*4.7. Statistical Analysis*

A matrix of molecular features characterized by mass to charge ratio (*m*/*z*) and retention time (RT) was generated using MassHunter Workstation Qualitative software version B07.00, MassHunter Profinder (version B.08.00), Mass Profiler Professional (MPP version 14.5) and Personal Compound Database Library (PCDL) (Agilent Technologies, CA, USA). Molecular features were extracted and binned/aligned using parameters as follows: peak height≥10,000 counts, compound ion count threshold of two or more ions, compound alignment tolerances 0.00% + 0.15 min for RT and 20.00 mg kg−<sup>1</sup> ± 2.00 mDa for mass using Profinder. Molecular features which were present only in three samples out of five were included in the analysis. Compounds were tentatively identified by matching molecular entities with PCDL entries having similar accurate mass, RT, and mass spectra (generated from analytical standards) where possible and the METLIN metabolomics database (version B 07.00, Agilent Technologies, CA, USA) otherwise. All descriptive statistical analyses were performed using Statistix (STATISTIX software, version 4.1; Analytical Software, Tallahassee, FL, USA) and standard deviations were calculated and reported where possible.
