Label-Free Diagnosis of Pulmonary Fat Embolism Using Fourier Transform Infrared (FT-IR) Spectroscopic Imaging

The diagnosis of pulmonary fat embolism (PFE) is of great significance in the field of forensic medicine because it can be considered a major cause of death or a vital reaction. Conventional histological analysis of lung tissue specimens is a widely used method for PFE diagnosis. However, variable and labor-intensive tissue staining procedures impede the validity and informativeness of histological image analysis. To obtain complete information from tissues, a method based on infrared imaging of unlabeled tissue sections was developed to identify pulmonary fat emboli in the present study. We selected 15 PFE-positive lung samples and 15 PFE-negative samples from real cases. Oil red O (ORO) staining and infrared spectral imaging collection were both performed on all lung tissue samples. And the fatty tissue of the abdominal wall and the embolized lipid droplets in the lungs were taken for comparison. The results of the blind, evaluation by pathologists, showed good agreement between the infrared spectral imaging of the lung tissue and the standard histological stained images. Fourier transform infrared (FT-IR) spectroscopic imaging significantly simplifies the typical painstakingly laborious histological staining procedure. And we found a difference between lipid droplets embolized in abdominal wall fat and lung tissue.

FeIII in a high-spin state in bis(5-bromosalicylaldehyde 4-ethylthiosemicarbazonato-κ3 O,N 1,S)ferrate(III) nitrate monohydrate, the first example of such a cationic FeIII complex unit

The synthesis and crystal structure (100 K) of the title compound, [Fe(C10H11BrN3OS)2]NO3·H2O, is reported. The asymmetric unit consists of an octahedral [FeIII(HL)2]+ cation, where HL − is H-5-Br-thsa-Et or 5-bromosalicylaldehyde 4-ethylthiosemicarbazonate(1−) {systematic name: 4-bromo-2-[(4-ethylthiosemicarbazidoidene)methyl]phenolate}, a nitrate anion and a noncoordinated water molecule. Each HL − ligand binds via the thione S, the imine N and the phenolate O atom, resulting in an FeIIIS2N2O2 chromophore. The ligands are orientated in two perpendicular planes, with the O and S atoms in cis and the N atoms in trans positions. This [Fe(HL)2](anion)·H2O compound contains the first known cationic FeIII entity containing two salicylaldehyde thiosemicarbazone derivatives. The FeIII ion is in the high-spin state at 100 K. In addition, a comparative IR spectroscopic study of the free ligand and the ferric complex is presented, demonstrating that such an analysis provides a quick identification of the degree of deprotonation and the coordination mode of the ligand in this class of metal compounds. The variable-temperature magnetic susceptibility measurements (5–320 K) are consistent with the presence of a high-spin FeIII ion with a zero-field splitting D = 0.439 (1) cm−1.

Preparation and Characterization of Acrylic Pressure-Sensitive Adhesives Crosslinked with UV Radiation-Influence of Monomer Composition on Adhesive Properties

In this study, syntheses of acrylate copolymers were performed based on the monomers butyl acrylate (BA), 2-ethylhexyl acrylate (2-EHA), and acrylic acid (AA) and the second-type unsaturated photoinitiator 4-acryloyloxybenzophenone (ABP). The structure of the obtained copolymers was confirmed via FT-IR spectroscopic analysis, and the viscosity and the content of non-volatile substances were determined. The adhesive films were then coated and cross-linked using ultraviolet radiation in the UV-C range at various doses (5–50 mJ/cm2). Due to the dependence of the self-adhesive properties of the adhesive layer on the basis weight, various basis weights of the layer in the range of 30–120 g/m2 were tested. Finally, the self-adhesive properties were assessed: tack, peel adhesion, shear strength (cohesion) at 20 °C and 70 °C, as well as the SAFT test and shrinkage. The aim of the study was to determine the effect of the type of monomer used, the dose of ultraviolet radiation, and the basis weight on the self-adhesive and usable properties of the obtained self-adhesive tapes.

Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT

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.

IR-Spectroscopic Study of Complex Formation of Nitrogen Oxides (NO, N2O) with Cationic Forms of Zeolites and the Reactivity of Adsorbed Species in CO and CH4 Oxidation

The formation of complexes and disproportionation of nitrogen oxides (NO, N2O) on cationic forms of LTA, FAU, and MOR zeolites was investigated by diffuse-reflectance IR spectroscopy. N2O is adsorbed on the samples under study in the molecular form and the frequencies of the first overtone of the stretching vibrations ν10–2 and the combination bands of the stretching vibrations with other vibrational modes for N2O complexes with cationic sites in zeolites (ν30–1 + ν10–1, ν10–1 + δ0–2) are more significantly influenced by the nature of the zeolite. The presence of several IR bands in the region of 2400–2600 cm−1 (the ν10–1 + δ0–2 transitions) for different zeolite types was explained by the availability of different localization sites for cations in these zeolites. The frequencies in this region also depend on the nature of the cation (its charge and radius). The data can be explained by the specific geometry of the N2O complex formed, presumably two-point adsorption of N2O on a cation and a neighboring oxygen atom of the framework. Adsorption of CO or CH4 on the samples with preliminarily adsorbed N2O at 20–180 °C does not result in any oxidation of these molecules. NO+ and N2O3 species formed by disproportionation of NO are capable of oxidizing CO and CH4 molecules to CO2, whereas NOx is reduced simultaneously to N2 or N2O. The peculiarities in the behavior of cationic forms of different zeolites with respect to adsorbed nitrogen oxides determined by different density and localization of cations have been established.

Identification of Single Spectral Lines in Large Spectroscopic Surveys Using UMLAUT: an Unsupervised Machine-learning Algorithm Based on Unbiased Topology

The identification of an emission line is unambiguous when multiple spectral features are clearly visible in the same spectrum. However, in many cases, only one line is detected, making it difficult to correctly determine the redshift. We developed a freely available unsupervised machine-learning algorithm based on unbiased topology (UMLAUT) that can be used in a very wide variety of contexts, including the identification of single emission lines. To this purpose, the algorithm combines different sources of information, such as the apparent magnitude, size and color of the emitting source, and the equivalent width and wavelength of the detected line. In each specific case, the algorithm automatically identifies the most relevant ones (i.e., those able to minimize the dispersion associated with the output parameter). The outputs can be easily integrated into different algorithms, allowing us to combine supervised and unsupervised techniques and increasing the overall accuracy. We tested our software on WISP (WFC3 IR Spectroscopic Parallel) survey data. WISP represents one of the closest existing analogs to the near-IR spectroscopic surveys that are going to be performed by the future Euclid and Roman missions. These missions will investigate the large-scale structure of the universe by surveying a large portion of the extragalactic sky in near-IR slitless spectroscopy, detecting a relevant fraction of single emission lines. In our tests, UMLAUT correctly identifies real lines in 83.2% of the cases. The accuracy is slightly higher (84.4%) when combining our unsupervised approach with a supervised approach we previously developed.