MolecularWeight: Calculate the molecular weight of an organic molecule.

In OrgMassSpecR: Organic Mass Spectrometry

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).

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.

Value

The molecular weight of the molecule.

Author(s)

Nathan G. Dodder

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))

Example output

Loading required package: grid
[1] 28.053
[1] 1355.365

OrgMassSpecR documentation built on May 2, 2019, 6:48 p.m.