Breast cancer detection by Fourier transform infrared spectrometry

Fourier transform infrared spectra of 75 biopsies from 55 cases of breast carcinoma were studied in comparison with histo-morphometry. The spectra of carcinomatous tissues are very different from those of normal tissues. There are evident correlations between the intensity of some infrared absorption bands and the volume density of malignant cells measured by optical microscopy [7]. Very high correlation coefficients are observed for phosphate monoester and phosphodiester bands; significant correlation coefficients are also observed for amide I and II bands.     

The thermal decomposition of Mg-Al hydrotalcites: effects of interlayer anions and characteristics of the final structure

The thermal decomposition of hydrotalcites (HTs) with different interlayer anions in the 298-523 K region has been investigated by using transmission electron microscopy (TEM), thermogravimetric analysis (TGA), X-ray diffraction (XRD), and IR, 27Al MAS-NMR and X-ray absorption near-edge structure (XANES) spectroscopy. The thermal stability of the HT with interlayer oxalate was remarkably higher than that of HTs with interlayer carbonate; the onset temperatures for decomposition were 523 K and 473 K, respectively. It is proposed that the basicity of the interlayer anion is the key factor in the onset of dehydroxylation of the brucite-like layers: the lower the basicity, the more thermally stable the HT compound. After heat treatment at 723 K, small Mg(Al)O domains (approximately 5 nm) within the HT crystallites cause broadening of the XRD reflections. The electron diffraction pattern consists of spots and rings, due to nonrandomly oriented crystalline material. Formation of disordered bonds, caused by nonideal packing between the decomposing adjacent cation layers in the (111) direction, could explain the expanded d value in the resulting MgO-like phase observed with XRD and electron diffraction. The orientation of the Mg(Al)O domains in the heat-treated material may be crucial for the so-called "memory effect" of HTs.     

Suzuki-Miyaura approach to JNJ-26076713, an orally active tetrahydroquinoline-containing alphaVbeta3/alphaVbeta5 integrin antagonist. enantioselective synthesis and stereochemical studies

An improved scale-up synthesis was required for the alpha(V)beta(3)/alpha(V)beta(5) integrin antagonist 1, which had demonstrated oral efficacy in eye disease models of angiogenesis and vascular permeability. A stereodefined, quinoline-substituted, unsaturated ester was conveniently prepared by a Suzuki-Miyaura coupling to facilitate exploration of multiple methods of asymmetric reduction. The catalytic chiral hydrogenation of the corresponding unsaturated acid (Z-5b) with a ruthenium-based metal precursor and the (R)-XylPhanePhos ligand proved particularly efficient and economical. The resulting (3S)-quinoline-containing intermediate was reduced to an equal mixture of tetrahydroquinoline diastereomers. The undesired diastereomer could be recycled to the desired one by an oxidation/reduction protocol. The absolute stereochemistry of 1 was established as 3S,3'S by a combination of X-ray diffraction and chemical means.     

Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone

Density functional theory (DFT), MP2, and couple cluster ab initio methods were employed to investigate the microsolvation of 3-methyl-4-pyrimidone (3M4P) surrounded by methanol (MeOH) molecules. Structures are analyzed based on hydrogen bonds with a focus on relative energies, interaction energies, hydrogen bond cooperativity, hydrogen bonding geometries, and redshifts in the frequencies of O–H and C=O stretching modes. Our results show that there is no preferential orientation of MeOH attacks on the carbonyle site of 3M4P; both trans and cis 3M4P-MeOH complexes have same chance to be observed. cis 3M4P-MeOH and 3M4P-MeOH complex in which MeOH is located on N lie 0.56 and 3.11 kJ/mol at CCSD(T)/6-31+G(d,p) (0.63 and 1.67 kJ/mol at MP2/6-311++G(d,p)) above trans 3M4P-MeOH. MeOH dimers form more stable 3M4P-(MeOH)₂ complexes compare to 3M4P-(MeOH)₂ complexes in which individual MeOH molecules bind to carbonyl and N. Relative energies of 3M4P-(MeOH)₃ computed using various DFT methods point out the complex formed by linear MeOH trimer along methyl group of 3M4P (cis 3M4P-(MeOH)₃) as lowest. Carbonyl group is predicted as preferential site for hydrogen bond interaction. Besides O–H…O and O–H…N hydrogen bonds, 3M4P-(MeOH)₂ and 3M4P-(MeOH)₃ complexes are also stabilized by H–O…H–C weak interactions.     

Preparation of nanocrystalline titania films with different porosity by water-based chemical solution deposition

This study describes the synthesis of nanocrystalline titania layers on silicon and glass substrates by chemical solution deposition, using a water-based citratoperoxo-Ti(IV) precursor solution. The same aqueous solution–gel precursor is used for deposition of, both, thin dense layers by spin-coating and thicker porous layers by tape-casting. In the latter, the precursor solution is modified by the addition of polyvinyl alcohol (PVA), which acts as a thickener and pore-forming agent. Phase composition, film morphology, and the hydrophilic character of the films are studied by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), UV–VIS transmission measurements, variable angle spectroscopic ellipsometry (VASE), and by contact angle measurements. The thin 180 nm titania film, deposited from the unmodified precursor solution, shows a density of about 96%. Upon ultraviolet illumination, it acquires a highly hydrophilic surface. One hour of illumination is sufficient to obtain a water contact angle of almost 0°. Furthermore, the hydrophilisation process shows to be reversible. Tape-casting and thermal treatment of the modified precursor solution gives rise to the formation of a 500 nm thick, porous, pure anatase film. The nanocrystalline thick film is composed of 20–40 nm particles, and contains clearly defined pores of 20 nm, homogeneously distributed along the surface.     

Combretins A and B,New Cycloartane‐Type Triterpenes from Combretum fragrans

The phytochemical studies on the leaves of the traditionally used medicinal plant Combretum fragrans F. Hoffm (Combretaceae) from Cameroon have led to the isolation of combretins A and B ( 1 and 2 , resp.), two new cycloartane‐type triterpenes from the AcOEt‐soluble subfraction along with β‐sitosterol ( 3 ), oleanolic acid ( 4 ), ursolic acid ( 5 ), and pratensein ( 6 ). The compounds 4  –  6 are reported for the first time from this species. The structures of the new triterpenes were elucidated by spectroscopic techniques including ¹H‐ and ¹³C‐NMR (DEPT), and 2D‐NMR experiments.     

Assets management on electrical grid using Faster-RCNN

Electrical utility companies around the world are keeping track of all equipment on their distribution grid, because it will help them improve the management and the quality of the services they offer to their customers. Asset management of the electric grid is usually conducted manually, which is expensive, time consuming and the results obtained are often not accurate. In this article an automated asset management system for electricity, transport infrastructures is proposed, it is based on images taken by drones and analysed by Faster Region proposal Convolutional Neural Networks (Faster-RCNN) to generate the inventory. The designs of CNN are inspired from the human brain structures, they have been applied to many fields such as object recognition and crowed counting with promising results that are proven to be better than human observer. In order to evaluate the proposed asset management approach, a sample of images was randomly selected from a given dataset, the inventory results generated by the CNN based model are accurate, faster and cheaper than the previous approach based on human observers and helicopters.