chemaxon.calculations.nmr.io

Class NMRExporter

java.lang.Object

chemaxon.calculations.nmr.io.NMRExporter

@PublicAPI
public class NMRExporter
extends java.lang.Object

Class for NMR spectrum export.

Since:

5.8

Author:

Csaba Fábri

Constructor Summary

Constructors

Constructor and Description
NMRExporter()

Method Summary

Modifier and Type	Method and Description
static double[][]	export(NMRSpectrum spectrum, double xMin, double xMax, double resolution) Returns the x-y point pairs of an NMR spectrum.
static java.lang.String	exportToJcampDX(NMRSpectrum spectrum) Exports the NMR spectrum into JCAMP-DX format.
static java.lang.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, java.lang.String propertyName) Returns a molecule with its NMR spectrum property.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

NMRExporter

public NMRExporter()

Method Detail

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 java.io.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:

java.io.IOException

exportToMol

public static Molecule exportToMol(NMRSpectrum spectrum,
                                   java.lang.String propertyName)
                            throws java.io.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:

java.io.IOException

exportToJcampDX

public static java.lang.String exportToJcampDX(NMRSpectrum spectrum)
                                        throws java.io.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:

java.io.IOException

exportToJcampDX

public static java.lang.String exportToJcampDX(NMRSpectrum spectrum,
                                               int numberOfPoints)
                                        throws java.io.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:

java.io.IOException