Pavel Kessler - Academia.edu (original) (raw)
Address: Karlsruhe, Baden-Württemberg Region, Germany
less
Uploads
Papers by Pavel Kessler
Magnetic Resonance in Chemistry
This paper introduces CMC‐se—a program for computer‐assisted structure elucidation. In the experi... more This paper introduces CMC‐se—a program for computer‐assisted structure elucidation. In the experimental part, the combination of modern analytical methods (LC‐SPE‐NMR/MS) and structure elucidation software is used for the identification of tentative markers in red wines.
Magnetic resonance in chemistry : MRC, Jan 14, 2018
Even though NMR has found countless applications in the field of small molecule characterization,... more Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file format available for the NMR data relevant to structure characterization of small molecules. A new format is therefore introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. These NMR parameters, which we shall call NMReDATA (for nuclear magnetic resonance extracted data), include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times and diffusion rates. The file format is an extension of the existing SDF (Structure Data Format), which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for di...
Materials Science and Engineering, 1985
A method of thickness extinction contours and a method based on dislocation density measurements ... more A method of thickness extinction contours and a method based on dislocation density measurements are compared as techniques for measuring the thickness of a wedge-shaped thin foil. It was shown that both methods can give identical results. A systematic error can be made by applying the extinction contour method to a foil with a blunted edge. The dislocation density method can be applied over a wide range of thicknesses.
Materials Science and Engineering, 1986
The NMReDATA format has been proposed as a way to store, exchange, and to disseminate NMR data an... more The NMReDATA format has been proposed as a way to store, exchange, and to disseminate NMR data and physical and chemical metadata of chemical compounds. In this paper we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.
Magnetic Resonance in Chemistry
Magnetic Resonance in Chemistry
This paper introduces CMC‐se—a program for computer‐assisted structure elucidation. In the experi... more This paper introduces CMC‐se—a program for computer‐assisted structure elucidation. In the experimental part, the combination of modern analytical methods (LC‐SPE‐NMR/MS) and structure elucidation software is used for the identification of tentative markers in red wines.
Magnetic resonance in chemistry : MRC, Jan 14, 2018
Even though NMR has found countless applications in the field of small molecule characterization,... more Even though NMR has found countless applications in the field of small molecule characterization, there is no standard file format available for the NMR data relevant to structure characterization of small molecules. A new format is therefore introduced to associate the NMR parameters extracted from 1D and 2D spectra of organic compounds to the proposed chemical structure. These NMR parameters, which we shall call NMReDATA (for nuclear magnetic resonance extracted data), include chemical shift values, signal integrals, intensities, multiplicities, scalar coupling constants, lists of 2D correlations, relaxation times and diffusion rates. The file format is an extension of the existing SDF (Structure Data Format), which is compatible with the commonly used MOL format. The association of an NMReDATA file with the raw and spectral data from which it originates constitutes an NMR record. This format is easily readable by humans and computers and provides a simple and efficient way for di...
Materials Science and Engineering, 1985
A method of thickness extinction contours and a method based on dislocation density measurements ... more A method of thickness extinction contours and a method based on dislocation density measurements are compared as techniques for measuring the thickness of a wedge-shaped thin foil. It was shown that both methods can give identical results. A systematic error can be made by applying the extinction contour method to a foil with a blunted edge. The dislocation density method can be applied over a wide range of thicknesses.
Materials Science and Engineering, 1986
The NMReDATA format has been proposed as a way to store, exchange, and to disseminate NMR data an... more The NMReDATA format has been proposed as a way to store, exchange, and to disseminate NMR data and physical and chemical metadata of chemical compounds. In this paper we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.
Magnetic Resonance in Chemistry