HRGC of wine free amino acids as a tool for elementary wine characterization

In this paper we show that wine free amino acids derivatized as isopropyl N-heptafluorobutyryl esters can be used as a tool for wine characterization. Elementary wines of eight Vitis vinifera varieties were studied during a seven year period. The characteristic wine amino acids for each variety were assessed by means of pattern recognition techniques. A “star symbol plot” was used for graphic representation.     

Electrosorption of sodium cellulose sulfates with different substitution patterns

Various types of sodium cellulose sulfate (SCS), dissolved in a 1M LiCl solution, were investigated by alternating current (AC)polarography. The SCS samples differed in the degree of substitution (DS), thedistribution of substituents within the anhydroglucose unit (AGU), and alongthechain, due to the method of synthesis. The goal was to study theelectrosorptionbehavior, characterized by the shape of the desorption wave in the polarogram,as a function of the chemical structure of the SCS samples. The shape of thedesorption wave reflects domains of different substitution. A superimpositionofparameters like DS and pattern of substitution on the electrosorption behaviorwas observed. The AC polarography method described can be used as a tool todistinguish between an even or uneven distribution of substituents along thecellulose chain.     

化学模式识别技术评价中药厚朴质量的研究

本文对不同产地和市售的二十四种厚朴药材及饮片的萃取液进行了高效液相色谱、气相色谱及紫外光谱分析;对所得数据用主成分分析进行分类,概括出不同样品化学成分的异同,认为大叶木兰可做为厚朴的代用品,而在陕西安康购得的样品不应做厚朴使用,后者经生药学鉴定为厚朴伪品凹叶木兰。化学模式识别技术可为寻找药材的代用品、评价中药质量及鉴定伪劣药材提供依据。     

Paradigms and paradoxes: patterns and estimation of the entropy of formation of aqueous hydrogen containing mono and polynuclear oxyanions

“Simple” energetic patterns, where simple means the use of parameters derived only from the stoichiometry of these species, are relatively rarely discussed in the literature. In addition, entropy studies have been dominated by derivation of the absolute quantity S° rather than the entropy of formation (TΔ_f S ^o). Relationships between the entropy of formation and different parameters such as negative value of the charge of the species, the number of oxygen atoms, the natural logarithm of the molecular weight, the total number of atoms and the number of central atoms that are gases were recently discussed by us for aqueous polynuclear oxyanions. As shown here hydrogen containing anions do not follow this pattern. In this study, new approaches for the estimation of the entropy of formation of aqueous hydrogen containing mono and polynuclear oxyanions are suggested, evaluated and recommended.     

Universal system for liquid stationary phase classification on the basis of thermodynamical data

Summary Equations modifying Rohrschneider's relationship between I and thermodynamical characteristics values are derived. Polarity in chromatography is discussed as a possibility of stationary phases or absorbents to enter into intermolecular interactions and is determined on the basis of the partial molar free energies of solution (G) of six test substances. A simple method for the calculation of stationary phase polarity in terms of G from retention indices and McReynolds constants is given. Equations are presented for the calculation of stationary phase selectivity utilizing G data tabulated for selected test substances. The thermodynamical basis of selecting a reference phase for a unified system expressing the selectivity of stationary phases which can also be applied for adsorbents is suggested. The energy equivalent to an index unit, G_i.u., is discussed.     

Mineral content and botanical origin of Spanish honeys

Eleven elements (Zn, P, B, Mn, Mg, Cu, Ca, Ba, Sr, Na and K) were determined by inductively plasma coupled spectrometry in 40 honey samples from different places of Spain and four different botanical origins: Eucalyptus (Eucalyptus sp.), Heather (Erica sp.), Orange-blossom (Citrus sinensis) and Rosemary (Rosmarinus officinalis). K, Ca and P show the higher levels with average concentrations ranged between 434.1-1935 mg kg⁻¹ for K; 42.59-341.0 mg kg⁻¹ for Ca and 51.17-154.3 mg kg⁻¹ for P. Levels of Cu (0.531-2.117 mg kg⁻¹), Ba (0.106-1.264 mg kg⁻¹) and Sr (0.257-1.462 mg kg⁻¹) are the lowest in all honey samples. Zn (1.332-7.825 mg kg⁻¹), Mn (0.133-9.471 mg kg⁻¹), Mg (13.26-74.38 mg kg⁻¹) and Na (11.69-218.5 mg kg⁻¹) concentrations were found strongly dependent on the kind of botanical origin.Results were submitted to pattern recognition procedures, unsupervised methods such as cluster and principal components analysis and supervised learning methods like linear discriminant analysis in order to evaluate the existence of data patterns and the possibility of differentiation of Spanish honeys from different botanical origins according to their mineral content. Cluster analysis shows four clusters corresponding to the four botanical origins of honey and PCA explained 71% of the variance with the first two PC variables. The best-grouped honeys were those from heather; eucalyptus honeys formed a more dispersed group and finally orange-blossom and rosemary honeys formed a less distinguishable group.     

西松烷型二萜内酯的全合成进展

按照内酯环的大小综述了西松烷二萜的合成方法。     

Protein family classification and functional annotation

With the accelerated accumulation of genomic sequence data, there is a pressing need to develop computational methods and advanced bioinformatics infrastructure for reliable and large-scale protein annotation and biological knowledge discovery. The Protein Information Resource (PIR) provides an integrated public resource of protein informatics to support genomic and proteomic research. PIR produces the Protein Sequence Database of functionally annotated protein sequences. The annotation problems are addressed by a classification-driven and rule-based method with evidence attribution, coupled with an integrated knowledge base system being developed. The approach allows sensitive identification, consistent and rich annotation, and systematic detection of annotation errors, as well as distinction of experimentally verified and computationally predicted features. The knowledge base consists of two new databases, sequence analysis tools, and graphical interfaces. PIR-NREF, a non-redundant reference database, provides a timely and comprehensive collection of all protein sequences, totaling more than 1,000,000 entries. iProClass, an integrated database of protein family, function, and structure information, provides extensive value-added features for about 830,000 proteins with rich links to over 50 molecular databases. This paper describes our approach to protein functional annotation with case studies and examines common identification errors. It also illustrates that data integration in PIR supports exploration of protein relationships and may reveal protein functional associations beyond sequence homology.     

Convergence of Padé approximants for aq-hypergeometric series (Wynn's Power Series I)

We investigate the convergence of sequences of Padé approximants for power series