@PublicAPI public class NMRExporter extends java.lang.Object
Constructor and Description |
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NMRExporter() |
Modifier and Type | Method and Description |
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static double[][] |
export(NMRSpectrum spectrum,
double xMin,
double xMax,
double resolution)
Returns the x-y point pairs of an NMR spectrum.
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static java.lang.String |
exportToJcampDX(NMRSpectrum spectrum)
Exports the NMR spectrum into JCAMP-DX format.
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static java.lang.String |
exportToJcampDX(NMRSpectrum spectrum,
int numberOfPoints)
Exports the NMR spectrum into JCAMP-DX format.
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static Molecule |
exportToMol(NMRSpectrum spectrum)
Returns a molecule with its NMR spectrum property.
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static Molecule |
exportToMol(NMRSpectrum spectrum,
java.lang.String propertyName)
Returns a molecule with its NMR spectrum property.
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public static double[][] export(NMRSpectrum spectrum, double xMin, double xMax, double resolution)
spectrum
- NMR spectrum to export.xMin
- Minimal x value.xMax
- Maximal x value.resolution
- Sampling resolution.public static Molecule exportToMol(NMRSpectrum spectrum) throws java.io.IOException
spectrum
- NMR spectrum to export.java.io.IOException
public static Molecule exportToMol(NMRSpectrum spectrum, java.lang.String propertyName) throws java.io.IOException
spectrum
- NMR spectrum to export.propertyName
- Name of the NMR property.java.io.IOException
public static java.lang.String exportToJcampDX(NMRSpectrum spectrum) throws java.io.IOException
spectrum
- NMR spectrum to export.java.io.IOException
public static java.lang.String exportToJcampDX(NMRSpectrum spectrum, int numberOfPoints) throws java.io.IOException
spectrum
- NMR spectrum to export.numberOfPoints
- Number of spectrum points.java.io.IOException