近红外光谱分析技术

介绍了近红外光谱分析技术的工作原理,阐述了其数学模型的建立及分析过程,总结了现有常用的化学计量学方法及各自的优点,最后简单的概括了近红外光谱分析技术的应用,尤其是在制药方面的应用.     

Characterization of a Pd-Fe bimetallic model catalyst

Small bimetallic Pd-Fe particles supported on a well ordered alumina film grown on NiAl (1 1 0) were studied focusing on the geometric, electronic, adsorption, as well as magnetic properties. The morphology, growth mode and surface composition were investigated by combining scanning tunneling microscopy (STM), temperature-programmed desorption (TPD) and infrared spectroscopy (IRAS) using CO as a probe molecule. Information on the electronic properties of the bimetallic systems was obtained by means of X-ray photoelectron spectroscopy (XPS). These measurements were amended by in situ ferromagnetic resonance spectroscopy to address the magnetic properties of the bimetallic particles. The subsequent deposition of the metals at 300 K varying the order of metal deposition resulted in two distinct bimetallic systems. Pd deposited on existing Fe particles forms a shell, however, FMR and XPS suggest that intermixing of Pd and Fe occurs to some extent. For the reverse order, a larger amount of Fe is required to coat Pd particles, due to the strong tendency of Pd to segregate to the surface of the particles.     

Arbitrage valuation and bounds for sinking-fund bonds with multiple sinking-fund dates

The paper tackles the problem of pricing, under interest-rate risk, a default-free sinking-fund bond which allows its issuer to recurrently retire part of the issue by (a) a lottery call at par, or (b) an open market repurchase. By directly modelling zero-coupon bonds as diffusions driven by a single-dimensional Brownian motion, a pricing formula is supplied for the sinking-fund bond based on a backward induction procedure which exploits, at each step, the martingale approach to the valuation of contingent-claims. With more than one sinking-fund date, however, the pricing formula is not in closed form, not even for simple parametrizations of the process for zerocoupon bonds, so that a numerical approach is needed. Since the computational complexity increases exponentially with the number of sinking-fund dates, arbitrage-based lower and upper bounds are provided for the sinking-fund bond price. The computation of these bounds is almost effortless when zero-coupon bonds are as described by Cox, Ingersoll and Ross. Numerical comparisons between the price of the sinking-fund bond obtained via Monte Carlo simulation and these lower and upper bounds are illustrated for different choices of parameters.     

The Design and Analysis of Benchmark Experiments

The assessment of the performance of learners by means of benchmark experiments is an established exercise. In practice, benchmark studies are a tool to compare the performance of several competing algorithms for a certain learning problem. Cross-validation or resampling techniques are commonly used to derive point estimates of the performances which are compared to identify algorithms with good properties. For several benchmarking problems, test procedures taking the variability of those point estimates into account have been suggested. Most of the recently proposed inference procedures are based on special variance estimators for the cross-validated performance. We introduce a theoretical framework for inference problems in benchmark experiments and show that standard statistical test procedures can be used to test for differences in the performances. The theory is based on well-defined distributions of performance measures which can be compared with established tests. To demonstrate the usefulness in practice, the theoretical results are applied to regression and classification benchmark studies based on artificial and real world data.     

Flexible software reliability growth model with testing effort dependent learning process

A lot of importance has been attached to the testing phase of the Software Development Life Cycle (SDLC). It is during this phase it is checked whether the software product meets user requirements or not. Any discrepancies that are identified are removed. But testing needs to be monitored to increase its effectiveness. Software Reliability Growth Models (SRGMs) that specify mathematical relationships between the failure phenomenon and time have proved useful. SRGMs that include factors that affect failure process are more realistic and useful. Software fault detection and removal during the testing phase of SDLC depend on how testing resources (test cases, manpower and time) are used and also on previously identified faults. With this motivation a Non-Homogeneous Poisson Process (NHPP) based SRGM is proposed in this paper which is flexible enough to describe various software failure/reliability curves. Both testing efforts and time dependent fault detection rate (FDR) are considered for software reliability modeling. The time lag between fault identification and removal has also been depicted. The applicability of our model is shown by validating it on software failure data sets obtained from different real software development projects. The comparisons with established models in terms of goodness of fit, the Akaike Information Criterion (AIC), Mean of Squared Errors (MSE), etc. have been presented.     

Hydrogenase enzymes: Recent structural studies and active site models

Recent developments in active site structure determination of the three types of hydrogenase enzymes are described. Aspects of recent studies using model complexes relevant to the structure and function of the enzymes are reviewed.     

Nucleation of CO2-hydrate in a porous medium

Experiments designed to crystallize gas hydrate from dissolved CO₂ in natural porous media are used to study nucleation under varying thermodynamic conditions. We recover quantitative information from these experiments using a stochastic model for the nucleation process. Estimates of the model parameters are used to determine the average time for nucleation as a function of temperature and composition.     

Shear banding in reaction-diffusion models

Shear banding occurs in the flow of complex fluids: various types of shear thinning and shear thickening micelle solutions and liquid crystals. In order to cope with the strongly inhomogeneous interface between the bands, constitutive models used in standard rheology must be supplemented by non-local terms. This leads rather generally to non-linear partial differential equations of the reaction-diffusion type. We use this formalism in order to explain some observed experimental features and as a guide for future research in this field. Received: 17 May 1999/Accepted: 3 August 1999     

Selecting hidden Markov model state number with cross-validated likelihood

The problem of estimating the number of hidden states in a hidden Markov model is considered. Emphasis is placed on cross-validated likelihood criteria. Using cross-validation to assess the number of hidden states allows to circumvent the well-documented technical difficulties of the order identification problem in mixture models. Moreover, in a predictive perspective, it does not require that the sampling distribution belongs to one of the models in competition. However, computing cross-validated likelihood for hidden Markov models for which only one training sample is available, involves difficulties since the data are not independent. Two approaches are proposed to compute cross-validated likelihood for a hidden Markov model. The first one consists of using a deterministic half-sampling procedure, and the second one consists of an adaptation of the EM algorithm for hidden Markov models, to take into account randomly missing values induced by cross-validation. Numerical experiments on both simulated and real data sets compare different versions of cross-validated likelihood criterion and penalised likelihood criteria, including BIC and a penalised marginal likelihood criterion. Those numerical experiments highlight a promising behaviour of the deterministic half-sampling criterion.     

非合作n人投标报价服从N(μ,σ~2)分布时局中人投标报价策略的研究

推导了矩阵对策模型 ,对非合作 n人投标报价的分布进行 x2 检验。当非合作 n人投标报价服从N (μ,σ2 )分布时 ,根据参数区间公式 ,估计非合作 n人有效报价平均数的范围 ,局中人 最佳报价可根据矩阵对策模型来确定。该方法确定的报价与最佳标底的误差能控制在较小的范围内 ,适用于招标中合成标底的评标办法 ,对确定报价具有一定的实用价值。