Learn R Programming

powerHaDeX (version 1.0)

get_deuteration_curve_single_spectrum: Get a deuteration curve from a single spectrum

Description

This funtion calculates deuterium uptake from spectra.

Usage

get_deuteration_curve_single_spectrum(spectrum)

Arguments

spectrum

data.table with a spectrum being an element of list created by get_spectra_list and add_noise_to_spectra functions.

Value

data.table containing one deuterium uptake curve.

Details

The centroid mass value from spectrum is calculated as a weighted mean from peaks based on the formulas $$M = charge * (Mz - p_m)$$ and $$m = 1/N \sum_{k = 1}^{N} I_k M_k.$$