Necessary and sufficient conditions for GMRES complete and partial stagnation

In this paper we give necessary and sufficient conditions for the complete or partial stagnation of the GMRES iterative method for solving real linear systems. Our results rely on a paper by Arioli, Pták and Strakoš (1998), characterizing the matrices having a prescribed convergence curve for the residual norms. We show that we have complete stagnation if and only if the matrix A is orthonormally similar to an upper or lower Hessenberg matrix having a particular first row or column or a particular last row or column. Partial stagnation is characterized by a particular pattern of the matrix Q in the QR factorization of the upper Hessenberg matrix generated by the Arnoldi process.     

Existence and separation of positive radial solutions for semilinear elliptic equations

We consider the semilinear elliptic equation Δu+K(|x|)u^p=0$\mathrm{\Delta }u+K(|x|)u^p=0$ in R^N${\mathbf{R}}^N$ for N>2$N>2$ and p>1$p>1$, and study separation phenomena of positive radial solutions. With respect to intersection and separation, we establish a classification of the solution structures, and investigate the structures of intersection, partial separation and separation. As a consequence, we obtain the existence of positive solutions with slow decay when the oscillation of the function r^−?K(r)$r^{-?}K(r)$ with ?>−2$?>-2$ around a positive constant is small near r=∞$r=\infty$ and p   is sufficiently large. Moreover, if the assumptions hold in the whole space, the equation has the structure of separation and possesses a singular solution as the upper limit of regular solutions. We also reveal that the equation changes its nature drastically across a critical exponent _pc$p_c$ which is determined by N   and the order of the behavior of K(r)$K(r)$ as r=|x|→0$r=|x|\to 0$ and ∞. In order to understand how subtle the structure is on K   at p=_pc$p=p_c$, we explain the criticality in a similar way as done by Ding and Ni (1985) [6] for the critical Sobolev exponent p=(N+2)/(N−2)$p=(N+2)/(N-2)$.     

On lattice sums and Wigner limits

Wigner limits are given formally as the difference between a lattice sum, associated to a positive definite quadratic form, and a corresponding multiple integral. To define these limits, which arose in work of Wigner on the energy of static electron lattices, in a mathematically rigorous way one commonly truncates the lattice sum and the corresponding integral and takes the limit along expanding hypercubes or other regular geometric shapes. We generalize the known mathematically rigorous two- and three-dimensional results regarding Wigner limits, as laid down in [3], to integer lattices of arbitrary dimension. In doing so, we also resolve a problem posed in [6, Chapter 7]. For the sake of clarity, we begin by considering the simpler case of cubic lattice sums first, before treating the case of arbitrary quadratic forms. We also consider limits taken along expanding hyperballs with respect to general norms, and connect with classical topics such as Gauss's circle problem. Appendix A is included to recall certain properties of Epstein zeta functions that are either used in the paper or serve to provide perspective.     

An algorithmic method for showing existence of nontrivial non-classical symmetries of partial differential equations without solving determining equations

In this paper, based on differential characteristic set theory and the associated algorithm (also called Wu?s method), an algorithmic method is presented to decide on the existence of a nontrivial non-classical symmetry of a given partial differential equation without solving the corresponding nonlinear determining system. The theory and algorithm give a partial answer for the open problem posed by P.A. Clarkson and E.L. Mansfield in [21] on non-classical symmetries of partial differential equations. As applications of our algorithm, non-classical symmetries and corresponding invariant solutions are found for several evolution equations.     

QSARs for identifying and prioritizing substances with persistence and bioconcentration potential

From the 8511 chemicals with 1998 production volumes reported to the U.S. Environmental Protection Agency (U.S. EPA), the TSCA Interagency Testing Committee's (ITC's) Degradation Effects Bioconcentration Information Testing Strategies (DEBITS) was used to identify 56 chemicals. The DEBITS Quantitative Structure-Activity Relationships (QSARs) and the U.S. EPA's PBT profiler QSARs were used to predict the persistence and bioconcentration factors of these 56 chemicals. Partial order ranking was used to prioritise the chemicals based on persistence and bioconcentration potential.     

Local classification: Locally weighted–partial least squares-discriminant analysis (LW–PLS-DA)

The possibility of devising a simple, flexible and accurate non-linear classification method, by extending the locally weighted partial least squares (LW–PLS) approach to the cases where the algorithm is used in a discriminant way (partial least squares discriminant analysis, PLS-DA), is presented. In particular, to assess which category an unknown sample belongs to, the proposed algorithm operates by identifying which training objects are most similar to the one to be predicted and building a PLS-DA model using these calibration samples only. Moreover, the influence of the selected training samples on the local model can be further modulated by adopting a not uniform distance-based weighting scheme which allows the farthest calibration objects to have less impact than the closest ones.     

Data-fusion for multiplatform characterization of an italian craft beer aimed at its authentication

Five different instrumental techniques: thermogravimetry, mid-infrared, near-infrared, ultra-violet and visible spectroscopies, have been used to characterize a high quality beer (Reale) from an Italian craft brewery (Birra del Borgo) and to differentiate it from other competing and lower quality products. Chemometric classification models were built on the separate blocks using soft independent modeling of class analogies (SIMCA) and partial least squares-discriminant analysis (PLS-DA) obtaining good predictive ability on an external test set (75% or higher depending on the technique). The use of data fusion strategies – in particular, the mid-level one – to integrate the data from the different platforms allowed the correct classification of all the training and validation samples.     

Sensitive and selective cocaine electrochemical detection using disposable sensors

This paper describes the voltammetric determination of cocaine in presence of three different interferences that could be found in street samples using disposable sensors. The electrochemical analysis of this alkaloid can be affected by the presence of codeine, paracetamol or caffeine, whose oxidation peaks may overlap and lead to false positives. This work describes two different solutions to this problem. On one hand, the modification of disposable carbon sensors with carbon nanotubes allows the voltammetric quantification of cocaine by using ordinary least squares regressions in the concentration range from 10 to 155 μmol L⁻¹, with a reproducibility of 5.6% (RSD, n = 7. On the other hand, partial least squares regressions are used for the resolution of the overlapped voltammetric signals when using screen-printed carbon electrodes without any modification. Both procedures have been successfully applied to the evaluation of the purity of cocaine street samples.     

A strategy that iteratively retains informative variables for selecting optimal variable subset in multivariate calibration

Nowadays, with a high dimensionality of dataset, it faces a great challenge in the creation of effective methods which can select an optimal variables subset. In this study, a strategy that considers the possible interaction effect among variables through random combinations was proposed, called iteratively retaining informative variables (IRIV). Moreover, the variables are classified into four categories as strongly informative, weakly informative, uninformative and interfering variables. On this basis, IRIV retains both the strongly and weakly informative variables in every iterative round until no uninformative and interfering variables exist. Three datasets were employed to investigate the performance of IRIV coupled with partial least squares (PLS). The results show that IRIV is a good alternative for variable selection strategy when compared with three outstanding and frequently used variable selection methods such as genetic algorithm-PLS, Monte Carlo uninformative variable elimination by PLS (MC-UVE-PLS) and competitive adaptive reweighted sampling (CARS). The MATLAB source code of IRIV can be freely downloaded for academy research at the website: http://code.google.com/p/multivariate-calibration/downloads/list.