Selecting parameters and limits for equipment operational qualification

While operational qualification (OQ) is a well-established term within equipment qualification, users of equipment often become unsure when it comes to implementation. The biggest problem is how to select procedures and acceptance criteria. Should these be the vendor's specifications or should the users define their own limits, and, if so, how? Should all instruments of the same type have the same values or should these be optimized for each individual instrument? This article will provide an overall strategy and specific examples for HPLC on how to select procedures and acceptance limits that are based on efficient use of resources, on practicality and on the intended use of the equipment.     

Grid-free DFT implementation of local and gradient-corrected XC functionals

Following an approach to density functional theory calculations based on the matrix representation of operators, we implemented a scheme as an alternative to traditional grid-based methods. These techniques allow integrals over exchange-correlation operators to be evaluated through matrix manipulations. Both local and gradient-corrected functionals can be treated in a similar way. After deriving all the required expressions, selected examples with various functionals are given. Received: 7 March 1998 / Accepted: 21 May 1998 / Published on line: 6 August 1998     

Triangulations in CGAL

This paper presents the main algorithmic and design choices that have been made to implement triangulations in the computational geometry algorithms library .     

Experiments on the practical I/O efficiency of geometric algorithms: Distribution sweep versus plane sweep

We present an extensive experimental study comparing the performance of four algorithms for the following orthogonal segment intersection problem: given a set of horizontal and vertical line segments in the plane, report all intersecting horizontal-vertical pairs. The problem has important applications in VLSI layout and graphics, which are large-scale in nature. The algorithms under evaluation are our implementations of distribution sweep and three variations of plane sweep. Distribution sweep is specifically designed for the situations in which the problem is too large to be solved in internal memory, and theoretically has optimal I/O cost. Plane sweep is a well-known and powerful technique in computational geometry, and is optimal for this particular problem in terms of internal computation. The three variations of plane sweep differ by the sorting methods (external versus internal sorting) used in the preprocessing phase and the dynamic data structures (B-tree versus 2-3-4-tree) used in the sweeping phase. We generate the test data by three programs that use a random number generator while producing some interesting properties that are predicted by our theoretical analysis. The sizes of the test data range from 250 thousand segments to 2.5 million segments. The experiments provide detailed quantitative evaluation of the performance of the four algorithms, and the observed behavior of the algorithms is consistent with their theoretical properties. This is, to the best of our knowledge, the first experimental algorithmic study comparing the practical performance between external-memory algorithms and conventional algorithms with large-scale test data.     

Isotope dilution GC-MS routine method for the determination of butyltin compounds in water

A standard GC-MS instrument with electron impact ionisation has been used to develop a fast, simple and reliable method for the simultaneous determination of monobutyltin (MBT), dibutyltin (DBT) and tributyltin (TBT) in water samples. Isotope dilution analysis (IDA) is used for the determination of species, taking advantage of a commercially available spike solution containing a mixture of MBT, DBT and TBT enriched in ¹¹⁹Sn. Method detection limits for 100-mL samples were between 0.18 and 0.25 ng L⁻¹ for the three butyltin compounds with typical RSD between 2 and 4% at levels between 100 and 10 ng L⁻¹, respectively. Recovery of tin species in spiked samples (natural water, wastewater and seawater) was quantitative. The stability of butyltin compounds in collected seawater samples was also studied. The addition of a 1% (v/v) glacial acetic acid preserved tin species in the samples for at least 5 days at room temperature. The IDA method was finally implemented in a routine testing laboratory and it was subsequently accredited by the Spanish National Accreditation Body according to the requirements of UNE-EN ISO/IEC 17025.     

From h to p efficiently: Implementing finite and spectral/hp element methods to achieve optimal performance for low- and high-order discretisations

The spectral/hp element method can be considered as bridging the gap between the – traditionally low-order – finite element method on one side and spectral methods on the other side. Consequently, a major challenge which arises in implementing the spectral/hp element methods is to design algorithms that perform efficiently for both low- and high-order spectral/hp discretisations, as well as discretisations in the intermediate regime. In this paper, we explain how the judicious use of different implementation strategies can be employed to achieve high efficiency across a wide range of polynomial orders. Furthermore, based upon this efficient implementation, we analyse which spectral/hp discretisation (which specific combination of mesh-size h and polynomial order P) minimises the computational cost to solve an elliptic problem up to a predefined level of accuracy. We investigate this question for a set of both smooth and non-smooth problems.     

Interior point methods 25 years later

Interior point methods for optimization have been around for more than 25 years now. Their presence has shaken up the field of optimization. Interior point methods for linear and (convex) quadratic programming display several features which make them particularly attractive for very large scale optimization. Among the most impressive of them are their low-degree polynomial worst-case complexity and an unrivalled ability to deliver optimal solutions in an almost constant number of iterations which depends very little, if at all, on the problem dimension. Interior point methods are competitive when dealing with small problems of dimensions below one million constraints and variables and are beyond competition when applied to large problems of dimensions going into millions of constraints and variables.In this survey we will discuss several issues related to interior point methods including the proof of the worst-case complexity result, the reasons for their amazingly fast practical convergence and the features responsible for their ability to solve very large problems. The ever-growing sizes of optimization problems impose new requirements on optimization methods and software. In the final part of this paper we will therefore address a redesign of interior point methods to allow them to work in a matrix-free regime and to make them well-suited to solving even larger problems.     

Design and analysis of planar shape deformation

Shape deformation refers to the continuous change of one geometric object to another. We develop a software tool for planning, analyzing and visualizing deformations between two shapes in . The deformation is generated automatically without any user intervention or specification of feature correspondences. A unique property of the tool is the explicit availability of a two-dimensional shape space, which can be used for designing the deformation either automatically by following constraints and objectives or manually by drawing deformation paths.     

Realizing fair outcomes in minimum cost spanning tree problems through non-cooperative mechanisms

In the context of minimum cost spanning tree problems, we present a bargaining mechanism for connecting all agents to the source and dividing the cost among them. The basic idea is very simple: we ask each agent the part of the cost he is willing to pay for an arc to be constructed. We prove that there exists a unique payoff allocation associated with the subgame perfect Nash equilibria of this bargaining mechanism. Moreover, this payoff allocation coincides with the rule defined in Bergantiños and Vidal-Puga [Bergantiños, G., Vidal-Puga, J.J., 2007a. A fair rule in minimum cost spanning tree problems. Journal of Economic Theory 137, 326–352].