Systematic discovery of enzyme promiscuity in Escherichia coli using in vitro metabolomics: Preprocessed and normalized mass spectrometry data, Inputs & Outputs of computational pipeline

151210_FINAL_MAINdata_drift_log_iterativeZ_smooth_rp_fit_knowns_adducts.zip contains the datatables obtained after "Spectral data processing and annotation" and "Data processing and standardization" as described in Methods section. This repository also 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.zip), 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).