Takes a mass range, methodology, and mass spectrum, and returns all spectra that match the mass and methodology, with entropy similarities between the database spectra and the user-supplied one. — chemi_amos_mass_spectrum

Usage

chemi_amos_mass_spectrum_similarity(
  lower_mass_limit = NULL,
  methodology = NULL,
  spectrum = NULL,
  type = NULL,
  upper_mass_limit = NULL,
  window = NULL
)

Arguments

lower_mass_limit: Lower limit of the mass range to search for.
methodology: Analytical methodology to search for. Values aside from "GC/MS" and "LC/MS" are highly unlikely to produce results.
spectrum: Array of two-element numeric arrays. The two-element arrays represent a single peak in the spectrum, in the format [m/z, intensity]. Peaks should be sorted in ascending order of m/z values.
type: Type of mass window to use for entropy similarity calculations. Can be either "da" or "ppm".
upper_mass_limit: Upper limit of the mass range to search for.
window: Size of mass window. Is in units of type.

Value

Returns a tibble with results

API stage

This wrapper was generated from the public API schema.

Examples

if (FALSE) { # \dontrun{
chemi_amos_mass_spectrum_similarity(lower_mass_limit = "DTXSID1024122")
} # }