（H2O）^＋n（n=1,2）的几何结构优化和振动光谱分析

采用Ｈａｒｔｒｅｅ－Ｆｏｃｋ和ＭＰ２方法在多种水平下优化了（Ｈ２Ｏ）＾＋ｎ（ｎ ＝１，２）的几何结构，并进行了振动光谱分析。结果表明：对（Ｈ２Ｏ）＾＋采用ＭＰ２／６－３１１＋＋Ｇ（ｄ，ｐ）可得出最满意的结论。     

Analytical methodologies for identifying a polypeptide antibiotic

This article discusses the development of various analytical methods for identification and quantification of residues of antibiotics in meeting international regulatory requirements, and, as an example, overviews the screening, purification, fractionation and analytical assays of bacitracin, a commonly applied polypeptide antibiotic mixture. Attention is focused on the development of chemical methods, as they provide extraordinary performance, in terms of sensitivity and selectivity, for measuring residual levels of the various components of bacitracin in food and other matrices; the non-compound specific biological assay is discussed only briefly. Because of its advantages, state-of-the-art high-performance liquid chromatography (HPLC) coupled with various detection techniques, in particular mass spectrometry (MS), has recently gained in popularity in confirming and quantifying drug residues. In this article, the authors also outline the latest results on the application of highly sensitive and selective LC-MS in analysis of bacitracin residues in milk and animal tissues. LC-MS is suggested as the technique of choice for confirmation of polar polypeptide antibiotics and the like at trace concentrations.     

Synthese,Struktur und einige Reaktionen [N-(N′,N′,N″,N″-tetramethyl)-guanidinyl]-substituierter Phosphorylverbindungen

Synthesis, Structure, and some Reactions of N-(N′,N′,N″,N″-tetramethyl)guanidinyl-substituted Phosphoryl Compounds The tetramethylguanidinyl-substituted phosphoryl compounds 1 – 10 were prepared in the reaction of the appropriate chlorophosphoryl compounds with either N′,N′,N″,N″-tetramethylguanidine (HTMG) or N-trimethylsilyl-(N′,N′,N″,N″-tetramethyl)guanidine (TMSTMG). With methyl iodide 1 reacted with N-alkylation to give the ammonium salt 11. 1 reacted with BF₃ · Et₂O at both imino nitrogen atoms with formation of the bis-BF₃-adduct 12 . The X-ray structure determination of phenylphosphonic acid-bis(N′,N′,N″,N″-tetramethylguanidinide) 3 shows shortened PN-bonds and widened PNC-angles, consistent with the partial double bond character of the PN-bond.     

Thermal behaviour of amorphous Li2ZrO3 prepared by sol-gel technique

The results of the investigations of thermal behaviour of Li₂ZrO₃, prepared in the amorphous state by means of sol-gel technique are demonstrated. The thermal treatment was carried out in air under constant heating rate of 5 deg·min^–1 and cooling rate of 2.5 deg·min^–1. The methods of DTA, TG, Emanation Thermal Analysis (ETA) and dilatometry were used, for characterization of the thermal behaviour in dynamic conditions. The X-ray diffraction patterns were used for characterization of the phase changes observed by TA Methods.

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Zusammenfassung Ergebnisse aus Untersuchungen des thermischen Verhaltens von Li₂ZrO₃, hergestellt mittels einer Sol-Gel-Technik im amorphen Zustand werden dargelegt. Die thermische Behandlung wurde in Luft bei einer konstanten Aufheizgeschwindigkeit von 5 Grad·min^–1 und einer Abkühlgeschwindigkeit von 2,5Grad·min^–1 durchgeführt. Zur Beschreibung des thermischen Verhaltens unter dynamischen Verhältnissen wurden DTA, TG, Emanationsthermoanalyse und Dilatometrie angewendet. Zur näheren Charakterisierung der bei TG beobachteten Phasenumwandlungen wurde Röntgendiffraktion verwendet.

     

HPTLC analysis of organotin compounds in preservative solutions and preservative-treated wood

A high-performance thin-layer chromatographic (HPTLC) method is described for the determination of tributyltin compounds (bis(tri-n-butyltin) oxide, TBTO, and tri-n-butyltin naphthenate, TBTN) and their degradation products (dibutyltin and monobutyltin compounds). The organotin compounds are extracted from wood with ethanol containing 0.5% (v/v) of hydrochloric acid and the separation of the defferent kinds of organotin compounds is achieved by thin-layer chromatography. The sample spots are measured using a scanning densitometer after decomposing the organotin compounds to inorganic tin by ultraviolet irradiation and visualization of the spots with pyrocatechol violet. Applications of the method to detection and quantification of organotin compounds in preservative solutions, in recently impregnated wood, and in wood samples from five-year-old window frames are described.     

