Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

基于SNaPshot技术对ABO血型亚型分型的方法

ABO亚型会导致红细胞凝集反应出现正反定型不符,目前实验室针对ABO亚型的鉴定主要使用PCR-SSP,该技术存在假阳性、通量低等缺点,因此开发可准确鉴定ABO血型亚型的方法迫在眉睫.为解决该问题,作者构建了一种基于SNaPshot技术鉴定ABO血型亚型的方法,该方法通过检测ABO基因第六外显子(261、297)、第七外显子(425、467、695、700、803、871、1054)上的9个SNP位点,并根据它们的组合鉴别14种不同的ABO等位基因.作者还提取50个外周血样本的基因组DNA,运用SNaPshot技术成功地对所有样本进行分型,共检出10种等位基因,分别为A101、A102、B01、B305、BW11、O101、O102、O02、B(A)02和CisAB.经验证,该方法适用于ABO血型亚型的分型.     

One-Dimensional Deep Convolutional Neural Network for Mineral Classification from Raman Spectroscopy

Neural Processing Letters - Raman spectroscopy is often used for the composition determination and rapid classification of materials because it can reflect the molecular information of materials....     

Experimental Investigation on Low-Velocity Impact Performance of 3D Woven Textile Composites

Applied Composite Materials - The objectives of this experimental study are to develop impact-resistant three-dimensional (3D) woven textile-reinforced composites as well as to clarify the...     

Effects of red-wine grape pomace on the quality and sensory attributes of beef hamburger patty

This study was conducted to evaluate the effect of red-wine grape pomaces on the quality and sensory attributes of beef hamburger patties. Both phenolic content and antioxidant activity were assessed using Syrah, Merlot and Cabernet Sauvignon pomaces. Following the assessment, hamburger patties were prepared with Merlot pomace at 0%, 2% and 4% for the patty quality and sensory attributes. Grape seeds possessed significantly higher phenolics and antioxidant activities over the seedless pomace (P < 0.05), whereas no significant difference was found for phenolics and antioxidant activities within the seeds and seedless pomaces. The patty pH decreased as the pomace was added for 2% and 4%. Colour values (L*, a* and b*) of patties lowered as the pomace was added. Allo-Kramer shear force and hardness values increased while cooking yield decreased (P < 0.05) with the addition of pomace. No significant difference between control and Merlot patties was found for flavour, juiciness and colour, whereas lower sensory attributes were observed for texture, taste and overall acceptability. It is observed that the addition of fermented red-wine grape pomace provides hamburger patties with health promoting factors such as antioxidant and other functional components, but it also provided darker, sourer and lower cooking yield.     

Effects of rice bran fermented with Lactobacillus plantarum on palatability,volatile profiles,and antioxidant activity of brown rice noodles

Brown rice noodles (RN) are typical whole-grain products with health benefits. This study investigated the effects of rice bran fermented with Lactobacillus plantarum on palatability, volatile profiles, and antioxidant activity of brown RN. Three kinds of RN, including RN, brown RN (BRN), and bran fermented RN (BFRN), were involved in this study. The results indicated that bran fermentation reduced the cooking loss of BFRN and improved the elongation and the sensory attributes of brown RN. After fermentation, aldehydes were significantly decreased while alcohols increased, and more pleasant flavours were shown in BFRN. Fermentation increased the content of free phenolics and decreased the content of bound phenolics. Among the four major phenolics detected in this study, ferulic acid was the most abundant one in all three RN samples. The DPPH radical scavenging activity and the ferric reducing antioxidant power of free phenolics in BFRN increased significantly compared to BRN. This study proved that rice bran fermentation is an effective approach to improve palatability, enrich the flavour as well as enhance the antioxidant activity of brown RN, which may facilitate the development of processing technology for brown RN.     

Water Pipeline Leak Measurement Using Wavelet Packet-based Adaptive ICA

Water Resources Management - The localization of the leaks is estimated using the time difference method in the past decade. Generalized and Basic Cross-correlation techniques are frequently...     

ZnO·2.7Al2O3 nanocomposite with high optical transparency

Here we report a transparent dual-phase ZnO·2.7Al₂O₃ ceramic. The composite is pore-free and consists of thin nanosheets with a spinel phase and a hexagonal phase, while the two phases match closely in both lattice and refractive index. Such features result in excellent optical transmittance (maximum value >80% in the visible spectrum) at comparable phase volume. This work may provide a new thought for the rational structural design of optical nanocomposites.