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. Author manuscript; available in PMC: 2020 Mar 22.
Published in final edited form as: J Nat Prod. 2019 Mar 7;82(3):469–484. doi: 10.1021/acs.jnatprod.9b00176

Scheme 1.

Scheme 1.

Workflow for untargeted metabolomics study in which an inactive A. keiskei root extract was spiked with known antimicrobial compounds. Biochemometric modeling results, and the impact of the of number of pools for chromatographic separation, concentration used for biological activity evaluation, and concentration injected into the LC-MS were evaluated. Additionally, the utility of data processing approaches, including data filtering and model simplification, were evaluated.