Molecular network

Specialised metabolites constitute a high valuable resource of bio-active compounds that are highly sought after for pharmaceutic and cosmetic applications. However, plant extracts are very complex and the characterisation of their molecular composition or the targeting of molecules responsible for the extract biological activity is really challenging. To perform compound identification Ultra High Performance Liquid Chromatography hyphenated to High-Resolution Mass Spectrometry (UHPLC-HRMS) is one of the most used techniques. Indeed, it allows to separate the different compounds according to their polarity and to obtain their exact mass that could be associated to their molecular formula. As the UHPLC-HRMS is a powerful technique numerous mass spectra containing each of them several characteristic ions (molecular and fragment ions) are recorded, the data interpretation for a complex extract remains long and fastidious. Thus, different chemometric and bio-informatic tools can be used to help compound identification. Among them Molecular Network permits to associate compounds with similar mass spectrum into a same cluster, while compounds with different mass spectrum are distinguished in another cluster or placed as single nod. A cartography of the extract is obtained with a classification of compounds according to their mass spectrum that is related to their molecular structure. Moreover, this map facilitates the comparison of extracts and the identification of bioactive compounds in the complex extract.

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