GNPS: Opportunities and Limitations for Untargeted Mass Spectrometry Metabolomics to Identify Biologically Active Constituents in Complex Natural Product Mixtures

An inactive extract of Angelica keiskei was spiked with four active compounds (antimicrobial): berberine chloride, magnolol, cryptotanshinone, and alpha-mangostin. Metabolomics analysis was conducted to determine how data acquisition and data processing parameters affect biochemometric predictions:

3-1 through 3-3 represent spiked sample separated into 3 simplified fractions
5-1 through 5-5 represent spiked samples separated into 5 simplified fractions
10-1 through 10-10 represent spiked samples separated into 10 simplified fractions

second stage fractions are also represented, 3-2-1 through 3-2-11, 5-3-1 through 5-3-10, and 10-5-1 through 10-5-7 represent these fractions.

These data are part of a manuscript recently accepted to Journal of Natural Products: Opportunities and Limitations for Untargeted Mass Spectrometry Metabolomics to Identify Biologically Active Constituents in Complex Natural Product Mixtures.