Spectral Database Systems: A Review

Abstract: Spectroscopy has been demonstrated to be an important method of analysis and detection. A spectral database system (SDBS) can not only satisfy the traditional requirements for spectral management but also provides several new functions, including spectra sharing on the website and web-based and real-time analysis and detection. Chemists and spectroscopists could analyze and detect pure materials and some mixtures rapidly with the help of standard SDBS, and now they are trying to improve these systems to fulfill rapid analysis for complex mixtures, even those as complex as agro-products. Overall, SDBS make it possible to analyze and detect unknown samples rapidly and nondestructively. This article focuses on significant progress in research on infrared (IR), near-infrared (NIR), and Raman SDBSs. Additionally, the drawbacks and obstacles of SDBSs are summarized and trends are discussed.     

Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

lazar is a new tool for the prediction of toxic properties of chemical structures. It derives predictions for query structures from a database with experimentally determined toxicity data. lazar generates predictions by searching the database for compounds that are similar with respect to a given toxic activity and calculating the prediction from their activities. Apart form the prediction, lazar provides the rationales (structural features and similar compounds) for the prediction and a reliable condence index that indicates, if a query structure falls within the applicability domain of the training database. Leave-one-out (LOO) crossvalidation experiments were carried out for 10 carcinogenicity endpoints ({female|male} {hamster|mouse|rat} carcinogenicity and aggregate endpoints {hamster|mouse|rat} carcinogenicity and rodent carcinogenicity) and Salmonella mutagenicity from the Carcinogenic Potency Database (CPDB). An external validation of Salmonella mutagenicity predictions was performed with a dataset of 3895 structures. Leave-one-out and external validation experiments indicate that Salmonella mutagenicity can be predicted with 85% accuracy for compounds within the applicability domain of the CPDB. The LOO accuracy of lazar predictions of rodent carcinogenicity is 86%, the accuracies for other carcinogenicity endpoints vary between 78 and 95% for structures within the applicability domain.     

给定压力下纯铁材料的冲击相变与层裂特性研究

采用VISAR测量样品自由面速度剖面和回收样品观测分析联合技术,开展等厚对称碰撞实验,结合文献中的实验结果,研究了冲击加载压力大于纯铁材料冲击相变阈值约2~5 GPa和大于冲击相变阈值约10 GPa两种压力状态下纯铁材料的加卸载历程及各相区的变化,并从应力波相互作用的角度,指出了冲击加载压力略大于纯铁材料相变阈值约2 GPa时,等厚对称碰撞样品反常二次层裂与冲击相变及逆相变的关联机制。     

合肥光源储存环温度监测系统

温度是影响电子束轨道稳定的重要因素之一, 大多数加速器都需要为其建立完备的冷却恒温系统及相应的监测系统. 描述了合肥光源基于EPICS(Experimental Physics and Industrial     

Integrated Access to Genomic and Other Bioinformation: An Essential Ingredient of the Drug Discovery Process

Abstract

Due to the high rate of data production and the need of researchers to have rapid access to new data, public databases have become the major medium through which genome mapping and sequencing data as well as macromolecular structural data are published. There are now more than 250 databases of biomolecular, structural, genetic, or phenotypic data, many of which are doubling in size annually. These databases, many of which were created and are maintained by experimentalists for their own research use, provide valuable collections of organized, validated data. However, the very number and diversity of databases now make efficient data resource discovery as important as effective data resource use. Existing autonomous biological databases contain related data which are more valuable when interconnected than when isolated. Political and scientific realities dictate that these databases will be built by different teams, in different locations, for different purposes, and using different data models and supporting DBMSs. As a consequence, connecting the related data they contain is not straightforward. Experience with existing biological databases indicates that it is possible to form useful queries across these databases, but that doing so usually requires expertise in the semantic structure of each source database. Advancing to the next level of integration among biological information resources poses significant technical and sociological challenges.     

Comprehensive Characterization of Shredded Lithium-Ion Battery Recycling Material

Herein we report on an analytical study of dry-shredded lithium-ion battery (LIB) materials with unknown composition. Samples from an industrial recycling process were analyzed concerning the elemental composition and (organic) compound speciation. Deep understanding of the base material for LIB recycling was obtained by identification and analysis of transition metal stoichiometry, current collector metals, base electrolyte and electrolyte additive residues, aging marker molecules and polymer binder fingerprints. For reversed engineering purposes, the main electrode and electrolyte chemistries were traced back to pristine materials. Furthermore, possible lifetime application and accompanied aging was evaluated based on target analysis on characteristic molecules described in literature. With this, the reported analytics provided precious information for value estimation of the undefined spent batteries and enabled tailored recycling process deliberations. The comprehensive feedstock characterization shown in this work paves the way for targeted process control in LIB recycling processes.     

A Terahertz Spectral Database Based on Browser/Server TechniqueSCIEI北大核心CSCD

With the solution of key scientific and technical problems and development of instrumentation, the application of terahertz technology in various fields has been paid more and more attention. Owing to the unique characteristic advantages, terahertz technology has been showing a broad future in the fields of fast, non-damaging detections, as well as many other fields. Terahertz technology combined with other complementary methods can be used to cope with many difficult practical problems which could not be solved before. One of the critical points for further development of practical terahertz detection methods depends on a good and reliable terahertz spectral database. We developed a BS (browser/server) -based terahertz spectral database recently. We designed the main structure and main functions to fulfill practical requirements. The terahertz spectral database now includes more than 240 items, and the spectral information was collected based on three sources: (1) collection and citation from some other abroad terahertz spectral databases; (2) collected from published literatures; and (3) spectral data measured in our laboratory. The present paper introduced the basic structure and fundament functions of the terahertz spectral database developed in our laboratory. One of the key functions of this THz database is calculation of optical parameters. Some optical parameters including absorption coefficient, refractive index, etc. can be calculated based on the input THz time domain spectra. The other main functions and searching methods of the browser/server-based terahertz spectral database have been discussed. The database search system can provide users convenient functions including user registration, inquiry, displaying spectral figures and molecular structures, spectral matching, etc. The THz database system provides an on-line searching function for registered users. Registered users can compare the input THz spectrum with the spectra of database, according to the obtained correlation coefficient one can perform the searching task very fast and conveniently. Our terahertz spectral database can be accessed at http://www.teralibrary.com. The proposed terahertz spectral database is based on spectral information so far, and will be improved in the future. We hope this terahertz spectral database can provide users powerful, convenient, and high efficient functions, and could promote the broader applications of terahertz technology.     

The Bifurcated σ-Hole···σ-Hole Stacking Interactions

The bifurcated σ-hole···σ-hole stacking interactions between organosulfur molecules, which are key components of organic optical and electronic materials, were investigated by using a combined method of the Cambridge Structural Database search and quantum chemical calculation. Due to the geometric constraints, the binding energy of one bifurcated σ-hole···σ-hole stacking interaction is in general smaller than the sum of the binding energies of two free monofurcated σ-hole···σ-hole stacking interactions. The bifurcated σ-hole···σ-hole stacking interactions are still of the dispersion-dominated noncovalent interactions. However, in contrast to the linear monofurcated σ-hole···σ-hole stacking interaction, the contribution of the electrostatic energy to the total attractive interaction energy increases significantly and the dispersion component of the total attractive interaction energy decreases significantly for the bifurcated σ-hole···σ-hole stacking interaction. Another important finding of this study is that the low-cost spin-component scaled zeroth-order symmetry-adapted perturbation theory performs perfectly in the study of the bifurcated σ-hole···σ-hole stacking interactions. This work will provide valuable information for the design and synthesis of novel organic optical and electronic materials.     

Multivariate Liouville distributions

A random vector (X₁, …, X_n), with positive components, has a Liouville distribution if its joint probability density function is of the formf(x₁ + … + x_n)x₁^a₁.1 … x_n^a_n.1 with thea_i all positive. Examples of these are the Dirichlet and inverted Dirichlet distributions. In this paper, a comprehensive treatment of the Liouville distributions is provided. The results pertain to stochastic representations, transformation properties, complete neutrality, marginal and conditional distributions, regression functions, and total positivity and reverse rule properties. Further, these topics are utilized in various characterizations of the Dirichlet and inverted Dirichlet distributions. Matrix analogs of the Liouville distributions are also treated, and many of the results obtained in the vector setting are extended appropriately.     

Optimization of Biocompatibility for a Hydrophilic Biological Molecule Encapsulation System

Despite considerable advances in recent years, challenges in delivery and storage of biological drugs persist and may delay or prohibit their clinical application. Though nanoparticle-based approaches for small molecule drug encapsulation are mature, encapsulation of proteins remains problematic due to destabilization of the protein. Reverse micelles composed of decylmonoacyl glycerol (10MAG) and lauryldimethylamino-N-oxide (LDAO) in low-viscosity alkanes have been shown to preserve the structure and stability of a wide range of biological macromolecules. Here, we present a first step on developing this system as a future platform for storage and delivery of biological drugs by replacing the non-biocompatible alkane solvent with solvents currently used in small molecule delivery systems. Using a novel screening approach, we performed a comprehensive evaluation of the 10MAG/LDAO system using two preparation methods across seven biocompatible solvents with analysis of toxicity and encapsulation efficiency for each solvent. By using an inexpensive hydrophilic small molecule to test a wide range of conditions, we identify optimal solvent properties for further development. We validate the predictions from this screen with preliminary protein encapsulation tests. The insight provided lays the foundation for further development of this system toward long-term room-temperature storage of biologics or toward water-in-oil-in-water biologic delivery systems.