Dalton vs ppm mass error in mass spectrometry

ppm_vs_dalton.md

Dalton vs ppm mass error in mass spectrometry

import pandas as pd
import matplotlib.pyplot as plt
import seaborn as sns
sns.set_style("whitegrid")

def ppm_to_da(error_ppm, theoretical_mass):
    error_da = theoretical_mass / ((1/ error_ppm) * 1000000)
    return error_da

def flatten(l):
    return [item for sublist in l for item in sublist]

def generate_df(masses, errors):
    mass_error = pd.DataFrame(columns=["Mass", "Error (ppm)", "Error (Da)"])
    mass_error["Mass"] = masses * len(errors)
    mass_error["Error (ppm)"] = flatten([[e] * len(masses) for e in errors])
    mass_error["Error (Da)"] = mass_error.apply(
        lambda row: ppm_to_da(row["Error (ppm)"], row["Mass"]),
        axis=1
    )
    return mass_error


masses = [400, 1200]
errors = [25, 50, 100]

mass_error = generate_df(masses, errors)

sns.lineplot(data=mass_error, x="Mass", y="Error (Da)", hue="Error (ppm)")
plt.show()

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