Interface ElementalAnalysis

    • Method Summary

      All Methods Instance Methods Abstract Methods 
      Modifier and Type Method Description
      BigDecimal atomCount()
      Calculates the number of atoms in the molecule.
      BigDecimal atomCount​(int z)
      Calculates the number of atoms of a given element in the molecule (including its isotopes).
      BigDecimal atomCount​(int z, int m)
      Calculates the number of atoms of a given element in the molecule.
      Map<com.chemaxon.calculations.elemanal.formula.FormulaAtom,​BigDecimal> composition()
      Gets the elemental analysis, the relative percent composition of a pure chemical substance by element (w/w%).
      BigDecimal exactMass()
      Calculates the weight of the MS molecule ion using the mass of the most frequent natural isotope for element atoms.
      String formula()
      Calculates the molecular formula which is a string listing all atom types and their occurrence in the molecule.
      String formula​(Set<com.chemaxon.calculations.elemanal.FormulaGenerationRule> rules)
      Calculates the molecular formula which is a string listing all atom types and their occurrence in the molecule.
      Map<BigDecimal,​BigDecimal> isotopeDistribution()
      Calculates the isotopic distributions for the molecule.
      BigDecimal mass()
      Calculates the molecular weight of the molecule.
      BigDecimal nominalMass()
      Mass of the molecule calculated using the isotope mass of the most abundant constituent element isotope of each element rounded to the nearest integer value and multiplied by the number of atoms of each element.
    • Method Detail

      • atomCount

        BigDecimal atomCount()
        Calculates the number of atoms in the molecule.
        Returns:
        number of atoms
      • atomCount

        BigDecimal atomCount​(int z)
        Calculates the number of atoms of a given element in the molecule (including its isotopes).
        Parameters:
        z - atomic number of the atom (protons)
        Returns:
        number of the specified atoms
      • atomCount

        BigDecimal atomCount​(int z,
                             int m)
        Calculates the number of atoms of a given element in the molecule.
        Parameters:
        z - atomic number of the atom (protons)
        m - mass number of the atom (protons + neutrons)
        Returns:
        number of the specified atoms
      • mass

        BigDecimal mass()
        Calculates the molecular weight of the molecule.

        The result is rounded according to the decimals of the lowest precision atomic mass value.

        Returns:
        molecular weight of the molecule
      • exactMass

        BigDecimal exactMass()
        Calculates the weight of the MS molecule ion using the mass of the most frequent natural isotope for element atoms.
        Returns:
        weight of the molecule ion
      • nominalMass

        BigDecimal nominalMass()
        Mass of the molecule calculated using the isotope mass of the most abundant constituent element isotope of each element rounded to the nearest integer value and multiplied by the number of atoms of each element.
        Returns:
        nominal mass of the molecule
      • formula

        String formula()
        Calculates the molecular formula which is a string listing all atom types and their occurrence in the molecule.

        Note: Isotopes and charged elements are separated.

        Returns:
        formula representation of elements
      • formula

        String formula​(Set<com.chemaxon.calculations.elemanal.FormulaGenerationRule> rules)
        Calculates the molecular formula which is a string listing all atom types and their occurrence in the molecule.
        Returns:
        formula representation of elements
        See Also:
        FormulaGenerationRule
      • isotopeDistribution

        Map<BigDecimal,​BigDecimal> isotopeDistribution()
        Calculates the isotopic distributions for the molecule.

        Takes charge into account. The maximum of distribution is normalized to 1.

        Returns:
        the map of masses and distributions.
        Throws:
        ArithmeticException - if the molecule contains non-integer fragment multipliers, e.g. 2Na.1.5H2O
      • composition

        Map<com.chemaxon.calculations.elemanal.formula.FormulaAtom,​BigDecimal> composition()
        Gets the elemental analysis, the relative percent composition of a pure chemical substance by element (w/w%).
        Returns:
        molecular composition