OrgMassSpecR (version 0.4-3)

MolecularWeight: Calculate the molecular weight of an organic molecule.

Description

Given an elemental formula and the average relative atomic masses of the elements, determine the molecular weight.

Usage

MolecularWeight(formula = list(), amu = list())

Arguments

formula

a list describing the elemental formula. The allowed elements are C, H, N, O, S, P, Br, Cl, F, Si, Sn, and a user defined "x". See Examples.

amu

a list specifing user defined standard atomic masses of the elements (in atomic mass units).

Value

• The molecular weight of the molecule.

Details

The user defined x in the argument lists can be used to define an additional element, such as a metal. See example.

This function will accept values that do not correspond to known physical reality, such as a fractional number of elements or the wrong standard atomic mass for an element.

References

The relative atomic masses of the elements are from the NIST Physical Reference Data Website http://physics.nist.gov/PhysRefData/Compositions/.

See Also

MonoisotopicMass

Examples

MolecularWeight(formula = list(C=2, H=4))

## molecular weight of cyanocobalamin (C63H88CoN14O14P)
MolecularWeight(formula = list(C=63, H=88, N=14, O=14, P=1, x=1),
                amu = list(x = 58.933200))