibility of using vibrational spectroscopy and 1H nuclear magnetic resonance spectroscopy to determine the concentration of drugs and the use of these groups of techniques for therapeutic drug monitoring.

Spectral homogeneity of human platelets investigated by SERS.

This paper describes a detailed study of the spectral homogeneity of human platelets using Surface-enhanced Raman spectroscopy (SERS). We used a combined approach based on multivariate methods as principal component analysis and pair correlation algorithms to investigate platelets spectral properties. The correlation coefficients for each sample have been calculated, and the average coefficient of determination has been estimated.

Spectral and time-resolved photoluminescence of human platelets doped with platinum nanoparticles.

This paper describes a detailed study of spectral and time-resolved photoprocesses in human platelets and their complexes with platinum (Pt) nanoparticles (NPs). Fluorescence, quantum yield, and platelet amino acid lifetime changes in the presence and without femtosecond ablated platinum NPs have been studied. Fluorescence spectroscopy analysis of main fluorescent amino acids and their residues (tyrosine (Tyr), tryptophan (Trp), and phenylalanine (Phe)) belonging to the platelet membrane have been performed.

Numerical FDTD-based simulations and Raman experiments of femtosecond LIPSS.

The article describes the results of finite-difference time-domain (FDTD) mathematical modeling of electric field strength distribution near the gold laser-induced periodic surface structures (LIPSS). Both theoretical and experimental results have been described for two fabricated morphologies: round «hill-like» and grating structures. The structures were fabricated by using a femtosecond Yb-fiber laser with a wavelength of λ=1032 nm, pulse duration τ=280 fs, and repetition rate υ=25 kHz.

FTDT simulations of local plasmonic fields for theranostic core-shell gold-based nanoparticles.

The paper describes the results of finite-difference time-domain (FDTD) mathematical modeling of electromagnetic fields distortion near the surfaces of core-shell gold-based spherical gold nanoparticles (NPs). NPs were consistently functionalized by two shells of different thickness: a water shell, as a model substance for a drug, and an shell, as a capsuling layer. The calculated field values were converted into the electromagnetic field enhancement coefficient and the surface-enhanced Raman scattering (SERS) intensity.

From macro to micro: dataset on plastic contamination along and across a sandy tide-less coast (the Curonian Spit, the Baltic Sea).

The contamination by macrolitter (>25 mm), mesolitter (5-25 mm), large microlitter (2-5 mm), large and small microplastics (L-MPs (2-5 mm) and S-MPs (0.5-2 mm), accordingly) in the surface beach sand at 6 locations along the 100-km-long marine coast of the Curonian Spit UNESCO National Park and the neighboring city beaches is quantified. In total, 55 samples obtained during 1-2 May 2018 are analyzed.

Dataset of human platelets in healthy and individuals with cardiovascular pathology obtained by surface-enhanced Raman spectroscopy.

This data article contains Raman experimental data, obtained with Centaur U Raman spectrometer (Russia), which can be used for rapid and early structure changes and biomarkers identification in individuals with cardiovascular decease (CVD) pathology . The data include analyzed Surface-Enhanced Raman Scattering (SERS) spectra of human platelets taken from healthy individuals and individuals with cardiovascular pathology. Data can provide information about characteristic maxima of different cell components and its changes in platelets.

Microplastic content variation in water column: The observations employing a novel sampling tool in stratified Baltic Sea.

A new tool was developed for microplastics (MPs) investigation in the water column. It can collect several cubic meters of water from predefined water layers down to 100 m. The tool was tested in the Baltic Sea during the period of spring thermocline formation.

Dataset of single bacteria cells with different antibiotic susceptibility obtained by Raman spectroscopy.

This data article contains Raman experimental data, obtained with Horiba Jobin-Yvon LabRam HR800 spectrometer (Japan), which can be used for rapid identification of () bacteria (Beijing clade) . Data present analyzed Raman spectra of bacterial cells with various drug resistances obtained from pulmonary and extra pulmonary samples. Data can provide information about characteristic maxima of different structures in biological cell.

