Identifying bioactive components in natural products through chromatographic fingerprint

• A new method SIS–iPLS is proposed to find the key intervals in chromatograms.
• SIS–iPLS is able to identify the chief bioactive components in mixtures.
• SIS–iPLS is data-driven with no need for prior knowledge about the unknown compounds.

Bioactive component identification is a crucial issue in search for new drug leads. We provide a new strategy to search for bioactive components based on Sure Independence Screening (SIS) and interval PLS (iPLS). The method, which is termed as SIS–iPLS, is not only able to find out the chief bioactive components, but also able to judge how many components should be there responsible for the total bioactivity. The method is totally “data-driven” with no need for prior knowledge about the unknown mixture analyzed, therefore especially suitable for effect-directed work like bioassay-guided fractionation. Two data sets, a synthetic mixture system of twelve components and a suite of Radix Puerariae Lobatae extracts samples, are used to test the identification ability of the SIS–iPLS method.

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