Systematic discovery of enzyme promiscuity in Escherichia coli using in vitro metabolomics: Inputs & Outputs for computational pipeline

This repository contains the datasets used as inputs for the computational pipeline to perform curvefitting and feature extraction on preprocessed MS data (=1= in MATLAB=scripts1-3=INPUTSandOUTPUTS.7z), as well as outputs of this analysis and additional inputs required for machine learning approach ("MachineLearning=INPUTS.7z"), its output and additional inputs required for reconstructing full stoichiometries of promiscuous reactions based on identified changes in ion traces (=2= and =3= in MATLAB=scripts1-3=INPUTSandOUTPUTS.7z). Corresponding code can be found on Gitlab.