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Open Access Burning the Hay to Find the Needle – Data Mining Strategies in Natural Product Dereplication

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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.

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Keywords: CHEMODIVERSITY PROFILING; DEREPLICATION; EXTRACT; MASS SPECTROMETRY; NATURAL PRODUCT

Document Type: Research Article

Affiliations: AnalytiCon Discovery GmbH, Hermannswerder Haus 17, 14473 Potsdam, Germany, Tel: +49 331 2300 309, Fax: +49 331 2300 333, Email: [email protected]

Publication date: 01 June 2007

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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