goldenRules: Golden rule tests for molecular formulas

In jasenfinch/mzAnnotation: Tools for Putative Annotation of Electrospray Ionisation High Resolution Mass Spectrometry Data

Golden rule tests for molecular formulas

Description

Heuristic tests for molecular formulas based on the Golden Rules 2, 4, 5 and 6 from Kind et al 2007.

Usage

goldenRules(MF)

Arguments

MF	a vector of molecular formulas

Value

A tibble containing golden rule heuristic check results. TRUE is returned where relevant the Golden Rule is satisfied and FALSE where not. NA is returned where the rule is not relevant for a molecular formula.

References

Kind, T. and Fiehn, O., 2007. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC bioinformatics, 8(1), pp.1-20.

Examples

goldenRules(c('H2O','C12H22O11'))

jasenfinch/mzAnnotation documentation built on Feb. 25, 2023, 1:27 a.m.