Quantitative Correlations for the Estimation of Thermodynamic and Molecular Properties of Pyridines and 2,2′-Bipyridyines

Standard heats of formation, entropies, ionization potentials, and molecular dipole moments of a series of pyridines have been calculated by MNDO, AM1 and PM3 methods. Linear relationship have been established which permit a priori estimation of thermodynamic and molecular characteristics of pyridines. Correlation have been found between the values of pK_a for 2,2′-bipyridines for aqueous solutions and their gas phase proton affinities.__________Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, 391–402, March, 2005.     

XPS定量分析及其在CdTe（Ⅲ）面识别化学物种中的应用

我们用谱仪能量传输函数修正的相对原子灵敏度因子获得了ＸＰＳ定量数据。通过将定量结果与结合能的化学位移相结合的方法，分析了ＣｄＴｅ表面的两个氧化过程，结果表明，机械抛光样品表面的构成是：６６％ＣｄＴｅ，２８．９％的Ｃｄ（ＯＨ）２和５．１％ＴｅＯｘ（Ｘ＞２），而经化学抛光的表面构成是∶８４．４％的ＴｄＴｅＯ４和１５．６％ＴｅＯｘ（Ｘ＞１）。     

Qualitative evaluation of aromatic herbs by direct headspace GC analysis. Applications of the method and comparison with the traditional analysis of essential oils

GC headspace analyses of various aromatizing herbs have been compared with those relating to the essential oils, obtained by steam distillation, of the same plants. In this way it was possible to establish the most significant differences between the composition of a herb flavor and that of its essential oil. In particular, we observed some very volatile compounds in the headspace samples which were absent from the essential oil; these components may make an important contribution to the herb flavor. The identification of these substances is still in progress.     

Review of recent UV–Vis and infrared spectroscopy researches on wine detection and discrimination

Wine has become a commodity of significant commercial value, and the demand for high quality wine by consumers has been increasing. Suitable analytical techniques are needed for its quality control. Ultraviolet, Visible, Near-infrared and infrared spectroscopy is by far one of the most important techniques for determining the wine quality, including its components and characterization. This review will overview the available most recent applications of spectroscopic techniques in the past decade for wine quality prediction and discrimination both quantitatively and qualitatively. The fundamental principles of these techniques will be introduced briefly, and some innovative setups/instrumentations will also be illustrated. At last the limitations and prospects of spectroscopic techniques for wine industry will be discussed.     

An Expeditious Method Combining Multi-Components Determination and Fingerprinting Based on Ultra Performance Liquid Chromatography-Photo Diode Array-Tandem Mass Spectrometry and Chemometrics: Application for Authentication and Quality Evaluation of Cornus Officinalis Sieb. et Zucc

Selective and efficient analytical methods for authentication and quality evaluation of herbal medicines are significant and necessary. An expeditious method combining multi-components determination and fingerprinting based on ultra-performance liquid chromatography-photo diode array-tandem mass spectrometry (UPLC-PDA -MS/MS) and chemometrics for authentication and quality evaluation of Cornus Officinalis Sieb. et Zucc was developed. Tandem mass spectrometer operating in multiple reaction monitoring (MRM) was used for determination of three characteristic constituents (morroniside, sweroside, and loganin) in C. Officinalis. Meanwhile, UPLC fingerprint of C. Officinalis was established and the data set was submitted for classification to a suite of chemometrics method. Combing main biologically active components content level and chemometrics analysis, the effects of cultivation area, harvesting, and storage time on the quality of C. Officinalis were investigated. The study reveals that multi-components determination coupled with fingerprinting could be applied for authentication and quality evaluation of C. Officinalis which is accurate, efficient, and reliable.     

