rcpp_score_isotopes: Calculate Isotopic Pattern Similarity Scores

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

Calculate Isotopic Pattern Similarity Scores

Description

Computes cosine similarity, weighted dot product, and log-likelihood between experimental peaks and theoretical isotopic distribution.

Usage

rcpp_score_isotopes(
  obs_mz,
  obs_int,
  theo_mz,
  theo_int,
  tolerance = 0.005,
  ppm = FALSE
)

Arguments

obs_mz	Numeric vector of observed m/z values.
obs_int	Numeric vector of observed peak intensities.
theo_mz	Numeric vector of theoretical isotopic m/z values.
theo_int	Numeric vector of theoretical isotopic abundances.
tolerance	Mass matching tolerance (default: 0.005 Da or 10 ppm).
ppm	Logical indicating if tolerance is in ppm (default: FALSE).

Value

A list containing cosine score, weighted cosine score, log-likelihood, and matching details.

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