GetIsotopePattern2: Calculates the isotope pattern of a molecule.

In pasturm/TofDaqR: R Interface to the TOFWERK TofDaq API

Calculates the isotope pattern of a molecule.

Description

GetIsotopePattern2 parses the molecular formula and returns the isotope pattern (mass and abundance).

Usage

GetIsotopePattern2(molecule, abundanceLimit)

Arguments

molecule	Molecule string.
abundanceLimit	Absolute abundance limit for the generated pattern.

Details

GetIsotopePattern2 is the same as GetIsotopePattern but uses an exact algorithm and is suitable only for small molecules. See also enviPat::isopattern() for an alternative function to calculate accurate isotope patterns.

Note that abundances are returned relative to the most abundant peak of the isotope pattern. The abundanceLimit, however, is an absolute abundance.

The formula parser for the molecule string understands the (case sensitive) element labels and round and curly brackets (square brackets are reserved for isotope specification). Numbers (multipliers) have to follow either directly the element symbol or a closing bracket. Specific isoptopes are specified in square brackets with the mass number before the element label (e.g. [2H], [14C] or [235U]). Charge indicators (+, -) have to be the last characters in the formula string, multiple charges require multiple charge symbols (e.g. doubly charged calcium is Ca++ and not Ca2+ which is the correct syntax for a singly charged calcium dimer).

Value

List with mass and abundace vectors. Abundances are normalized relative to the most abundant peak of the isotope pattern.

See Also

Other Chemistry functions: DecomposeMass2(), DecomposeMass(), GetIsotopePattern(), GetMoleculeMass()

Examples

GetIsotopePattern2("CO2", 1e-5)

pasturm/TofDaqR documentation built on July 20, 2024, 9:44 a.m.