蛋白–配体复合物的结构及其相互作用分子机制的虚拟仿真实验项目的建设与教学实践——COVID-19肺炎疫情防控时期线上教学的案例

The scale gap between the macro world and the micro world makes it impossible to directly observe the micro-structure, but chemical researchers must elucidate the properties of macro matter based on the micro-structure. Therefore, characterizing the micro-structure through the X-ray diffraction and other instruments is an important means to understand the micro world. However, it is hard for undergraduates to learn and understand the microstructure by using these scientific instruments due to the high instrumental running cost, complicated operation procedure and radiation safety issue. By integrating the construction concept of "combination of reality and practice", protein-ligand complexes crystallography research, the latest results of the theory of accurate prediction of ligand binding conformation, and the basic theoretical knowledge in the "Structural Chemistry Curriculum Group", we developed this virtual simulation experimental project by using modern information technology such as "3D virtual reality". This project will provide a useful method for the study of the theoretical foundation of chemistry, and development of thinking with chemical knowledge, scientific expression, and application abilities.     

A family of novel DNA sequencing instruments based on single-photon detection

We have developed a family of high-performance capillary DNA sequencing instruments based on a novel multicolor fluorescent detection technology. This technology is based on two technical innovations: the multilaser excitation of fluorescence of labeled DNA fragments and the "color-blind" single-photon detection of modulated fluorescence. Our machines employ modern digital and broadband techniques that are essential for achieving superior instrument performance. We discuss the design and testing results for several versions of the automated single lane DNA sequencers, as well as our approach to scaling up to multilane instruments.     

ESCA: Electron Spectroscopy for Chemical Analysis

A substance on which X-rays fall emits photoelectrons and Auger electrons. The energy spectra of the electrons emitted provide information about the electronic structure in the specimen, ranging from the innermost atomic levels and their dependence on the chemical environment to the molecular orbitals of the valence electrons and the band structure in solids. Electron spectra of this nature can now be recorded with high-resolution instruments; their analysis offers new aspects for investigation of chemical composition. The method of electron spectroscopy developed for this purpose, which has now been developed to a high degree of perfection, will be referred to in the following discussion as ESCA (Electron Spectroscopy for Chemical Analysis).     

Chemometrics in pharmaceutical analysis: an introduction, review, and future perspectives

Chemometrics is the application of statistical and mathematical methods to analytical data to permit maximum collection and extraction of useful information. The utility of chemometric techniques as tools enabling multidimensional calibration of selected spectroscopic, electrochemical, and chromatographic methods is demonstrated. Application of this approach mainly for interpretation of UV-Vis and near-IR (NIR) spectra, as well as for data obtained by other instrumental methods, makes identification and quantitative analysis of active substances in complex mixtures possible, especially in the analysis of pharmaceutical preparations present in the market. Such analytical work is carried out by the use of advanced chemical instruments and data processing, which has led to a need for advanced methods to design experiments, calibrate instruments, and analyze the resulting data. The purpose of this review is to describe various chemometric methods in combination with UV-Vis spectrophotometry, NIR spectroscopy, fluorescence spectroscopy, electroanalysis, chromatographic separation, and flow-injection analysis for the analysis of drugs in pharmaceutical preparations. Theoretical and practical aspects are described with pharmaceutical examples of chemometric applications. This review will concentrate on gaining an understanding of how chemometrics can be useful in the modern analytical laboratory. A selection of the most challenging problems faced in pharmaceutical analysis is presented, the potential for chemometrics is considered, and some consequent implications for utilization are discussed. The reader can refer to the citations wherever appropriate.     

Examples of doping control analysis by liquid chromatography-tandem mass spectrometry: ephedrines, beta-receptor blocking agents, diuretics, sympathomimetics, and cross-linked hemoglobins

The application of modern and powerful analytical instruments consisting of liquid chromatographs (LCs), sophisticated atmospheric pressure ion sources, and sensitive mass analyzers has improved quality as well as speed of doping control analyses markedly during the last 5 years. Numerous compounds such as beta-receptor blocking agents or diuretics require derivatization prior to gas chromatographic (GC) and mass spectrometric (MS) measurement, which is the reason for extended sample preparation periods. In addition, several substances demonstrate poor GC-MS properties even after chemical modification, and peptide hormones such as cross-linked hemoglobins cannot be analyzed at all by means of GC-MS. With the availability of electrospray ionization and robust tandem MSs (e.g., triple-stage quadrupole or ion trap instruments) many new or complementary screening and confirmation assays have been developed, providing detailed qualitative and quantitative information on prohibited drugs. With selected categories of compounds (ephedrines, beta-blockers, b2-agonists, diuretics, and bovine hemoglobin-based oxygen therapeutics) that are banned according to the rules of the World Anti-Doping Agency and International Olympic Committee, the advantages of LC-MS-MS procedures over conventional GC-MS assays are demonstrated, such as enhanced separation of analytes, shorter sample pretreatment, and identification of substances that are not identified by GC-MS.     

