WaVPeak: picking NMR peaks through wavelet-based smoothing and volume-based filtering

Motivation: Nuclear magnetic resonance (NMR) has been widely used as a powerful tool to determine the 3D structures of proteins in vivo. However, the post-spectra processing stage of NMR structure determination usually involves a tremendous amount of time and expert knowledge, which includes peak picking, chemical shift assignment and structure calculation steps. Detecting accurate peaks from the NMR spectra is a prerequisite for all following steps, and thus remains a key problem in automatic NMR structure determination

INFLUENCE OF COMPACTING THE INITIAL CHARGE ON THE RADIATION ASSISTED SYNTHESIS OF YAG:Ce CERAMICS

It has been shown that under the influence of a powerful stream of electrons with an energy of 1.4 MeV, a mixture of aluminium oxides, yttrium, cerium is converted into ceramics.Работа выполнена в рамках гранта AP08052050 Министерства образования и науки Республики Казахстан

Numerical analysis of bridge foundation behaviour on the old railway line

The topic is relevant due to the necessity to improve approaches to estimation and prediction of deformations of structures operating in harsh natural conditions. The article deals with the study of engineering-geological conditions of the area during reconstruction of the viaduct. It is necessary to introduce new technologies, such as laser scanning technology for the construction of an accurate three-dimensional model of the object, finite element method for prediction of soil behaviour. The aim of this study is an attempt to prove the effectiveness of the method of terrestrial laser scanning over traditional tacheometry. Research Methodology: The initial data for simulation the behaviour of the soil massif were obtained through regional geological works and field study in 2011-2012. In the course of the work 11 wells were drilled, 9 holes were trenched, more than 50 samples were selected. A reconnaissance survey of the site was completed. A program complex on the basis of FEM is used to forecast the stress-strain state of soil massif. Laser scanning technology is used for the evaluation of deformations and the construction of accurate three-dimensional model of the object. The terrestrial laser scanning objects held by 3D laser scanner Leica Scanstation C10; horizontal, vertical justification and binding study points to a local coordinate system using Total Station LEICA TS15 and GNSS receiver LEICA GS10; handling an cloud of points held in the software package Leica Cyclone 8.0; three-dimensional object modeling was carried out in the software package SolidWorks. The results. Engineering geological conditions of a research site are studied in detail. A digital design model is created. The forecast of stress-strain state of the soil massif in the reconstruction of the viaduct is made

Evolution of Structures and Optical Properties in a Series of Infrared Nonlinear Optical Crystals Li_<i>x</i>Ag_1–<i>x</i>InSe₂ (0 ≤ <i>x</i> ≤ 1)

In this work, a number of new infrared nonlinear optical (NLO) crystals of LixAg1–xInSe2, in which the ratio x of Li/Ag varies in a wide range from 0 to 1, are investigated. Structural analysis reveals that the space group of LixAg1–xInSe2 evolved from I4̅2d in AgInSe2 to Pna21 in LiInSe2 as x increases from low values (0, 0.2, 0.37) to large values (0.55, 0.78, 0.81, 1). Compared to other Li/Ag coexisting chalcogenides such as LixAg1–xGaS2 and LixAg1–xGaSe2, the structural distortions in LixAg1–xInSe2 are much more prominent. This may explain the limited crystallization region in the phase graph of the tetragonal structure LixAg1–xInSe2. The fundamental optical absorption edges in these LixAg1–xInSe2 compounds are determined from the direct electronic transitions and the band gaps Eg gradually increase as the lithium content increases, consistent with the first-principles calculations. The composition x = 0.78 is calculated to have a good set of optical properties with a large NLO coefficient (dpowder = 28.8 pm/V) and moderate birefringence (Δn ∼ 0.04). Accordingly, the Li0.78Ag0.22InSe2 crystal is grown by the modified Bridgman–Stockbarger method, and it exhibits a wide transparency range from 0.546 to 14.3 μm at the 2% transmittance level