The Radius of Metric Subregularity

There is a basic paradigm, called here the radius of well-posedness, which quantifies the "distance" from a given well-posed problem to the set of ill-posed problems of the same kind. In variational analysis, well-posedness is often understood as a regularity property, which is usually employed to measure the effect of perturbations and approximations of a problem on its solutions. In this paper we focus on evaluating the radius of the property of metric subregularity which, in contrast to its siblings, metric regularity, strong regularity and strong subregularity, exhibits a more complicated behavior under various perturbations. We consider three kinds of perturbations: by Lipschitz continuous functions, by semismooth functions, and by smooth functions, obtaining different expressions/bounds for the radius of subregularity, which involve generalized derivatives of set-valued mappings. We also obtain different expressions when using either Frobenius or Euclidean norm to measure the radius. As an application, we evaluate the radius of subregularity of a general constraint system. Examples illustrate the theoretical findings.Comment: 20 page

Teaching mechanics with individual exercise assignments and automated correction

Solving exercise problems by yourself is a vital part of developing a mechanical understanding. Yet, most mechanics lectures have more than 200 participants, so the workload for manually creating and correcting assignments limits the number of exercises. The resulting example pool is usually much smaller than the number of participants, making verifying whether students can solve problems themselves considerably harder. At the same time, unreflected copying of tasks already solved does not foster the understanding of the subject and leads to a false self-assessment. We address these issues by providing a scalable approach for creating, distributing, and correcting exercise assignments for problems related to statics, strength of materials, dynamics, and hydrostatics. The overall concept allows us to provide individual exercise assignments for each student. A quantitative survey among students of our recent statics lecture assesses the acceptance of our teaching tool. The feedback indicates a clear added value for the lecture, which fosters self-directed and reflective learning

Advances in structure elucidation of small molecules using mass spectrometry

The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules

CONVERGENT SEMIDEFINITE PROGRAMMING RELAXATIONS FOR GLOBAL BILEVEL POLYNOMIAL OPTIMIZATION PROBLEMS *

International audienceIn this paper, we consider a bilevel polynomial optimization problem where the objective and the constraint functions of both the upper-and the lower-level problems are polynomi-als. We present methods for finding its global minimizers and global minimum using a sequence of semidefinite programming (SDP) relaxations and provide convergence results for the methods. Our scheme for problems with a convex lower-level problem involves solving a transformed equivalent single-level problem by a sequence of SDP relaxations, whereas our approach for general problems involving a nonconvex polynomial lower-level problem solves a sequence of approximation problems via another sequence of SDP relaxations