Proteosim Course Package
with the functions in this package we can simulate a MS. It includes reading Fasta files with seqences, digesting them and calculating the m/z values and retention times.
installation instructions: pip install -r requirements.txt pip install
input: FASTA file processing steps: digestion, chromatography, MS simulation outputs: mz tables, fragment spectra
overview functions:
protein digestion -digest_protein_sequence, -digest_protein_collection, -compute_sequence_coverage,
liquid_chromatography -predict_lc_retention_times, -plot_retention_time, -select_retention_time_window
mass_spectra_simulation -amino_acid_mass_dalton, -calculate_mol_mass, -calculate_mol_mass_collection, -calculate_mz_collection, -fragment_peptide, -plot_spectrum
experimet notebook: ms_experiment_final.ipynb