Class NMRExporter

java.lang.Object
chemaxon.calculations.nmr.io.NMRExporter

@PublicApi public class NMRExporter extends Object
Class for NMR spectrum export.
Since:
5.8
  • Constructor Details

    • NMRExporter

      public NMRExporter()
  • Method Details

    • export

      public static double[][] export(NMRSpectrum spectrum, double xMin, double xMax, double resolution)
      Returns the x-y point pairs of an NMR spectrum. Only the nonzero parts are sampled.
      Parameters:
      spectrum - NMR spectrum to export.
      xMin - Minimal x value.
      xMax - Maximal x value.
      resolution - Sampling resolution.
      Returns:
      Spectrum x and y values. The two rows of the output array correspond to the x and y values, respectively.
    • exportToMol

      public static Molecule exportToMol(NMRSpectrum spectrum) throws IOException
      Returns a molecule with its NMR spectrum property. The default property name is 1H NMR or 13C NMR.
      Parameters:
      spectrum - NMR spectrum to export.
      Returns:
      Molecule with NMR spectrum property.
      Throws:
      IOException
    • exportToMol

      public static Molecule exportToMol(NMRSpectrum spectrum, String propertyName) throws IOException
      Returns a molecule with its NMR spectrum property.
      Parameters:
      spectrum - NMR spectrum to export.
      propertyName - Name of the NMR property.
      Returns:
      Molecule with NMR spectrum property.
      Throws:
      IOException
    • exportToJcampDX

      public static String exportToJcampDX(NMRSpectrum spectrum) throws IOException
      Exports the NMR spectrum into JCAMP-DX format. The default number of spectrum points is 8192.
      Parameters:
      spectrum - NMR spectrum to export.
      Returns:
      String representation of the spectrum in JCAMP-DX format.
      Throws:
      IOException
    • exportToJcampDX

      public static String exportToJcampDX(NMRSpectrum spectrum, int numberOfPoints) throws IOException
      Exports the NMR spectrum into JCAMP-DX format.
      Parameters:
      spectrum - NMR spectrum to export.
      numberOfPoints - Number of spectrum points.
      Returns:
      String representation of the spectrum in JCAMP-DX format.
      Throws:
      IOException