This funtion calculates deuterium uptake from spectra.
get_deuteration_curve_single_spectrum(spectrum)
data.table with a spectrum being an element of list created
by get_spectra_list
and
add_noise_to_spectra
functions.
data.table containing one deuterium uptake curve.
The centroid mass value from spectrum is calculated as a weighted mean from peaks based on the formulas $$M = charge * (Mz - p_m)$$ and $$m = 1/N \sum_{k = 1}^{N} I_k M_k.$$