rcpp_decompose_mass: Decompose Mass into Candidate Chemical Formulas using the...

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

Decompose Mass into Candidate Chemical Formulas using the HORIZON Algorithm

Description

Finds all combinations of elements matching a mass within given error bounds using the HORIZON (Heavy-first Ordered Recursive Inference with Zero-loop Optimal Navigation) algorithm.

Usage

rcpp_decompose_mass(
  mass,
  ppm = 2,
  mzabs = 1e-04,
  elements = NULL,
  minElements = "",
  maxElements = "",
  z = 0L,
  maxisotopes = 10L,
  golden_rules = TRUE,
  resolution = 0,
  fwhm = 0
)

Arguments

mass	Target mass or m/z value.
ppm	Tolerance in ppm (default: 2.0).
mzabs	Absolute mass deviation in Da (default: 0.0001).
elements	Allowed chemical elements (string or vector).
minElements	Lower bounds on elements (e.g. "C0H0", "C1").
maxElements	Upper bounds on elements (e.g. "C50H50").
z	Charge state (default: 0).
maxisotopes	Maximum number of isotopes to compute (default: 10).
golden_rules	Whether to apply Fiehn Seven Golden Rules (default: TRUE).
resolution	Mass resolution for isotope merging (default: 0).
fwhm	Full width at half maximum in Da for isotope peak merging (default: 0).

Value

A list compatible with Rdisop::decomposeMass.

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