RATIONALE Data analysis is a key step in mass spectrometry based untargeted
metabolomics, starting with the generation of generic peak lists from raw liquid …

Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
constantly challenged by large-scale and unambiguous metabolite annotation in complex …

Because of great diversity of chemical and physical properties and wide ranges of
concentrations of different metabolites in metabolome samples, metabolome analysis is a …

Introduction The field of metabolomics has expanded greatly over the past two decades,
both as an experimental science with applications in many areas, as well as in regards to …

The relatively unbiased study of metabolites in biological systems is called untargeted
metabolomics and the application of liquid chromatography-mass spectrometry platforms for …

While in nucleotide sequencing, the analysis of DNA from complex mixtures of organisms is
common, this is not yet true for mass spectrometric data analysis of complex mixtures. The …

Metabolites are the small biological molecules involved in energy conversion and
biosynthesis. Studying metabolism is inherently challenging due to metabolites' reactivity …

Highlights•Data independent MS/MS acquisition methods improve metabolite
identification.•A step-by-step workflow is needed to assess the accuracy of metabolite …

Data processing and interpretation represent the most challenging and time‐consuming
steps in high‐throughput metabolomic experiments, regardless of the analytical platforms …

The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …