LC-MS Data Processing. Spectral features were extracted from the raw data using mzMine v. 2.53. Processing included mass detection, chromatogram building , chromatogram deconvolution, grouping of isotopic peaks, feature alignment, and peak filtering (for a complete list of processing parameters, see Supplemental Table ). Each feature table was exported in .csv format and separated into nine individual .txt format feature tables containing only samples and blanks corresponding to the nine individual Taguchi experiments. Feature tables were then blank filtered using SECIMTools Blank Feature Filtering (BFF) in Galaxy using a 10-fold threshold for feature-to-blank ratio. Statistical Methods. MetaboAnalyst 5.0 was used to perform statistical analysis on a feature list containing LC-MS peak heights of all (unpaired) samples. Peak heights were log10 transformed and mean centered before running principal components analysis (PCA). Blanks and system suitability samples were excluded.