Ordering molecular diversity in untargeted metabolomics via molecular community networking.
bioRxiv
; 2024 Aug 07.
Article
em En
| MEDLINE
| ID: mdl-39131284
ABSTRACT
Nature's molecular diversity is not random but displays intricate organization stemming from biological necessity. Molecular networking connects metabolites with structural similarity, enabling molecular discoveries from mass spectrometry data using arbitrary similarity thresholds that can fracture natural metabolite families. We present molecular community networking (MCN), that optimizes connectivity for each metabolite, rescuing lost relationships and capturing otherwise "hidden" metabolite connections. Using MCN, we demonstrate the discovery of novel dipeptide-conjugated bile acids.
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Bases de dados:
MEDLINE
Idioma:
En
Revista:
BioRxiv
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Estados Unidos