一种利用质谱信息进行结构特征鉴定的模式识别方法

本文提出了分段式离子系列谱编码方法,实验证明具有很好的结构表征能力。本程序主要是以模式识别技术为基础,实现了对未知物谱图的KNN分类,进而得到未知物的主要结构特征。这个程序应用于有机化合物的分类,取得了满意的结果。     

Multivariate classification based on metal contents in human senile cataract lenses

Multivariate classification methods were used to evaluate data on the concentrations of eight metals in human senile lenses measured by atomic absorption spectrometry. Principal components analysis and hierarchical clustering separated senile cataract lenses, nuclei from cataract lenses, and normal lenses into three classes on the basis of the eight elements. Stepwise discriminant analysis was applied to give discriminant functions with five selected variables. Results provided by the linear learning machine method were also satisfactory; the k-nearest neighbour method was less useful.     

Molecular Imprinting in Sol-Gel Materials: Recent Developments and Applications

Since its inception five decades ago, imprinted sol-gel materials went practically unnoticed, until in the 1970s the conceptual introduction of molecular imprinting in synthetic polymers triggered a new interest in this field. The recent growth in interest in organic–inorganic hybrid materials prepared by sol-gel chemistry and the development of a variety of new strategies for imprinting polymeric matrices have led to a growing activity in what became known as molecularly imprinted sol-gel materials. This paper intends to give an overview of recent progress in molecular imprinting in sol-gel matrices, the potential analytical applications of these tailor-made materials and their limitations, with the aim of drawing attention to useful information and to enhancing interest in this practically unexplored but promising field.     

Optical sensors based on hybrid DNA/conjugated polymer complexes

Single-stranded DNA (ss-DNA) can specifically bind to various targets, including a complementary ss-DNA, ions, proteins, drugs, and so forth. When binding takes place, the oligonucleotide probe often undergoes a conformational transition. This conformational change of the negatively charged ss-DNA can be detected by using a water-soluble, cationic polythiophene derivative, which transduces the complex formation into an optical (colorimetric or fluorometric) signal without any labeling of the probe or the target. This simple and rapid methodology has enabled the specific and sensitive detection of nucleic acids and human thrombin. This new biophotonic tool can easily be applied to the detection of various other biomolecules and is also useful in the high-throughput screening of new drugs.     

New Host Molecules with Imidazoliums as Functional Arms:Syntheses and Anion Recognition

The bridged tri-imidazoliums 3.3X^--5.3X^-(X^-=PF6^-,Br^-,I^-)and bis-imidazoliums 6.2PF6^- were synthesized by N-quaternization of imidazole derivative 1 in acetonitrile under reflux.UV spectroscopic titration experiments showed that the halide salts and hexafluorophosphate salts of these imidazoliums exhibited good recognition toward anions in water and in acetonitrile,respectively.     

In silico engineering of tailored ink-binding ability at molecular printboards.

Molecular recognition between guest ink molecules and beta-cyclodextrin (beta-CD) cavities at self-assembled monolayers provides a molecular printboard for nanopatterning applications. We recently used molecular dynamics (MD) simulations to describe the specificity of ink-printboard binding and here extend the simulations to include charged cyclodextrin hosts, necessary to broaden the chemistry of molecular printboards and bind charged inks such as the ferrocenium cation. Shifting to high pH, or alternatively grafting a charged sidearm onto beta-CD, created three distinct types of anionic beta-CD cavity and we used electronic structure calculations and MD simulations to measure host-guest charge transfer and binding strengths. We find that steric recognition of uncharged organic molecules is retained at the charged printboards, and that improved guest-host electrostatic contacts can strengthen binding of larger inks while penalising small inks, enhancing the level of discrimination. A prudent choice of complementary host-guest shape and charge states thus provides a means of tuning both ink binding strength and specificity at molecular printboards.     

Study on the Anion Recognition Properties of Synthesized Receptors （Ⅲ）： Convenient Synthesis and Anion Recognition Property of Bisthiosemicarbazone Derivative

A new series of bisthiosemicarbazone derivative receptors(1,2 and 3)have been synthesized by simple steps ingood yields.Their anion recognition properties were studied by UV-Vis and ~1H NMR spectroscopy.The resultshowed that the receptors 1,2 and 3 all had a better selectivity to F~-,CH_3COO~- and H_2PO_4~-,but no evidentbinding with Cl~-,Br~-,I~-,NO_3~- and HSO_4~-.Upon addition of the three anions to the receptors in DMSO,thesolution acquired a color change from colorless to dark yellow that can be observed by the naked-eyes,thus the re-ceptors can act as fluoride ion sensors even in the presence of other halide ions.The data showed that it was regularthat the three receptors had different binding ability with the three anions.For the same anion,the association con-stants followed the trend:receptor 1>3>2.The UV-Vis data indicates that a 1:1 stoichiometry complex isformed through hydrogen bonding interactions between compound 1,2 or 3 and anions.     

Partial least-squares regression and fuzzy clustering — A joint approach

Chemical and physical analyses of malt, the main ingredient of beer, have been used to predict the concentration of certain volatile compounds in the finished beer.The prediction was done by means of the partial least squares regression (PLS2) in SIMCA. The total data set as well as individual malt clusters were submitted to PLS analysis. Best prediction was obtained by separating the total object matrix in classes according to similarity found by fuzzy pattern recognition (FCV). FCV was also used to separate the beer variables in classes and to select the subset of variables to be predicted.A joint approach of fuzzy pattern recognition to identify groups of samples and SIMCA-PLS2 to predict several dependent variables is suggested as a powerful tool in process-analytical chemistry.     

Anion recognition by bisimidazolium and bisbenzimidazolium cholapods

Bile acid-based acyclic receptors bearing two imidazole and benzimidazole moieties have been synthesized. Anion binding studies using ¹H NMR revealed that imidazolium receptor exhibits high selectivity for chloride ion while benzimidazolium receptor showed selectivity for Y-shaped acetate ion through hydrogen bond interactions involving imidazolium C-2 and acetyl methylene hydrogens.     

基于非生物折叠体的分子识别

利用分子自组装的方法控制大分子量的线性有机分子的构象是物理有机化学一个富于挑战性的研究课题. 近年来, 化学家已经成功利用不同的分子内非共价键作用力如氢键和疏溶剂作用等诱导线性分子的折叠乃至螺旋构象的产生. 综述了近年来这种新的非生物二级结构形式在分子识别研究中的应用.