OrgMSSim: Calculates similarity score of two MSMS spectra using...

In dutchjes/MSMSsim: Functions for processing HRMS2 spectra from output from RMassBank, mainly for calculating spectral similarity

Description

Calculates similarity score of two MSMS spectra using modified cosine

Usage

OrgMSSim(spec.top, spec.bottom, y = 0, z = 1, t = 0.005, replace.na = 0,
  b = 0.05, min.frag = 0)

Arguments

spec.top	MSMS spectrum 1
spec.bottom	MSMSpectrum 2
y	m/z weighting factor for simTableWeighting(). Default is 0
z	intensity weighting factor for simTableWeighting(). Default is 1
t	m/z tolerance for merging factors for simTable(). Default is 0.005
replace.na	value to replace NAs with. Default is 0
b	relative intensity cutoff for relCutoff(). Default is 0.05.

Value

List with the correlation coefficient (ie the similarity score) and data frame showing output from each step (ie merging, intensity cutoff, and weighting)

dutchjes/MSMSsim documentation built on June 29, 2019, 12:12 a.m.