Reaction kinetics and solubility in water‐organic binary solutions are governed by similar solvation equilibria

The solvation effects observed in water‐organic solutions were studied by combining data for reaction kinetics and dissolution equilibria by means of a linear free‐energy (similarity) analysis. Kinetic data for the pH‐independent hydrolysis of (4‐methoxyphenyl)‐2,2‐dichloroacetate measured in this work and solubility data for naphthalene, and other substrates of low polarity, in aqueous binary mixtures of methanol, ethanol, acetonitrile, dimethyl sulfoxide (DMSO), and 1,4‐dioxane were used. Linear similarity relationships were discovered for these data over the full range of solvent compositions studied. To gain insight into the similarities observed between these different phenomena, molecular dynamics simulations were carried out for naphthalene and an ester in water–acetonitrile solutions. The results revealed considerable preferential solvation of these substrates by the co‐solvent. Linear relationships between the experimental data and the mole fractions of acetonitrile in the solvation shells of substrates were found. Surprisingly, a linear relationship was found between the mole fractions of acetonitrile in the solvation shells of the ester and naphthalene. This linearity indicated that a similar solvation mechanism governs even such different phenomena as dissolution and reaction kinetics. The relationships between the experimental data and the results of the molecular dynamics calculations found in this work explained the solvent effect observed in water‐organic solutions on the molecular level. Copyright © 2015 John Wiley & Sons, Ltd.     

黄芩的1H NMR指纹图谱研究

利用PFT-NMR 核磁共振波谱仪测定了黄芩提取物的¹H NMR图谱,对黄芩提取物的¹H NMR指纹图谱进行了解析,并与黄芩苷元、千层纸素A、汉黄芩素和黄芩苷进行了比较,获得了黄芩提取物的特征峰,并利用向量夹角法计算了不同指纹图谱的相似度;结果表明不同黄芩提取物的¹H NMR指纹图谱都显示出黄酮类有效成分特征共振峰,并具有很好的重现性和高度的特征性,可以成为黄芩真伪鉴别的依据;不同黄芩的¹H NMR指纹图谱的相似度计算结果定量地评价了不同指纹图谱的相似性.     

基于瑞利-索末菲积分的大衍射角衍射光学元件设计方法

针对现有的衍射光学元件设计方法只适用于小角度衍射的情况,本文提出了一种基于瑞利-索末菲衍射积分的设计方法,可以用来设计具有大衍射角的衍射光学元件。先对目标光场进行坐标变换和强度调整,再利用改进的Gerchberg-Saxton算法优化得到衍射光学元件的相位分布。分别采用本文方法和原有的基于夫琅禾费衍射积分的方法设计衍射光学元件实现线条结构光和不同角度方框图形的光场重构,结果表明:原有的设计方法只适用于衍射角全角小于25°的情况,当衍射角大于25°时,重构光场会出现显著的枕形畸变和不均匀的强度分布。而本文方法在小角度和大角度衍射下都能重构出准确的衍射角和较为均匀的强度分布.     

Determining the micro-optical element surfaces profiles using transmission deflectometry with liquids

We propose a method for simultaneously measuring the front and back surface profiles of transparent optical components. The proposed method combines dual wavelength transmission deflectometry with liquids to record distorted phases at different wavelengths, and then numerically reconstructs the three-dimensional phase information to image the front and back surfaces of the lens. We propose a theoretical model to determine the surface information, and the imaging of achromatic lenses is experimentally demonstrated. Unlike conventional transmission deflectometry, our proposed method supports direct observation of the front and back surface profiles of the optical elements. Compared with other techniques such as interferometry, the proposed setup is simpler to align, has lower cost, and does not require coherent illumination. The proposed method can be applied to normal transmission deflectometry for determining the three-dimensional surface profiles of optical components.     

基于实例的检索

基于实例的推理是人工智能中一项重要推理技术,而推理的核心是检索.介绍了产品设计的相似度计算方法,以及实例特征参数权系数值的确定方法,最后给出产品设计实例库三级检索算法.     

一种多视点视频自动颜色校正系统

针对多视点视频系统中视点间图像颜色不一致的问题,提出了一种多视点视频自动颜色校正系统。通过求取目标图像和源图像间的颜色校正矩阵,判断其是否满足全局校正的要求;对不满足要求的图像,通过图像分割和K-L变换(Karhunen-Loeve transform),建立起目标图像和源图像中各分割区域间的局部映射关系,并通过感兴趣区域匹配,来实现对源图像的校正,最后通过视频跟踪技术实现对视频图像的校正。以标准的多视点测试图像集为例,通过将新方法与直方图匹配、全局一维线性校正算法等进行比较,表明新方法能消除匹配失真的影响,且具有较好的颜色校正效果。研究结果表明该系统可以很好地揭示图像间的颜色变化关系,并且具有很好的内容自适应性,是一种有效的多视点视频图像系统颜色校正方法。     

相似剩余格及其对应逻辑系统的完备性

引入了相似剩余格的概念,讨论了剩余格上相似算子和等价算子的关系,并得到了真值剩余格和相似剩余格相互转化的方法.其次,研究了相似剩余格上的相似滤子,利用相似滤子刻画了可表示的相似剩余格.最后,引入了相似剩余格对应的逻辑系统,证明了其完备性定理,并得到了其成为半线性逻辑的条件.     

面向媒体融合的智能化多模态检索系统分析

全媒体时代下,各个媒体机构都面临着前所未有的快速转型和融合.作为核心战略资源,媒资存在检索难度大、人工标引效率不高等问题.因此,尝试将AI技术引入媒资检索,结合浙江广播电视集团在智能化媒资系统建设方面的实践与探索,分析多模态检索的重要意义、主要功能及技术实现.     

Computational Drug Repurposing Based on a Recommendation System and Drug–Drug Functional Pathway Similarity

Drug repurposing identifies new clinical indications for existing drugs. It can be used to overcome common problems associated with cancers, such as heterogeneity and resistance to established therapies, by rapidly adapting known drugs for new treatment. In this study, we utilized a recommendation system learning model to prioritize candidate cancer drugs. We designed a drug–drug pathway functional similarity by integrating multiple genetic and epigenetic alterations such as gene expression, copy number variation (CNV), and DNA methylation. When compared with other similarities, such as SMILES chemical structures and drug targets based on the protein–protein interaction network, our approach provided better interpretable models capturing drug response mechanisms. Furthermore, our approach can achieve comparable accuracy when evaluated with other learning models based on large public datasets (CCLE and GDSC). A case study about the Erlotinib and OSI-906 (Linsitinib) indicated that they have a synergistic effect to reduce the growth rate of tumors, which is an alternative targeted therapy option for patients. Taken together, our computational method characterized drug response from the viewpoint of a multi-omics pathway and systematically predicted candidate cancer drugs with similar therapeutic effects.