Package chemaxon.calculations.nmr.io
Class NMRExporter
- java.lang.Object
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- chemaxon.calculations.nmr.io.NMRExporter
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@PublicAPI public class NMRExporter extends Object
Class for NMR spectrum export.- Since:
- 5.8
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Constructor Summary
Constructors Constructor Description NMRExporter()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double[][]
export(NMRSpectrum spectrum, double xMin, double xMax, double resolution)
Returns the x-y point pairs of an NMR spectrum.static String
exportToJcampDX(NMRSpectrum spectrum)
Exports the NMR spectrum into JCAMP-DX format.static String
exportToJcampDX(NMRSpectrum spectrum, int numberOfPoints)
Exports the NMR spectrum into JCAMP-DX format.static Molecule
exportToMol(NMRSpectrum spectrum)
Returns a molecule with its NMR spectrum property.static Molecule
exportToMol(NMRSpectrum spectrum, String propertyName)
Returns a molecule with its NMR spectrum property.
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Method Detail
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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.
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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
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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
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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
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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
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