goldenRulesScore: Molecular formula plausibility scores

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

Molecular formula plausibility scores

Description

Percentage scores for molecular formula plausibility based on Rules 2, 4, 5 and 6 of Kind et al 2007.

Usage

goldenRulesScore(golden_rules)

Arguments

golden_rules

a tibble containing golden rule heuristic checks results as from goldenRules()

Value

A tibble containing golden rules plausibility percentage scores.

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

c('H2O','C12H22O11') %>% 
  goldenRules() %>% 
  goldenRulesScore()

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