calculateMass: Calculate exact mass

In rformassspectrometry/MetaboCoreUtils: Core Utils for Metabolomics Data

Calculate exact mass

Description

calculateMass calculates the exact mass from a formula. Isotopes are also supported. For isotopes, the isotope type needs to be specified as an element's prefix, e.g. "[13C]" for carbon 13 or "[2H]" for deuterium. A formula with 2 carbon 13 isotopes and 3 carbons would thus contain e.g. "[13C2]C3".

Usage

calculateMass(x)

Arguments

x	character representing chemical formula(s) or a list of numeric with element counts such as returned by countElements(). Isotopes and deuterated elements are supported (see examples below).

Value

numeric Resulting exact mass.

Author(s)

Michael Witting

Examples

calculateMass("C6H12O6")
calculateMass("NH3")
calculateMass(c("C6H12O6", "NH3"))

## Calculate masses for formulas containing isotope information.
calculateMass(c("C6H12O6", "[13C3]C3H12O6"))

## Calculate mass for a chemical with 5 deuterium.
calculateMass("C11[2H5]H7N2O2")

rformassspectrometry/MetaboCoreUtils documentation built on Oct. 2, 2024, 5:13 a.m.