Burning the hay to find the needle - Data mining strategies in natural product dereplication

Abstract

The acquisition and use of data from the LC/MS-ELSD analysis of extracts is described. The methodology requires MS spectra to be recorded in the positive/negative ESI mode, as well as the determination of retention time and peak area from ELSD. Subsequent calculation of molecular weight, referenced retention time, and normalized peak area, results in the creation of a peak library, which can be used for different data mining strategies: i) the dereplication of previously isolated natural products; ii) clustering/ranking of extracts for the creation of highly diverse natural product libraries; iii) a selection tool for the focused isolation of bioactive natural products and iv) to search for alternative sources of a target natural product. © Schweizerische Chemische Gesellschaft.