The set of toric minimal log discrepancies

We describe the set of minimal log discrepancies of toric log varieties, and study its accumulation points. This work is supported by a 21st Century COE Kyoto Mathematics Fellowship, and a JSPS Grant-in-Aid No 17740011.     

遥感傅里叶变换红外光谱的大气层析技术

遥感傅里叶变换红外光谱层析技术是一项新的气体分析技术，它可用于构造气体浓度峰图形，定量分析工业污染气体总释放量等方面，随着算法的不断优化，在重构气体在空间的分布方面，遥感傅里叶变换红外光谱层析技术正在不断成长。     

Kubische Berechnung der Retentionsindices ohne Kenntnis der Totzeit tm

Zusammenfassung In der vorliegenden Arbeit wird eine Methode zur Retentionsindex-Bestimmung beschrieben, die von einem kubischen Zusammenhang zwischen Bruttoretentionszeit-Differenzen der Referenzhomologen und der Kohlenstoffzahl ausgeht. Hieraus ergeben sich direkt die Nettoretentionszeiten. Der Fehler der Totzeitbestimmung entfällt bei dieser Methode. Mit den so gewonnenen Nettoretentionszeiten erhält man über einen kubischen Zusammenhang zwischen 1g t_s=f(C) die Retentionsindices. Extrapolationen und Interpolationen sind über 300 Retentionsindexeinheiten mit einem mittleren Fehler von ±0,02 Retentionsindexeinheiten möglich. Das Verfahren bietet sich für eine automatische Berechnung der I-Werte mittels on-line-Datenverarbeitung an.

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Cubic calculation of retention indices without determining the dead-time t_m

Summary The method for the calculation of retention indices described here is based on a third order relationship between the logarithm of differences of unadjusted retention times of homologues and the carbon number. From this adjusted retention times are directly calculated. A determination of the dead-time is not necessary thus avoiding the errors connected with this factor. A cubic equation for the logarithm of the adjusted retention time lg t_s as a function of carbon number C_n is used for the retention index calculation. Extrapolations and interpolations can be done over a range of 300 index units with an average deviation of ±0.02 i.u.. The method offers the possibility of an automated on-line calculation of retention indices by computer merely on the basis of unadjusted retention times.

     

An <Emphasis Type="BoldItalic">in silico</Emphasis> approach for screening flavonoids as P-glycoprotein inhibitors based on a Bayesian-regularized neural network

Summary P-glycoprotein (P-gp), an ATP-binding cassette (ABC) transporter, functions as a biological barrier by extruding cytotoxic agents out of cells, resulting in an obstacle in chemotherapeutic treatment of cancer. In order to aid in the development of potential P-gp inhibitors, we constructed a quantitative structure–activity relationship (QSAR) model of flavonoids as P-gp inhibitors based on Bayesian-regularized neural network (BRNN). A dataset of 57 flavonoids collected from a literature binding to the C-terminal nucleotide-binding domain of mouse P-gp was compiled. The predictive ability of the model was assessed using a test set that was independent of the training set, which showed a standard error of prediction of 0.146 ± 0.006 (data scaled from 0 to 1). Meanwhile, two other mathematical tools, back-propagation neural network (BPNN) and partial least squares (PLS) were also attempted to build QSAR models. The BRNN provided slightly better results for the test set compared to BPNN, but the difference was not significant according to F-statistic at p = 0.05. The PLS failed to build a reliable model in the present study. Our study indicates that the BRNN-based in silico model has good potential in facilitating the prediction of P-gp flavonoid inhibitors and might be applied in further drug design.     

Use of the Bell–Evans–Polanyi Principle to predict regioselectivity of nucleophilic aromatic photosubstitution reactions

Regioselectivity of nucleophilic aromatic photosubstitution has been shown experimentally to depend upon activation energies of the competing transition states. Computational means of determining relative activation energies were sought, therefore, in order to predict regioselectivity. Optimization of the three triplet transition states of 2-chloro-4-nitroanisole with hydroxide ion gave energies of insufficient accuracy to predict regioselectivity. Computed enthalpy changes from the first triplet transition state to the triplet σ-complexes correlated precisely with the experimental activation energies. This exemplifies the Bell–Evans–Polanyi Principle, and it provides an accurate means of assessing regioselectivity.     

用胶束液相色谱模拟生物膜预测药物的醇-水分配系数log P

通过比较药物在不同类型表面活性剂的胶束液相色谱中的容量因子与药物的醇-水分配系数(log P)的相关性, 发现药物在非离子型表面活性剂Brij35作为流动相的胶束液相色谱中的容量因子与其文献中报道的log P间有一定的相关性, 进一步考察了Brij35浓度对药物保留的影响, 并建立了药物在不同浓度的Brij35胶束液相色谱中的容量因子与文献中log P的相关关系, 该方法简单、快速, 将为药物的疏水性评价提供重要的参考价值.     

Weighted differentiation composition operator from logarithmic Bloch spaces to Bloch‐type spaces

In this paper, we give a new characterization for the boundedness of weighted differentiation composition operator from logarithmic Bloch spaces to Bloch‐type spaces and calculate its essential norm in terms of the n‐th power of induced analytic self‐map on the unit disk. From which a sufficient and necessary condition of compactness of this operator follows immediately.     

CT重构中射线硬化的校正研究

在工业CT(ComputedTomography)重构中,由于射束硬化使得重建图像中出现"杯状"伪影。为了消除这种影响,提出了一种校正方法。该方法基于Beer理论,根据多色射束和数据,首先拟合出等效单色射束和数据,然后进行卷积反投影重构。这种方法不仅较好地消除了射线硬化的影响,同时也使重构图像的信息损失不大。     

济阳坳陷陡坡带砂砾岩体储层测井识别及描述技术

陆相断陷湖盆陡坡带发育各种成围的砂砾岩扇体,其储集性能具有极强的非均质性,已成为高成熟勘探区重要的勘探目标,钻前对有利沉积相带的预测以及钻后对储集性能的分析,已成为提高勘探开发效益的关键．针对胜利油田济阳坳陷陡坡带发育的各种成围的砂砾岩扇体,综合应用测井相、多种测井咱应交会法、储层参数的测井定量解释、含油渗透层的测井判识等多种技术和方法,有效地对砂砾岩扇体的成围类型和储层岩性进行了判识,建立了孔隙度、渗透卑等储层参数解释的理论模型并进行了定量解释,划分了有效渗透层,取得了明显的勘探开发效果．这些新技术的综合运用为其他类似地区砂砾岩扇体的勘探与开发提供了技术支持．