Table 3 Common creation patterns for the moiety_modeling library

Moiety

glucose = moiety_modeling.Moiety(‘glucose’, {‘13C’: 6}, isotopeStates = {‘13C’: [1, 3, 5]}, nickname = ‘g’)

acetyl = moiety_modeling.Moiety(‘acetyl’, {‘13C’: 2}, isotopeStates = {‘13C’: [0, 1, 2]}, nickname = ‘a’)

uracil = moiety_modeling.Moiety(‘uracil’, {‘13C’: 4}, isotopeStates = {‘13C’: [1, 2, 4]}, nickname = ‘u’)

ribose = moiety_modeling.Moiety(‘ribose’, {‘13C’: 5}, isotopeStates = {‘13C’: [0, 3, 5]}, nickname = ‘r’)

Relationship

relationship = moiety_modeling.Relationship (glucose, ‘13C0’, acetyl, ‘13C2’, ‘*’, 2)

Molecule

UDP-GlcNAc = moiety_modeling.Molecule(‘UDP-GlcNAc’, [glucose, uracil, acetyl, ribose])

Model

model1 = moiety_modeling.Model(‘model1’, [glucose, uracil, acetyl, ribose], [UDP_GlcNAc], [relationship])

Dataset

dataset = moiety_modeling.Dataset(‘12 h’, ‘UDP_GlcNAc’: [{‘labelingIsotopes’:‘13C_0’, ‘height’: 0.0175, ‘heightSE’: 0}, {‘labelingIsotopes’:‘13C_1’, ‘height’: 0.0075, ‘heightSE’: 0}, …])