Neural Networks in Chemistry

The capabilities of the human brain have always fascinated scientists and led them to investigate its inner workings. Over the past 50 years a number of models have been developed which have attempted to replicate the brain's various functions. At the same time the development of computers was taking a totally different direction. As a result, today's computer architectures, operating systems, and programming have very little in common with information processing as performed by the brain. Currently we are experiencing a reevaluation of the brain's abilities, and models of information processing in the brain have been translated into algorithms and made widely available. The basic building-block of these brain models (neural networks) is an information processing unit that is a model of a neuron. An artificial neuron of this kind performs only rather simple mathematical operations; its effectiveness is derived solely from the way in which large numbers of neurons may be connected to form a network. Just as the various neural models replicate different abilities of the brain, they can be used to solve different types of problem: the classification of objects, the modeling of functional relationships, the storage and retrieval of information, and the representation of large amounts of data. This potential suggests many possibilities for the processing of chemical data, and already applications cover a wide area: spectroscopic analysis, prediction of reactions, chemical process control, and the analysis of electrostatic potentials. All these are just a small sample of the great many possibilities.     

Proton NMR relaxation of adsorbed water in gelatin and collagen

The dependence of the water self-diffusion coefficients as well as of the proton spin-lattice and spin-spin relaxation rates on the concentration have been studied in the gelatin-water system and in hydrated native collagen. The bound and free water fractions and the corresponding spin-spin and spin-lattice relaxation rates have been determined within the multi-phase water proton exchange model. Various theoretical models for the water proton cross-relaxation to the biopolymer have been studied and the results compared with the observed Larmor frequency dependence of the water proton spin-lattice relaxation rate.     

Library search in analytical chemistry

The library search applied as a tool for the fast retrieval of chemical information is described in detail. The advantages, problems, and solutions for different types of data collections and banks (spectral collections, numeric data, textual data) associated with the use of the library search are outlined and discussed. The inclusion of the library search into a real information system is shown by example of the complex chemical information system KISIK, based on three different spectrometric methods and on structural information.

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Bibliothekssuche in der Analytischen Chemie

     

Regiospecific photohydroxyalkylation of pentafluoropyridine

Irradiation of 1-hydroxyalkane solutions of pentafluoropyridine in the presence of benzo-phenone resulted in regiospecific substitution at position 4, thus forming 2,3,5,6-tetrafluoro-4-(1-hydroxyalkyl)pyridine.     

Isotope effects in the temperature dependence of the pure quadrupole resonance spectra of Cl35 and Cl37 in trichloracetic acid

Elastic and thermoeleastic constants, abrasive hardness and indentation hardness were measured on AgClO₃, NaClO₃ and NaBrO₃. The differences in the elastic behaviour of AgClO₃ and NaClO₃ correspond to those of AgCl and NaCl. They agree with similar effects in isotypic crystal groups if main group elements are replaced by subgroup elements. The mechanical properties of these three crystals are in a close relationship to those of NaCl.     

Alpha-substituted organic peroxides: synthetic strategies for a biologically important class of gem-dihydroperoxide and perketal derivatives

In this paper we review the recent developments in the synthesis of alpha-substituted hydroperoxides. Alpha-substituted hydroperoxides are interesting compounds due to their chemistry and bioactivity and as intermediates for the synthesis of other peroxides, of which cyclic peroxides are of major importance. Although the emphasis of this report will be on the derivatives of gem-dihydroperoxides, perketals, as well as the less studied nitrogen and sulfur derivatives, will also be covered.