Current approaches and challenges for the metabolite profiling of complex natural extracts
Metabolite profiling is critical in many aspects of the life sciences, particularly natural product
research. Obtaining precise information on the chemical composition of complex natural …
research. Obtaining precise information on the chemical composition of complex natural …
Predicting network activity from high throughput metabolomics
The functional interpretation of high throughput metabolomics by mass spectrometry is
hindered by the identification of metabolites, a tedious and challenging task. We present a …
hindered by the identification of metabolites, a tedious and challenging task. We present a …
Propagating annotations of molecular networks using in silico fragmentation
The annotation of small molecules is one of the most challenging and important steps in
untargeted mass spectrometry analysis, as most of our biological interpretations rely on …
untargeted mass spectrometry analysis, as most of our biological interpretations rely on …
Annotation of natural product compound families using molecular networking topology and structural similarity fingerprinting
NJ Morehouse, TN Clark, EJ McMann… - Nature …, 2023 - nature.com
Spectral matching of MS2 fragmentation spectra has become a popular method for
characterizing natural products libraries but identification remains challenging due to …
characterizing natural products libraries but identification remains challenging due to …
Metabolite discovery through global annotation of untargeted metabolomics data
Liquid chromatography–high-resolution mass spectrometry (LC-MS)-based metabolomics
aims to identify and quantify all metabolites, but most LC-MS peaks remain unidentified …
aims to identify and quantify all metabolites, but most LC-MS peaks remain unidentified …
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 …
data processing in metabolomics, especially for data generated from mass spectrometric …
Metabolite identification and quantitation in LC-MS/MS-based metabolomics
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 …
The presence of metabolites with a wide variety of physicochemical properties and different …
Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy
WB Dunn, DI Broadhurst, HJ Atherton… - Chemical society …, 2011 - pubs.rsc.org
The study of biological systems in a holistic manner (systems biology) is increasingly being
viewed as a necessity to provide qualitative and quantitative descriptions of the emergent …
viewed as a necessity to provide qualitative and quantitative descriptions of the emergent …
Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics
Metabolomics has advanced significantly in the past 10 years with important developments
related to hardware, software and methodologies and an increasing complexity of …
related to hardware, software and methodologies and an increasing complexity of …