io.github.msdk.isotopes.isotopepattern

Class IsotopePatternGeneratorAlgorithm

java.lang.Object

io.github.msdk.isotopes.isotopepattern.IsotopePatternGeneratorAlgorithm

public class IsotopePatternGeneratorAlgorithm
extends Object

Generates isotope patterns for chemical formulas

Constructor Summary

Constructors

Constructor and Description
IsotopePatternGeneratorAlgorithm()

Method Summary

Modifier and Type	Method and Description
static MsSpectrum	generateIsotopes(org.openscience.cdk.interfaces.IMolecularFormula cdkFormula, Integer charge, Double minAbundance, Float intensityScale, Double mzTolerance) generateIsotopes.
static MsSpectrum	generateIsotopes(String chemicalFormula, Double minAbundance, Float intensityScale, Double mzTolerance) generateIsotopes.

Methods inherited from class java.lang.Object

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

Constructor Detail

IsotopePatternGeneratorAlgorithm

public IsotopePatternGeneratorAlgorithm()

Method Detail

generateIsotopes

@Nonnull
public static MsSpectrum generateIsotopes(@Nonnull
                                                   String chemicalFormula,
                                                   @Nonnull
                                                   Double minAbundance,
                                                   @Nonnull
                                                   Float intensityScale,
                                                   @Nonnull
                                                   Double mzTolerance)

generateIsotopes.

Parameters:

chemicalFormula - a String object.

minAbundance - a Double object.

intensityScale - a Float object.

mzTolerance - a Double object.

Returns:

a MsSpectrum object.

generateIsotopes

@Nonnull
public static MsSpectrum generateIsotopes(@Nonnull
                                                   org.openscience.cdk.interfaces.IMolecularFormula cdkFormula,
                                                   @Nonnull
                                                   Integer charge,
                                                   @Nonnull
                                                   Double minAbundance,
                                                   @Nonnull
                                                   Float intensityScale,
                                                   @Nonnull
                                                   Double mzTolerance)

generateIsotopes.

Parameters:

cdkFormula - a IMolecularFormula object.

charge - a Integer object.

minAbundance - a Double object.

intensityScale - a Float object.

mzTolerance - a Double object.

Returns:

a MsSpectrum object.