A new design of the elimination and choice translating reality method for multi-criteria group decision-making in an intuitionistic fuzzy environment

The purpose of this paper is to design a new extension of the ELECTRE, known as the elimination and choice translating reality method, for multi-criteria group decision-making problems based on intuitionistic fuzzy sets. This method is widely utilized when a set of alternatives should be identified and evaluated with respect to a set of conflicting criteria by reflecting decision makers’ (DMs’) preferences. However, handling the exact data and numerical measure is difficult to be precisely focused because the DMs’ judgments are often vague in real-life decision problems and applications. A more realistic and practical approach can be to use linguistic variables expressed in intuitionistic fuzzy numbers instead of numerical data to model DMs’ judgments and to describe the inputs in the ELECTRE method. The proposed intuitionsitic fuzzy ELECTRE utilizes the truth-membership function and non-truth-membership function to indicate the degrees of satisfiability and non-satisfiability of each alternative with respect to each criterion and the relative importance of each criterion, respectively. Then, a new discordance intuitionistic index is introduced, which is extended from the concept of the fuzzy distance measure. Outranking relations are defined by pairwise comparisons and a decision graph is depicted to determine which alternative is preferable, incomparable or indifferent in the intuitionistic fuzzy environment. Finally, a comprehensive sensitivity analysis is employed to further study regarding the impact of threshold values on the final evaluation, and a comparative analysis is demonstrated with an application example in flexible manufacturing systems between the proposed ELECTRE method and the existing intuitionistic fuzzy technique for order preference by similarity to ideal solution (IF-TOPSIS) method.     

Simultaneous determination of eight components in Angelica sinensis based on UHPLC‐ESI‐MS/MS method for quality evaluation

A method employing ultra‐high performance liquid chromatography–tandem mass spectrometry (UHPLC–MS/MS) for determination of eight components including ferulic acid, senkyunolide A, butylphthalide, ligustilide, butylidenephalide, senkyunolide I, senkyunolide H and levistolide A in Angelica sinensis was established. The separation was carried out using a Waters ACQUITY UHPLC BEH C₁₈ column with gradient elution with 0.1% formic acid aqueous and acetonitrile at a flow rate of 0.4 mL/min. Good linearity was attained with R² of 0.9983–0.9998 in wide concentration ranges. The method had limit of detection (LOD) and quantitation (LOQ) in the range of 0.42–6.98 ng/mL and 1.39–23.28 ng/mL, respectively. Intra‐ and inter‐day precisions varied with relative standard deviations (RSDs) from 0.33% to 0.88% and 0.37% to 1.04%, respectively. Moreover, the average recoveries were in a satisfactory range of 92.7%–102.1% with RSDs of less than 3.60%. Finally, the method was successfully applied to analyze 19 batches of A. sinensis samples grown in Min County, Gansu province, China, as well as that collected in other regions. The findings indicated that the established method is reliable and may thus be applied as a powerful tool for qualitative and quantitative analysis of components in A. sinensis, which has its implications in quality control of A. sinensis.     

Internal inspection of semi-transparent objects by digital holographic micro-tomography

The combined use of digital holographic microscopy and computer tomography, here named digital holographic micro-tomography, is used to examine the interior of transparent channels. The proposed method is used to identify internal obstacles inside of transparent troughs having slightly different refractive index. The method is based in the acquisition of a set of digital holograms of the specimen whereas it is axially rotated from 0° to 180°. The phase differences retrieved from the obtained holograms are the inputs to a computerised axial tomography procedure. The technique has been numerically modelled in order to find the optimal tomographic conditions and also to realise the minimum difference of refractive index the method could detect. The obtained results show the feasibility of the proposed method for the non-destructive evaluation of transparent micro-objects.     

Closed paths of light trapped in a closed Fermat curve

Geometric constructions have previously been shown that can be interpreted as rays of light trapped either in polygons or in conics, by successive reflections. The same question, trapping light in closed Fermat curves, is addressed here. Numerical methods are used to study the behaviour of the reflection points of a triangle when the degree of the curve varies, including a generalization to non integer powers.