checkGoldenRules: Check Chemical Formula against Fiehn Seven Golden Rules

In enviGCMS: GC/LC-MS Data Analysis for Environmental Science

Check Chemical Formula against Fiehn Seven Golden Rules

Description

Evaluates whether a candidate chemical formula satisfies heuristic chemical rules based on Senior's valence rules (Senior 1951), Hydrogen-to-Carbon (H/C) ratios, heteroatom ratios (N/C, O/C, P/C, S/C, Halogen/C), and Double Bond Equivalents (DBE) as described by Kind & Fiehn (2007).

Usage

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

Arguments

formula	Character string representing molecular formula (e.g. "C6H12O6").
z	Integer charge state (default: 0).
min_hc	Numeric minimum H/C ratio (default: 0.1).
max_hc	Numeric maximum H/C ratio (default: 6.0).
max_dbe	Numeric maximum DBE (default: 40.0).

Value

A list containing booleans indicating whether the formula passed Senior rules, H/C ratio, heteroatom ratios, DBE, nitrogen rule, and overall validity.

References

Kind, T., Fiehn, O. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinformatics 8, 105 (2007). \Sexpr[results=rd]{tools:::Rd_expr_doi("10.1186/1471-2105-8-105")}

Senior, J. K. Partitions and their connection with the problems of chemical structure. J. Chem. Phys. 19, 865-873 (1951).

Examples

checkGoldenRules("C6H12O6")
checkGoldenRules("C3H32N12O3") # chemically impossible formula

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