Decompose a Vector of Masses in Parallel using the HORIZON Algorithm

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.