rcpp_decompose_masses: Decompose a Vector of Masses in Parallel using the HORIZON...

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

Decompose a Vector of Masses in Parallel using the HORIZON Algorithm

Description

Vectorized, multi-threaded chemical formula decomposition across thousands of masses using the HORIZON (Heavy-first Ordered Recursive Inference with Zero-loop Optimal Navigation) algorithm.

Usage

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

Arguments

masses	Numeric vector of target masses.
ppm	Tolerance in ppm (default: 2.0).
mzabs	Absolute mass deviation in Da (default: 0.0001).
elements	Allowed chemical elements.
minElements	Lower bounds on elements.
maxElements	Upper bounds on elements.
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).
nthreads	Number of OpenMP threads to use (default: 1).

Value

A list of decomposition results corresponding to each input mass.

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