磺酰脲类除草剂的三维药效团模型

磺酰脲类除草剂是七十年代末期[1，2]开发的一类超高效除草剂，杀草谱广，用量极低．它通过抑制植物体内乙酰乳酸合成酶（ALS，acetolactatesynthase）的活性[3]，破坏支链氨基酸缬氨酸、亮氨酸和异亮氨酸的合成，造成杂草的死亡．本文从三维角度出发，利用先进的三维分子设计软件APEX（ActivityPredictionExpertSystem）－3D[4]，建立破酸豚类除草剂药效团模型（biophoremodel），辅助设计、筛选活性化合物；再由药效团构造出模拟ALS酶活性位点（activesites）的空间结构，以该模拟结构为基点，以期设计出全新结构的ALS酶抑制剂的…     

Molecular entity vacancy model

A novel molecular entity vacancy model was proposed to describe thermodynamic properties in a multicomponent solution system using its binary interaction parameters only. A derivation of the model for its general expression has been shown in detail. Under some special conditions, this model may be reduced to Flory–Huggins equation, Wilson equation and non-random two liquids (NRTL) equation as well as molecular interaction volume model (MIVM), respectively, and can be verified by Gibbs–Duhem equation, and can express thermodynamic properties of partially miscible systems. The predicted activities are in good agreement with experimental data of some liquid alloys. The results show that the model is of better predictability and reliability because it has a certain physical basis.     

Prediction of the net retention volumes in gas chromatography using porous polymers coated with different stationary phases

Summary A new expression which permits the prediction of the net retention volumes in gas chromatography with column packings of coated porous polymers is reported. The porous polymers Chromosorb 101 and Chromosorb 102 were used as supports and squalane, Ethofat and Carbowax 20M as stationary phases at three different column temperatures of 80°C, 100°C and 150°C. Several organic compounds of various polarity were used as test compounds and the net retention volumes, V_Ntheor, have been calculated according to this new expression. The V_Ntheor values were compared with the experimental net retention volumes, V_Nexp, and it was found that the difference between these two values is dependent on the type of compound and column packing. Nevertheless, the elution order could be predicted in most cases.     

Limit of detection estimator for second-order bilinear calibration

A new approach is developed for estimating the limit of detection in second-order bilinear calibration with the generalized rank annihilation method (GRAM). The proposed estimator is based on recently derived expressions for prediction variance and bias. It follows the latest IUPAC recommendations in the sense that it concisely accounts for the probabilities of committing both types I and II errors, i.e. false positive and false negative declarations, respectively. The estimator has been extensively validated with simulated data, yielding promising results.     

Prediction of retention time of phenols in liquid chromatography

The chromatographic behavior of phenols in reversed-phase mode liquid chromatography differs from that of non-ionic compounds such as alkyl alcohols, alkylbenzenes, halogenated benzenes, polyaromatic hydrocarbons, and aromatic acids. Therefore, the retention times of 61 phenols were measured in a system of an octadecyl bonded silica gel and acetonitrile/water mixtures. The logarithm of the capacity ratio (log k') was found to be a linear function of the hydrophobicity (log P) in acidic acetonitrile/water mixtures. This result was applied to a different octadecyl bonded silica gel. Eight phenols were selected as standard compounds, and their log k' values were measured in 0.05 M phosphoric acid in 10 to 90% acetonitrile/water mixtures. An empirical polynomial relation was obtained between the concentration of acetonitrile and the slope of the log k' vs log P curve. Finally the capacity ratio of all phenols were calculated in given eluents by the equations derived from the measurements of standard compounds and the calculated log P values. The difference between predicted capacity ratios and measured ones was within 10%.     

Prediction of reverberation time using the residual minimization method

In many practical situations the assumption of sound field dispersion needed for the application of the Sabine’s theory is not fulfilled. In general, sound field is sufficiently dispersed if there are no large differences in the dimensions of the room, limiting partitions are not parallel, or the sound absorbing material is uniformly distributed. In practice, very few of these requirements are satisfied. As a result, a number of other formulas describing reverberation time have been created, for example Fitzroy’s or Neubauer’s formulas. However, these methods in many cases differ significantly from the actual measurements. The paper presents a method used to estimate reverberation time as well as its applicability potential involving laboratory models and auditorium rooms. The proposed method can be classified into a group of learning methods and involves the use of statistical methods which allow for approximation with the use of the least squares method.     

不同加载方式下路堤沉降性状与预测模型研究

从考虑土体流变的本构关系出发 ,证明了瞬时加载、线性或者近似线性加载和分级加载情况下路堤沉降的性状 ,提出了从数学上能满足各自变形特征的预测模型 ,工程实例分析表明了在不同条件下采用不同模型的合理性和实用性     

A new approach to the prediction of RP-HPLC retention times in gradient elution from isocratic data

Summary A general chromatographic model has been set up starting from a set of equations based on the concept of the velocity of a solute along the column. The composition of the mobile phase is taken into account solely as a numerical factor entering into suitable equations and totally independent of the chemical-properties of the constituents. A few isocratic experimental runs are necessary as input data, and subsequently a small amount of computational effort is sufficient to make predictions of retention times under gradient elution conditions for solutes of whatever chemical structure. The prediction errors are dependent on the steepness of the linear gradient chosen but are, in any case, acceptably low.     

Maximum likelihood prediction

The principle of maximum likelihood is applied to the joint prediction and estimation of a future random variable and an unknown parameter. We assume dependence between present and future, and the approach is non-Bayesian. Our principal application is to the prediction of higher order statistics from lower ones in Type II censored random samples. Some simple criteria for existence and uniqueness of the predictor are given for this situation and the methods are illustrated with several examples.