spectral_entropy {math} R Documentation

Search spectra with entropy similarity

Description

Usage

spectral_entropy(x,
    ref = NULL,
    tolerance = "da:0.3",
    intocutoff = 0.05);

Arguments

x

target spectral data that used for calculate the entropy value. [as LibraryMatrix]

ref

if this parameter is not nothing, then the spectral similarity score will be evaluated from this function. [as LibraryMatrix]

tolerance

the mass tolerance error to make the spectrum data centroid To calculate spectral entropy, the spectrum need to be centroid first. When you are focusing on fragment ion's information, the precursor ion may need to be removed from the spectrum before calculating spectral entropy. If isotope peak exitsted on the MS/MS spectrum, the isotope peak should be removed fist as the isotope peak does not contain useful information for identifing molecule.

intocutoff

the percentage relative intensity value that used for removes the noise ion fragment peaks. [as double]

env

[as Environment]

Details

Li, Y., Kind, T., Folz, J. et al. Spectral entropy outperforms MS/MS dot product similarity for small-molecule compound identification. Nat Methods 18, 1524–1531 (2021). https://doi.org/10.1038/s41592-021-01331-z

Authors

BioNovoGene

Value

this function returns data object of type double.

clr value class

Examples

[Package math version 1.0.0.0 Index]