Data processing for mass spectrometry-based metabolomics

M Katajamaa, M Orešič - Journal of chromatography A, 2007 - Elsevier
Modern analytical technologies afford comprehensive and quantitative investigation of a
multitude of different metabolites. Typical metabolomic experiments can therefore produce …

Chemometric methods in data processing of mass spectrometry-based metabolomics: A review

L Yi, N Dong, Y Yun, B Deng, D Ren, S Liu… - Analytica chimica acta, 2016 - Elsevier
This review focuses on recent and potential advances in chemometric methods in relation to
data processing in metabolomics, especially for data generated from mass spectrometric …

MetaboLyzer: a novel statistical workflow for analyzing postprocessed LC–MS metabolomics data

TD Mak, EC Laiakis, M Goudarzi… - Analytical …, 2014 - ACS Publications
Metabolomics, the global study of small molecules in a particular system, has in the past few
years risen to become a primary-omics platform for the study of metabolic processes. With …

Mass spectrometry‐based metabolomics

K Dettmer, PA Aronov… - Mass spectrometry …, 2007 - Wiley Online Library
This review presents an overview of the dynamically developing field of mass spectrometry‐
based metabolomics. Metabolomics aims at the comprehensive and quantitative analysis of …

Metabolite identification and quantitation in LC-MS/MS-based metabolomics

JF Xiao, B Zhou, HW Ressom - TrAC Trends in Analytical Chemistry, 2012 - Elsevier
Metabolomics aims at detection and quantitation of all metabolites in biological samples.
The presence of metabolites with a wide variety of physicochemical properties and different …

Algorithms and tools for the preprocessing of LC–MS metabolomics data

S Castillo, P Gopalacharyulu, L Yetukuri… - … and Intelligent Laboratory …, 2011 - Elsevier
Metabolomics encompasses the study of small molecules in a biological sample. Liquid
Chromatography coupled with Mass Spectrometry (LC–MS) profiling is an important …

[HTML][HTML] Navigating freely-available software tools for metabolomics analysis

R Spicer, RM Salek, P Moreno, D Cañueto… - Metabolomics, 2017 - Springer
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 …

Data analysis strategies for targeted and untargeted LC-MS metabolomic studies: Overview and workflow

E Gorrochategui, J Jaumot, S Lacorte… - TrAC Trends in Analytical …, 2016 - Elsevier
Data analysis is a very challenging task in LC-MS metabolomic studies. The use of powerful
analytical techniques (eg, high-resolution mass spectrometry) provides high-dimensional …

Mass spectrometry‐based holistic analytical approaches for metabolite profiling in systems biology studies

G Theodoridis, HG Gika… - Mass spectrometry reviews, 2011 - Wiley Online Library
Metabonomics and metabolomics represent one of the three major platforms in systems
biology. To perform metabolomics it is necessary to generate comprehensive “global” …

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 …