Validation of a computer-program for the interpretation of infrared spectra

The capability of a modern interpretation system for IR spectra has been tested, in which the process of structural assignment is modelled by methods of fuzzy logic. Figures of merit were generated for different interpretation algorithms. These figures of merit permit the validation as well as a comparison of independent interpretation systems. The influence of the sample preparation practice onto the information content of the resulting spectrum has been evaluated as well. Automatically generated band tables show only restricted reliability. Received: 13 February 1997 / Revised: 1 April 1997 / Accepted: 3 April 1997     

Fluorination of diamond — C4F9I and CF3I photochemistry on diamond (100)

The radiation-induced decomposition of C₄F₉I and CF₃I overlayers at 119 K on diamond (100) surfaces has been shown to be an efficient route to fluorination of the diamond surface. X-ray photoelectron spectroscopy has been used for photoactivation as well as for studying the photodecomposition of the fluoroalkyl iodide molecules, the attachment of the photofragments to the diamond surface, and the thermal decomposition of the fluoroalkyl ligands. Measured chemical shifts agree well with ab initio calculations of both C 1s and F 1s binding energies. It is found that chemisorbed CF₃ groups on diamond (100) decompose by 300 K whereas C₄F₉ groups decompose over the range 300 to 700 K and this reactivity difference is rationalized on steric grounds. Both of these thermal decomposition processes produce surface C---F bonds on the diamond. The surface C---F species thermally decompose over a wide temperature range extending up to 1500 K. Hydrogen passivation of the diamond surface is ineffective in preventing free radical attack from the photodissociated products of the fluoroalkyl iodides; I atoms produced photolytically abstract H from surface C---H bonds to yield hydrogen iodide at 119 K allowing diamond fluorination. The attachment of chemisorbed F species to the diamond (100) surface causes band bending as the surface states are occupied as a result of chemisorption. This results in a shift to higher binding energy of the diamond-related C 1s levels present in the surface and subsurface regions which are sampled by XPS on the diamond. The use of photoactivation of fluoroalkyl iodides for the fluorination of diamond surfaces provides a convenient route compared to other methods involving the action of atomic F, molecular F₂, XeF₂ and F-containing plasmas.     

Regularity of multiwavelets

The motivation for this paper is an interesting observation made by Plonka concerning the factorization of the matrix symbol associated with the refinement equation for B-splines with equally spaced multiple knots at integers and subsequent developments which relate this factorization to regularity of refinable vector fields over the real line. Our intention is to contribute to this train of ideas which is partially driven by the importance of refinable vector fields in the construction of multiwavelets. The use of subdivision methods will allow us to consider the problem almost entirely in the spatial domain and leads to exact characterizations of differentiability and Hölder regularity in arbitrary L _p spaces. We first study the close relationship between vector subdivision schemes and a generalized notion of scalar subdivision schemes based on bi-infinite matrices with certain periodicity properties. For the latter type of subdivision scheme we will derive criteria for convergence and Hölder regularity of the limit function, which mainly depend on the spectral radius of a bi-infinite matrix induced by the subdivision operator, and we will show that differentiability of the limit functions can be characterized by factorization properties of the subdivision operator. By switching back to vector subdivision we will transfer these results to refinable vectors fields and obtain characterizations of regularity by factorization and spectral radius properties of the symbol associated to the refinable vector field. Finally, we point out how multiwavelets can be generated from orthonormal refinable bi-infinite vector fields.     

Semi-parametric estimation of covariate effects using the positive stable frailty model

Many biological and medical studies have as a response of interest the time to occurrence of some event, such as the occurrence of a particular symptom or disease, remission, relapse, death due to some specific disease, or simply death. In this paper we study the problem of assessing the effect of potential risk factors on the outcome event of interest through a parametric or semi-parametric frailty model where the lifetimes have a reason to be considered dependent. This dependence may arise because of multiple endpoints within the same individual or because, when studying a single endpoint, there are natural groupings between study subjects. The objective of this paper is to extend both parametric and semi-parametric approaches to regression analysis in which the lifetimes of individuals in a group are effected by the same random frailty which follows a positive stable distribution. Some comparisons of the properties of this frailty distribution with other frailty distributions are made and an example which assesses the effect of a treatment in a litter-matched tumorigenesis study is presented.     

Large N phase transition in the heat kernel on the U (N) group

The large N phase transition point is investigated in the heat kernel on the U(N) group with respect to arbitrary boundary conditions. A simple functional relation is found relating the density of eigenvalues of the boundary field to the saddle point shape of the typical Young tableaux in the large N limit of the character expansion of the heat kernel. Both strong coupling and weak coupling phases are investigated for some particular cases of the boundary holonomy.     

Detailed nuclear structure studies far from stability

State-of-the-art spectroscopy of nuclei far from stability has achieved an extraordinary level of sophistication and detail in the last ten years. In principle, if a state can be populated, it can be characterized by its energy, spin, parity, and major decay paths. Sometimes its lifetime can be measured. In practice, one is confronted with enormous complexity. To convert raw spectroscopic data into nuclear structure data involves a complex process of disentangling gamma rays and conversion electrons into decay schemes. Specifically, coincidence techniques, especially coincidence intensities, play a crucial role in this process. Recent examples and methods from work done at UNISOR are presented.