isotopes: Stable isotopes

In enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

Stable isotopes

Description

Dataframe with stable isotopes.

Usage

data(isotopes)

Format

A data frame with 302 observations on the following 4 variables.

element

Chemical element

isotope

Stable isotopes of an element

mass

Relative atomic mass

abundance

Isotopic composition of an element

ratioC

Maximum number of atoms of an element for one C-atom in a molecule, based on 99.99 % of case molecules.

Details

The ratioC-value stems from a database survey conducted by Kind&Fiehn (2007); to disable, set value to 0. The list serves as input into several package nontarget-functions. The first column of the data frame also contains names of specific isotopes used for labeled compounds.

Source

https://physics.nist.gov/cgi-bin/Compositions/stand_alone.pl

References

Kind, T. and Fiehn, O., 2007. Seven golden rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinformatics, 8:105.

Examples

data(isotopes)

enviPat documentation built on Oct. 21, 2022, 5:06 p.m.