simTableWeighting: Weighting of m/z and intensity

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

Description

Weighting of m/z and intensity

Usage

simTableWeighting(alignment, y = 0, z = 1)

Arguments

alignment	merged fragment table, for example output from simTable() or relCutoff()
y	weighting factor for m/z. Default is 0
z	weight factor for intensity. Default is 1

Details

In order to compare spectra in MSsim function, vectors need to be generated for each spectra. These vectors can be generated from only the intensities (default; y = 0, z = 1) or using different weighting factors. For example, the dot product similarity scoring from the NIST database uses y = 3, z = 0.6 and from MassBank y = 2, z = 0.5. Here the input intensity values for each spectrum are replaced by the weighted vector. The weighted vector is calculated as:

(m/z)^y * (intensity)^z

Value

data frame with fragment m/z values, weighted vector for MSMS spectrum 1, and weighted vector of MSMS spectrum 2

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