rcpp_check_golden_rules: Check Formula against Fiehn Seven Golden Rules

View source: R/RcppExports.R

rcpp_check_golden_rulesR Documentation

Check Formula against Fiehn Seven Golden Rules

Description

Tests molecular formula against Senior's valences, H/C ratio, heteroatom ratios, and DBE.

Usage

rcpp_check_golden_rules(
  formula,
  z = 0L,
  min_hc = 0.1,
  max_hc = 6,
  max_dbe = 40
)

Arguments

formula

Character molecular formula string.

z

Charge state (default: 0).

min_hc

Minimum H/C ratio (default: 0.1).

max_hc

Maximum H/C ratio (default: 6.0).

max_dbe

Maximum DBE (default: 40.0).

Value

A list with rule pass/fail booleans and summary details.


enviGCMS documentation built on Oct. 10, 2026, 5:06 p.m.