Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

WB Dunn, A Erban, RJM Weber, DJ Creek, M Brown… - Metabolomics, 2013 - Springer
Metabolomics has advanced significantly in the past 10 years with important developments
related to hardware, software and methodologies and an increasing complexity of …

From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

WJ Nash, WB Dunn - TrAC Trends in Analytical Chemistry, 2019 - Elsevier
The relatively unbiased study of metabolites in biological systems is called untargeted
metabolomics and the application of liquid chromatography-mass spectrometry platforms for …

Eight key rules for successful data‐dependent acquisition in mass spectrometry‐based metabolomics

E Defossez, J Bourquin, S von Reuss… - Mass Spectrometry …, 2023 - Wiley Online Library
In recent years, metabolomics has emerged as a pivotal approach for the holistic analysis of
metabolites in biological systems. The rapid progress in analytical equipment, coupled to the …

High resolution mass spectrometry for structural identification of metabolites in metabolomics

E Rathahao-Paris, S Alves, C Junot, JC Tabet - Metabolomics, 2016 - Springer
High resolution mass spectrometry (HRMS) is increasingly used to produce metabolomics
data. Thanks to its high mass resolution and mass measurement accuracy, it is also very …

Untargeted metabolomics strategies—challenges and emerging directions

AC Schrimpe-Rutledge, SG Codreanu… - Journal of the …, 2016 - ACS Publications
Metabolites are building blocks of cellular function. These species are involved in enzyme-
catalyzed chemical reactions and are essential for cellular function. Upstream biological …

XCMS Online: a web-based platform to process untargeted metabolomic data

R Tautenhahn, GJ Patti, D Rinehart… - Analytical …, 2012 - ACS Publications
Recently, interest in untargeted metabolomics has become prevalent in the general scientific
community among an increasing number of investigators. The majority of these …

[HTML][HTML] “Notame”: workflow for non-targeted LC–MS metabolic profiling

A Klåvus, M Kokla, S Noerman, VM Koistinen… - Metabolites, 2020 - mdpi.com
Metabolomics analysis generates vast arrays of data, necessitating comprehensive
workflows involving expertise in analytics, biochemistry and bioinformatics in order to …

Implementation of liquid chromatography–high resolution mass spectrometry methods for untargeted metabolomic analyses of biological samples: A tutorial

J Pezzatti, J Boccard, S Codesido, Y Gagnebin… - Analytica chimica …, 2020 - Elsevier
Untargeted metabolomics is now widely recognized as a useful tool for exploring metabolic
changes taking place in biological systems under different conditions. By its nature, this is a …

High-confidence structural identification of metabolites relying on tandem mass spectrometry through isomeric identification: A tutorial

Y Song, Q Song, W Liu, J Li, P Tu - TrAC Trends in Analytical Chemistry, 2023 - Elsevier
MS/MS currently serves as the workhorse for metabolomics. Structural identification is
extremely important to correlate statistical variables to biochemical functions and …

Current state of the art of mass spectrometry-based metabolomics studies–a review focusing on wide coverage, high throughput and easy identification

Y Wang, S Liu, Y Hu, P Li, JB Wan - Rsc Advances, 2015 - pubs.rsc.org
Metabolomics aims at the comprehensive assessment of a wide range of endogenous
metabolites and attempts to identify and quantify the attractive metabolites in a given …