Recent progress in detection of chemical and biological toxins in Water using plasmonic nanosensors

The supply of safe drinking water is one of the prominent challenges of the world. Water is polluted mainly by chemical and biological toxins which can causes a serious threat to ecosystems and human health. Regular monitoring of chemical and biological toxins in water sources is the primary step in any preventive method. Traditional detection methods include adsorption and chromatography coupled with mass spectrometry. The devices based on these techniques are not easy to be carried for on-site detection and require laborious sample preparation protocols. However, advancements in nanomaterial-based sensors have provided solutions to these challenges. Recent developments in plasmonic sensors lead to extraordinary advancements in the area of ultra-sensitive detection at the single particle or molecular level. Noble metal nanoparticles of gold (Au) and silver (Ag) exhibit excellent plasmonic properties and have been applied for the selective and label-free detection of very low concentrations of aquatic pollutants. The present review represent the progress made towards the development and application of plasmonic nanosensors, specifically gold and silver nanoparticle-based sensors for the detection and quantification of various pollutants and contaminations in water. The design and fabrication of plasmonic nanosensors were given emphasis as it is fundamental in enhancing their affinity towards specific pollutant of interest. The effectiveness of plasmonic sensors in reducing the use of expensive instruments while enabling on-site multifunctional detection of toxin contaminants and also the future potential of plasmonic sensors will be highlighted.     

水体硝酸盐检测方法的研究进展

硝酸盐是活性氮中导致水体富营养化以及危害人体健康的重要形式,因此水体硝酸盐的检测在水体质量表征中一直备受关注.水体硝酸盐的常规检测主要是借助传统的分光光度法,这类方法经典权威,分析结果可靠,然而大都破坏样品、耗时、成本高,并且在硝酸盐定量分析中的干扰因素也较多.近年来,现代光谱技术的应用得到迅速发展,也已经在水体硝酸盐...     

Photoelectron microscopy and applications in surface and materials science

We review the recent achievements of photoelectron microscopy (PEM), which is a rapidly developing technique that is significantly advancing the frontiers of surface and materials science. The operation principles of scanning photoelectron microscopes (SPEM), using different photon optic systems to obtain a micro-probe of sub-micrometer dimensions, and of the full-field imaging microscope, using electrostatic lenses for magnification of the irradiated sample area, are presented. The contrast mechanisms, based on photon absorption and photon-induced electron emission, are described and the expected development in the photon and electron optics and detection systems are discussed. Particular attention is paid to the present state-of-art performance of the microscopes collecting photoelectrons (PEs), which carry specific information about the lateral variations in the chemical, magnetic and electronic properties of the material under investigation. Selected results, obtained recently with instruments installed at synchrotron light facilities, are used to illustrate the potential of PEM in characterising micro-phases and dynamic processes with a lateral resolution better than 100 nm.     

分析化学中光谱信号压缩方法

Telephonenumber:(852)-27665603Faxnumber:(852)-23649932E-mailaddress:bcftchau@hkpucc.polyu.edu.hk1IntroductionNowadays,n1ostofthechemicalinstrumentsarecomputerizedduetorapiddeveloI)mentofmodernmicroelectronicstechnology.Amicrocomputerisusuallyconnectedtoan…     

Identification of chemical substances in analytical measurements

 Characteristic features of identification procedures of chemical substances are described and the metrological requirements for identification are discussed. The procedures are considered to be rigorous enough, if quantitative criteria such as the measure of similarity between physicochemical properties or spectra of the unknown substance and reference materials are used. Identification involves expert opinion which is of prime importance in the analysis of samples of unknown composition. The reliability of substance recognition can be increased by selecting highly qualified personnel, establishing a good information supply, using an on-line combination of separation and detection instruments such as chromatography-spectrometry and estimating the probability of identification. Standard conditions for reliable identification including quantitative criteria are examined using gas chromatography-mass spectrometry as an example. Received: 19 August 1998 / Accepted: 12 September 1998     

A modular single-cell pipette microfluidic chip coupling to ETAAS and ICP-MS for single cell analysis

Accurate single-cell capture is a crucial step for single cell biological and chemical analysis. Conventional single-cell capturing often confront operational complexity, limited efficiency, cell damage, large scale but low accuracy, incompetence in the acquirement of nano-upgraded single-cell liquid. Flow cytometry has been widely used in large-scale single-cell detection, while precise single-cell isolation relies on both a precision operating platform and a microscope, which is not only extre...     

The Application of Combinatorial Chemistry in Catalysis

In recent few years combinatorial methodology has been extensively used in material science research. Based on the desired properties of materials, various high throughput synthesizing and screening technologies were developed. These high throughput technologies can increase our speed to more than hundred folds for finding and optimizing materials. One of the most active areas is catalysis. Scientists are developing novel high throughput technologies to screen catalyst libraries to find and optimize new catalysts for chemical industry. In this area die key is combinatorial catalytic reactor design, catalyst library synthesis, and product detection. Systematic technologies for catalyst library synthesis and characterization were developed in our laboratory. In this work, catalyst in situ synthesis, parallel reactor design, and detection methods will be introduced. Combining with the powerful combinatorial methodology, good chemistry design will make our work even more efficient. Hence, as an example of combining combinatorial technologies with chemistry design, a successful catalyst design is also introduced.     

