The MsData wraps all spectral input data belonging to a (aligned) feature. All spectra fields are optional. However, at least one Spectrum field needs to be set to create a valid MsData Object. The different types of spectra fields can be extended to adapt to other MassSpec measurement techniques not covered yet.
Each Feature can have: - One extracted isotope pattern (optional) - One merged MS/MS spectrum (optional) - One merged MS spectrum (optional) - many MS/MS spectra (optional) - many MS spectra (optional)
Each non-merged spectrum has an index which can be used to access the spectrum.
In the future we might add some additional information like chromatographic peak or something similar
| Name | Type | Description | Notes |
|---|---|---|---|
| isotope_pattern | BasicSpectrum | [optional] | |
| merged_ms1 | BasicSpectrum | [optional] | |
| merged_ms2 | BasicSpectrum | [optional] | |
| ms1_spectra | List[BasicSpectrum] | [optional] | |
| ms2_spectra | List[BasicSpectrum] | [optional] |
from PySirius.models.ms_data import MsData
# TODO update the JSON string below
json = "{}"
# create an instance of MsData from a JSON string
ms_data_instance = MsData.from_json(json)
# print the JSON string representation of the object
print(MsData.to_json())
# convert the object into a dict
ms_data_dict = ms_data_instance.to_dict()
# create an instance of MsData from a dict
ms_data_from_dict = MsData.from_dict(ms_data_dict)