Recursive MS2MA

Installation

# clone the repo then
pip install -e recursive_ma

Usage

First convert your MSn data to the tree format:

{ms1_mz1: {ms2_mz1: {ms3_mz1: {}, ms3_mz2: {}}, ms2_mz2: {ms3_mz3: {}}}, ...}

There is a utility function to convert data of the form {ms_level: pd.DataFrame} to the tree format:

from recursive_ma import build_tree
tree = build_tree(data, max_level=<n>)

Note that this function assume that each dataframe has the columns mz and intensity, as well as parent for MS2 and higher.

Then you can run the recursive MS2MA algorithm:

from recursive_ma import estimate_MA
# parent_mz is the m/z of the parent (MS1) ion
estimate_MA(tree, parent_mz)