The evolution of chemometrics

Chemometrics is the application of statistical and mathematical methods to chemical problems to permit maximal collection and extraction of useful information. The development of advanced chemical instruments and processes has led to a need for advanced methods to design experiments, calibrate instruments, and analyze the resulting data. For many years, there was the prevailing view that if one needed fancy data analyses, then the experiment was not planned correctly, but now it is recognized that most systems are multivariate in nature and univariate approaches are unlikely to result in optimum solutions. At the same time, instruments have evolved in complexity, computational capability has similarly advanced so that it has been possible to develop and employ increasing complex and computationally intensive methods. In this paper, the development of chemometrics as a subfield of chemistry and particularly analytical chemistry will be presented with a view of the current state-of-the-art and the prospects for the future will be presented.     

Capillary electrophoresis with wavelength-resolved laser-induced fluorescence detection

Capillary electrophoresis (CE) enables rapid separations with high separation efficiency and compatibility with small sample volumes. Laser-induced fluorescence detection can result in extremely low limits of detection in CE. Single-channel fluorescence detection, however, furnishes little qualitative information about a species being detected, except for its CE migration time. Use of multidimensional information often enables unambiguous identification of analytes. Combination of CE with information-rich wavelength-resolved fluorescence detection is analogous with ultraviolet-visible diode-array detection and furnishes both qualitative and quantitative chemical information about target species. This review discusses recent advances in wavelength-resolved laser-induced fluorescence detection coupled with CE, with an emphasis on instrument design.     

Homogeneity studies of reference materials by solid sampling – AAS and INAA

The necessity to quantify a natural material's homogeneity with respect to its elemental distribution prior to chemical analysis of a given aliquot is emphasised. The instruments and methods which are currently available are described. Additionally, the calculation of element specific, relative homogeneity factors, H _E and the minimum sample mass, M _5%, to achieve 5% precision on a 95% confidence level is given. Especially, in the production and certification of certified reference materials (CRMs) this characteristic information should be determined in order to provide the user with additional inherent properties of the CRM, to enable more economic use of the expensive material and to evaluate further systematic bias of the applied analytical technique.     

Chemical measurement and data reduction from a systems analysis perspective

Low-cost, high-performance computation is now available with many analytical instruments. Data reduction methods now employed use relatively little of the information and the computing power available from these instruments. An alternative way of analyzing chemical measurement data involves the use of concepts from system theory. System theory was developed to analyze time series data produced by very complicated processes. It is proposed here that systems analysis methods have a number of applications in the reduction of chemical data. Full use of these methods may change the way in which chemical data are collected as well.     

Portable Raman versus portable mid-FTIR reflectance instruments to monitor synthetic treatments used for the conservation of monument surfaces

This study aims to evaluate the relevance of portable Raman and portable mid-Fourier transform infrared (FTIR) reflectance instruments in monitoring the synthetic treatments applied on plaster substrates, a crucial issue in a conservation work. Some polymeric consolidants and protectives have a relatively short life owing to their degradation, and after some years the surface should be retreated. It follows that any information about the presence and composition of the products applied, their chemical transformations and their distribution on the surfaces is essential. For these purposes, conservation scientists should seek and test new in situ methods, and this is of utmost importance especially in the case of buildings, considering their large dimensions and consequent extensive mapping. The effectiveness of portable Raman and portable mid-FTIR reflectance instruments has been compared by analysing a set of laboratory specimens prepared and treated with variable amounts of products belonging to three classes of polymers; the spectroscopic investigation highlighted, for the first time, the limits and the advantages of portable Raman and portable mid-FTIR reflectance instruments in the detection of small amounts of products commonly employed for the conservation of plasters.     

Interlaboratory comparison of limits of detectic in negative chemical ionization mass spectrometry

Data are presented on the limits of detection for a series of nine compounds in negative chemical ionization (NCI) mass spectra obtained in five different mass spectrometers: Finnigan 4000 with a 4500 ion source, Kratos MS-80, Hewlett-Packard 5985 and two Finnigan 4500s. The nine compounds undergo either resonance capture or dissociative capture of an electron at optimum energies ranging from 0.0 to 1.1 eV. The limits of detection generally increased with increasing optimum electron energy. The limit of detection as a function of optimum electron capture energy is expected to provide information about the electron energy distribution in the ion sources. The data showed scatter within and between instruments. The scatter is believed to be due primarily to reactions with low levels of adventitious gases such as oxygen in the ion source. The data also suggested wide variations in electron energies between the instruments. The variation in the electron energy distribution is thought to have been caused by variations in the ion optical fields within the instruments. These results suggest that the requirements for reproducibility in NCI mass spectra at the limit of detection are rigorous control of trace gases in the ion source, control of the electric fields within the source including ion optical fields that penetrate the source aperture control of pressure, temperature and other factors that influence NCI mass spectra.