Common utilities for interpreting mass spectrometry data
mass2chem - common utilities in interpreting mass spectrometry data
Annotation and Inferrence
Included or work in progress
Handling chemical formula
A list of common mass values, including contaminants
A list of common adducts, rules, while they are more directly ready in future Azimuth
Chemical similary computing
Reaction inference, including mass diff corresponding to common reactions
Annotation via in-house libraries
hook/adaptor to other tools
Added basic formula based calculations
Note: RE based formula parsing is still limited.
Pychemy isn't good fit, as
- high-resolution calculation needs update
- Open babel binding is not worthy the trouble
E.g. in pychemy.adducts, it's wrong to use ('M+3H', 0.33, 1.0073), because the computing/rounding error in 0.33 (correct is 1/3) is far too large for mass precision.
Pychemy is included as stripped version in "mass2chem.chem" for now, but only used for formula handling. It may be removed completely in future versions.
For high-resolution measurements, electrons should be considered too.
https://github.com/opencobra/cobrapy/blob/devel/cobra/core/formula.py (they are using average molecular weight, not mass spec oriented)
The organization of this repo will change, after compatibility check on application packages.
Release history Release notifications | RSS feed
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size mass2chem-0.1.9-py3-none-any.whl (6.0 MB)||File type Wheel||Python version py3||Upload date||Hashes View|
|Filename, size mass2chem-0.1.9.tar.gz (5.8 MB)||File type Source||Python version None||Upload date||Hashes View|
Hashes for mass2chem-0.1.9-py3-none-any.whl