Common utilities for interpreting mass spectrometry data
Project description
mass2chem - common utilities in interpreting mass spectrometry data
Annotation and Inferrence
to include
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Handling chemical formula via pychemy (which needs update to high res data)
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A list of common mass values, including contaminants
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A list of common adducts, rules, while they are more directly ready in future Azimuth
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Chemical similary computing
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Reaction inference, including mass diff corresponding to common reactions
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Annotation via in-house libraries
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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
Included as stripped version in "mass2chem.chem" for now.
Related
https://github.com/shuzhao-li/pychemy
https://github.com/opencobra/cobrapy/blob/devel/cobra/core/formula.py (they are using average molecular weight, not mass spec oriented)
https://github.com/shuzhao-li/Azimuth (Private)
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