应用反向传播神经网络预测化合物脑血分配系数

选用27种三维结构性质描述符对脑血分配系数预测建立神经网络模型.网络模型选用典型的适合函数逼近的两层结构神经网络对脑血分配系数(lgBB,BB为脑血浓度比)进行预测,计算中采用的模型具有一个双曲正切型激活函数的隐含层和一个线性激活函数的输出层.计算表明,使用小心选择的反向传播神经网络模型对化合物脑血分配系数具有较好的预测能力.     

To what extent can an uncertainty calculation be general?

 It is argued that results of uncertainty calculations in chemical analysis should be taken into consideration with some caution owing to their limited generality. The issue of the uncertainty in uncertainty estimation is discussed in two aspects. The first is due to the differences between procedure-oriented and result-oriented uncertainty assessments, and the second is due to the differences between the theoretical calculation of uncertainty and its quantication using the validation (experimental) data. It is shown that the uncertainty calculation for instrumental analytical methods using a regression calibration curve is result-oriented and meaningful only until the next calibration. A scheme for evaluation of the uncertainty in uncertainty calculation by statistical analysis of experimental data is given and illustrated with examples from the author's practice. Some recommendations for the design of corresponding experiments are formulated.     

GO-MOCE: Greedy Order Method of Conditional Expectations for Max Sat

In this paper we present and study a new algorithm for the Maximum Satisfiability (Max Sat) problem. The algorithm is based on the Method of Conditional Expectations (MOCE, also known as Johnson’s Algorithm) and applies a greedy variable ordering to MOCE. Thus, we name it Greedy Order MOCE (GO-MOCE). We also suggest a combination of GO-MOCE with CCLS, a state-of-the-art solver. We refer to this combined solver as GO-MOCE-CCLS.We conduct a comprehensive comparative evaluation of GO-MOCE versus MOCE on random instances and on public competition benchmark instances. We show that GO-MOCE reduces the number of unsatisfied clauses by tens of percents, while keeping the runtime almost the same. The worst case time complexity of GO-MOCE is linear. We also show that GO-MOCE-CCLS improves on CCLS consistently by up to about 80%.We study the asymptotic performance of GO-MOCE. To this end, we introduce three measures for evaluating the asymptotic performance of algorithms for Max Sat. We point out to further possible improvements of GO-MOCE, based on an empirical study of the main quantities managed by GO-MOCE during its execution.     

Chapter 11 Simulation studies of efficiency,returns to scale and misspecification with nonlinear functions in DEA

Using statistically designed experiments, 12,500 observations are generated from a 4-pieced Cobb-Douglas function exhibiting increasing and decreasing returns to scale in its different pieces. Performances of DEA and frontier regressions represented by COLS (Corrected Ordinary Least Squares) are compared at sample sizes ofn=50, 100, 150 and 200. Statistical consistency is exhibited, with performances improving as sample sizes increase. Both DEA and COLS generally give good results at all sample sizes. In evaluating efficiency, DEA generally shows superior performance, with BCC models being best (except at corner points), followed by the CCR model and then by COLS, with log-linear regressions performing better than their translog counterparts at almost all sample sizes. Because of the need to consider locally varying behavior, only the CCR and translog models are used for returns to scale, with CCR being the better performer. An additional set of 7,500 observations were generated under conditions that made it possible to compare efficiency evaluations in the presence of collinearity and with model misspecification in the form of added and omitted variables. Results were similar to the larger experiment: the BCC model is the best performer. However, COLS exhibited surprisingly good performances — which suggests that COLS may have previously unidentified robustness properties — while the CCR model is the poorest performer when one of the variables used to generate the observations is omitted.     

An Investigation on the Effect of Arsenic Poisoning on Humans,Agriculture, and Fisheries

The purpose of this investigation is to try and understand the degree of arsenic poisoning in the waste water from agricultural chemical factories which release effluents into the waterways in their vicinity. The method of determination is to use the water samples, soil, fish, clams, shell-fish, etc. found in the areas along the canals and aqueducts and those which lie upstream, midstream, and downstream and also the hair samples of people living in the contiguous areas, to check for the levels of arsenic in them by emission spectroscopy. From the analysis during a one year investigation, we find that the level of As in the water creatures of Chungkang Stream and Lu-Er-Men Stream is much higher than in the other water areas of Taiwan such as along beaches and the other rivers; the levels in the hair of the people who live nearby these water courses have a certain degree of correspondence with their eating habits and the quantity of food eaten; however, even those people who eat relatively little have almost 3% As, beyond the 2 mg/kg limit allowed for human beings. We are fully aware of the high level of food contamination on Taiwan, and this fact has been taken into consideration. The effect of As contamination in the soil on agricultural produce does not seem to have any apparent relationship. By the way, the influence of the monthly average rainfall on As contamination in the soil is not obvious.