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Sökning: WFRF:(Trevorrow Paul)

  • Resultat 1-4 av 4
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1.
  • Antoni, Gunnar, et al. (författare)
  • Meet the advisors : An interview with Gunnar Antoni
  • 2021
  • Ingår i: Journal of labelled compounds & radiopharmaceuticals. - : John Wiley & Sons. - 0362-4803 .- 1099-1344. ; 64:14, s. 517-519
  • Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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3.
  • Kuhn, Stefan, et al. (författare)
  • NMReDATA : Tools and applications
  • 2021
  • Ingår i: Magnetic Resonance in Chemistry. - : John Wiley & Sons. - 0749-1581 .- 1097-458X. ; 59:8, s. 792-803
  • Tidskriftsartikel (refereegranskat)abstract
    • The nuclear magn etic resonance extracted data (NMReDATA) format has beenproposed as a way to store, exchange, and disseminate nuclear magneticresonance (NMR) data and physical and chemical metadata of chemical com-pounds. In this paper, we report on analytical workflows that take advantageof the uniform and standardized NMReDATA format. We also give access to arepository of sample data, which can serve for validating software packagesthat encode or decode files in NMReDATA format.
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4.
  • Pupier, Marion, et al. (författare)
  • NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
  • 2018
  • Ingår i: Magnetic Resonance in Chemistry. - : John Wiley & Sons. - 0749-1581 .- 1097-458X. ; 56:8, s. 703-715
  • Tidskriftsartikel (refereegranskat)abstract
    • 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 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 disseminating results of structural chemistry investigations, allowing automatic verification of published results, and for assisting the constitution of highly needed open-source structural databases.
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  • Resultat 1-4 av 4

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