calculate_similarity: Calculate similarity between spectra

In taxonomicallyinformedannotation/tima-r: Taxonomically Informed Metabolite Annotation

Calculate similarity between spectra

Description

Efficiently calculates similarity scores between query and target spectra using either entropy or GNPS methods

Usage

calculate_similarity(
  method,
  query_spectrum,
  target_spectrum,
  query_precursor,
  target_precursor,
  dalton,
  ppm
)

Arguments

method	Method ("entropy" or "gnps")
query_spectrum	Query spectrum matrix
target_spectrum	Target spectrum matrix
query_precursor	Query precursor
target_precursor	Target precursor
dalton	Dalton tolerance
ppm	PPM tolerance

Value

Similarity score or NA_real_ if calculation fails

Examples

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taxonomicallyinformedannotation/tima-r documentation built on Feb. 28, 2025, 10:10 a.m.