isotopes
- deimos.isotopes.detect(features, dims=['mz', 'drift_time', 'retention_time'], tol=[0.1, 0.2, 0.3], delta=1.003355, max_isotopes=4, max_charge=1, max_error=5e-05)[source]
Perform isotope detection according to expected patterning.
- Parameters:
features (
DataFrame) – Input feature coordinates and intensities.dims (str or list) – Dimensions to perform isotope detection in.
tol (float or list) – Tolerance in each dimension to be considered a match.
delta (float) – Expected spacing between isotopes (e.g. C_13=1.003355).
max_isotopes (int) – Maximum number of isotopes to search for per parent feature.
max_charge (int) – Maximum charge to search for per parent feature.
max_error (float) – Maximum relative error between search pattern and putative isotopic feature.
- Returns:
Features grouped by isotopic pattern.
- Return type:
DataFrame