Dataset Information

GNPS - Automated Composition Assessment of Natural Extracts: Untargeted Mass Spectrometry-Based Metabolite Profiling Integrating Semiquantitative Detection

ABSTRACT: Data included in "Automated Composition Assessment of Natural Extracts: Untargeted Mass Spectrometry-Based Metabolite Profiling Integrating Semiquantitative Detection". https://doi.org/10.1021/acs.jafc.3c03099

INSTRUMENT(S): ACQUITY UPLC I-Class, Q Exactive

ORGANISM(S): Swertia Chirayita (ncbitaxon:137887)

SUBMITTER: Jean-Luc Wolfender

PROVIDER: MSV000096195 | GNPS | Thu Oct 24 09:30:00 BST 2024

REPOSITORIES: GNPS

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Publications

Automated Composition Assessment of Natural Extracts: Untargeted Mass Spectrometry-Based Metabolite Profiling Integrating Semiquantitative Detection.

Rutz Adriano A Wolfender Jean-Luc JL

Journal of agricultural and food chemistry 20231110 46

Recent developments in mass spectrometry-based metabolite profiling allow unprecedented qualitative coverage of complex biological extract composition. However, the electrospray ionization used in metabolite profiling generates multiple artifactual signals for a single analyte. This leads to thousands of signals per analysis without satisfactory means of filtering those corresponding to abundant constituents. Generic approaches are therefore needed for the qualitative and quantitative annotation ...[more]

PMID: 37949451

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