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1.
Mathieu Boiret Anna de Juan Nathalie Gorretta Yves-Michel Ginot Jean-Michel Roger 《Analytica chimica acta》2015
Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used. 相似文献
2.
Natalia L. Calvo Sebastian O. SimonettiRubén M. Maggio Teodoro S. Kaufman 《Analytica chimica acta》2015
Exposure of cimetidine (CIM) to dry heat (160–180 °C) afforded, upon cooling, a glassy solid containing new and hitherto unknown products. The kinetics of this process was studied by a second order chemometrics-assisted multi-spectroscopic approach. Proton and carbon-13 nuclear magnetic resonance (NMR), as well as ultraviolet and infrared spectroscopic data were jointly used, whereas multivariate curve resolution with alternating least squares (MCR-ALS) was employed as the chemometrics method to extract process information. It was established that drug degradation follows a first order kinetics. 相似文献
3.
The diffusion of the anti-microbial chlorhexidine digluconate (CHG) has been studied in C. albicans biofilms by time-of-flight secondary-ion mass spectrometry (TOF-SIMS). C. albicans has been shown to become resistant to common anti-microbial agents, including CHG, when growing as a biofilm. Mass transport resistance within biofilms has commonly been suggested as a resistance mechanism, but measurement of transport for most anti-microbial agents in biofilms has proven extremely difficult because of the heterogeneity of the biofilms and the difficulty in detecting these agents within an intact biofilm. In this study, TOF-SIMS has been used to study the transport of CHG and glucose in a frozen hydrated biofilm. The TOF-SIMS images reveal a progression of CHG from the top of the biofilm to its base with time. Images suggest that there are channels within the biofilm and show preferential binding of CHG to cellular components of the biofilm. Additionally, both living and dead cells can be identified in the TOF-SIMS images by the sequestration of K+ and the presence of cell markers. This study demonstrates that TOF-SIMS has the unique potential to simultaneously observe the presence of an antimicrobial agent, concentration of nutrients, and the viability of the cell population. 相似文献
4.
The current state of using expert system (ES) techniques for statistics is expounded through the difficulties of defining the notion of statistical expert system (SES) and through several well-known examples. The main characteristics of statistical expertise, and particularly the important concept of strategy are emphasized. The current state of SESs is seen in the context of the global trend of the evolution of ES, i.e. within the growth of second generation expert system (SGESs). The knowledge base of these ESs represent an attempt to represent not only experts' knowledge but also the way experts acquire their expertise, thanks to the existence of an underlying model. We show through many examples how far SESs are and/or will be able to be SGESs. 相似文献
5.
6.
Canonical correlation analysis based on information theory 总被引:2,自引:0,他引:2
In this article, we propose a new canonical correlation method based on information theory. This method examines potential nonlinear relationships between p×1 vector Y-set and q×1 vector X-set. It finds canonical coefficient vectors a and b by maximizing a more general measure, the mutual information, between aTX and bTY. We use a permutation test to determine the pairs of the new canonical correlation variates, which requires no specific distributions for X and Y as long as one can estimate the densities of aTX and bTY nonparametrically. Examples illustrating the new method are presented. 相似文献
7.
We consider the estimation of multivariate regression functions r(x1,…,xd) and their partial derivatives up to a total order p1 using high-order local polynomial fitting. The processes {Yi,Xi} are assumed to be (jointly) associated. Joint asymptotic normality is established for the estimates of the regression function r and all its partial derivatives up to the total order p. Expressions for the bias and variance/covariance matrix (of the asymptotic distribution) are given. 相似文献
8.
The paper is devoted to statistical nonparametric estimation of multivariate distribution density. The influence of data pre-clustering
on the estimation accuracy of multimodal density is analyzed by means of the Monte Carlo method. It is shown that the soft
clustering is more advantageous than the hard one. While a moderate increase in the number of clusters also increases the
calculation time, it considerably reduces the estimation error. 相似文献
9.
For the purpose of testing the spherical uniformity based on i.i.d. directional data (unit vectors) zi, i=1,…,n, Anderson and Stephens (Biometrika 59 (1972) 613–621) proposed testing procedures based on the statistics Smax=maxu S(u) and Smin=minu S(u), where u is a unit vector and nS(u) is the sum of squares of u′zi's. In this paper, we also consider another test statistic Srange=Smax−Smin. We provide formulas for the P-values of Smax, Smin, Srange by approximating tail probabilities of the limiting null distributions by means of the tube method, an integral-geometric approach for evaluating tail probability of the maximum of a Gaussian random field. Monte Carlo simulations for examining the accuracy of the approximation and for the power comparison of the statistics are given. 相似文献
10.
Véronique Cariou 《Computational Statistics》2006,21(2):325-341
Summary Several data can be presented as interval curves where intervals reflect a within variability. In particular, this representation
is well adapted for load profiles, which depict the electricity consumption of a class of customers. Electricity load profiling
consists in assigning a daily load curve to a customer based on their characteristics such as energy requirement. Within the
load profiling scope, this paper investigates the extension of multivariate regression trees to the case of interval dependent
(or response) variables. The tree method aims at setting up simultaneously load profiles and their assignment rules based
on independent variables. The extension of multivariate regression trees to interval responses is detailed and a global approach
is defined. It consists in a first stage of a dimension reduction of the interval response variables. Thereafter, the extension
of the tree method is applied to the first principal interval components. Outputs are the classes of the interval curves where
each class is characterized both by an interval load profile (e.g. the class prototype) and an assignment rule based on the
independent variables. 相似文献