Ordinary differential equations and Boolean networks in application to modelling of 6-mercaptopurine metabolism.

We consider two approaches to modelling the cell metabolism of 6-mercaptopurine, one of the important chemotherapy drugs used for treating acute lymphocytic leukaemia: kinetic ordinary differential equations, and Boolean networks supplied with one controlling node, which takes continual values. We analyse their interplay with respect to taking into account ATP concentration as a key parameter of switching between different pathways. It is shown that the Boolean networks, which allow avoiding the complexity of general kinetic modelling, preserve the possibility of reproducing the principal switching mechanism.

The data obtained during the analysis of clinical blood samples for children acute lymphoblastic leukemia patients with severe side-effects.

The present work contains data obtained during the analysis of blood samples obtained from patients (number: 102, age: 0-2 years old) with confirmed acute lymphoblastic leukemia diagnosis. Among these total number, 48 patients who received a chemotherapy including 9 patients with side-effects were chosen. Final data include a table of protein masses (biomarkers of pathological processes at the chemotherapy) obtained by the MALDI-TOF spectroscopy from blood of 9 chosen patients (0-2 years old).

Dataset on metabolomics profile of acute leukemia blood obtained by the NMR methods.

This article contains NMR (nuclear magnetic resonance) experimental data, obtained by the NMR Varian 400 MHz spectrometer (USA) which can be used for the metabolites identification in human blood. Data include analyzed NMR spectra of plasma proteins extracted from human blood of 24 patients (0-5 years old) with the confirmed acute leukemia diagnosis. Data can provide information about metabolites and their concentration in blood.

Effect of the medium on intramolecular H-atom tunneling: cis-trans conversion of formic acid in solid matrixes of noble gases.

Intramolecular tunneling of a hydrogen atom in formic acid at low temperatures has been studied theoretically on the basis of quantum-chemical modeling of HCOOH@Nb(12) clusters. Three noble matrixes (Ar, Kr, and Xe) are considered. Energetic and geometric parameters as well as vibrational frequencies for the formic acid in cis and trans configurations surrounded by 12 Nb atoms are calculated within the frame of the MP2 approach with extended basis sets.

Matrix reorganization with intramolecular tunneling of H atom: formic acid in Ar matrix.

The intramolecular tunneling of hydrogen atom in formic acid HCOOH at low temperatures is considered based on literature experimental data on C-O internal rotation. The energetic and geometric parameters as well as vibrational frequencies for formic acid in cis and trans configurations surrounded by 12 Ar atoms are calculated in the frame of the MP2 approach with extended basis sets. The temperature and pressure dependence of the rate constant is analyzed taking into consideration the matrix reorganization for the Debye model of lattice motion.

Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.

Quantum chemical calculations of geometric and electronic structure and vertical transition energies for several low-lying excited states of the neutral and negatively charged nitrogen-vacancy point defect in diamond (NV(0) and NV(-)) have been performed employing various theoretical methods and basis sets and using finite model NC(n)H(m) clusters. Unpaired electrons in the ground doublet state of NV(0) and triplet state of NV(-) are found to be localized mainly on three carbon atoms around the vacancy and the electronic density on the nitrogen and rest of C atoms is only weakly disturbed. The lowest excited states involve different electronic distributions on molecular orbitals localized close to the vacancy and their wave functions exhibit a strong multireference character with significant contributions from diffuse functions.

Optical properties of oxygen vacancies in germanium oxides: quantum chemical modeling of photoexcitation and photoluminescence.

Photoabsorption and photoluminescence properties of single and double oxygen vacancy (OV and DOV) defects in quartz-like germanium oxide have been investigated by high-level ab initio calculations. It has been found that photoabsorption for these systems occurs at lower energies as compared to the analogous defects in SiO(2). For OV, the lowest electronic excitations with high oscillator strengths have energies of 6.