cagey.ms.get_peaks#
- cagey.ms.get_peaks(path, di_smiles, tri_smiles, *, calculated_peak_tolerance=0.1, separation_peak_tolerance=0.1, max_ppm_error=10, max_separation=0.02, min_peak_height=10000.0, max_between_peak_height=0.7)[source]#
Yield the peaks of a mass spectrum.
- Parameters:
path (Path) – The path to the mass spectrum csv file.
di_smiles (str) – The smiles string of the di-topic precursor.
tri_smiles (str) – The smiles string of the tri-topic precursor.
calculated_peak_tolerance (float) – The delta to the predicted cage m/z in which the cage peaks are found.
separation_peak_tolerance (float) – The delta to the predicted separation peak m/z in which the separation peaks are found.
max_ppm_error (float) – The maximum allowed error in ppm between the calculated and observed cage m/z.
max_separation (float) – The maximum allowed error in the separation between the cage and separation peaks.
min_peak_height (float) – The minimum peak height allowed.
max_between_peak_height (float) – The maximum allowed height for peaks between the cage and separation peaks.
- Yields:
A mass spectrum peak.
- Return type: