molecular_formula() is_molecular_formula()
molecular_formula()
is_molecular_formula()
Vector of molecular formulas.
format(<mol_form>)
Format a molecular formula.
get_mass()
Calculate the mass of a molecular formula.
new_mass_set()
Create a new mass set.
charge()
Calculate mass-to-charge ratios.
define_proteins()
Create a protein specification.
define_ptm_compositions()
Create a specification of PTM compositions.
assemble_proteoforms()
Assemble proteoforms and calculate their masses.
ionize()
Calculate mass-to-charge ratios for proteoform ions.
quantify_ions()
Quantify proteoform ions
as_tibble(<quaxi>)
Coerce quantification results to a data frame.
print(<quaxi>)
Printing quantification results.
trapz_limits()
Trapezoidal integration with limits.
plot_ions()
Visualize integration boundaries for proteoform ions.
plot_optimal_ppm()
Diagnostic plot for selecting optimal peak integration boundaries.
plot_tic()
Plot the total ion current.
amino_acids
Amino acid residues.
atomic_masses
Average and monoisotopic atomic masses.
monosaccharides
Common monosaccharide residues.
ptms
Common post-translational modifications.
sample_modcoms
Exemplary PTM compositions ("modcoms").
add_sub_mol_form()
Add or subtract molecular formulas.
compare_mol_form()
Generate proxy for comparing molecular formulas.
find_rt_limits()
Find retention time limits for XIC integration.
hill_order()
Sort a character vector of chemical elements according to the Hill system.
mul_div_mol_form()
Multiply or divide molecular formulas.
sum_mol_form()
Sum of molecular formulas.