Software tools and approaches for compound identification of LC-MS/MS data in metabolomics
The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …
spectrometry-based metabolomics. We here critically discuss structured elucidation …
The structure and function of major plant metabolite modifications
Plants produce a myriad of structurally and functionally diverse metabolites that play many
different roles in plant growth and development and in plant response to continually …
different roles in plant growth and development and in plant response to continually …
HMDB 4.0: the human metabolome database for 2018
DS Wishart, YD Feunang, A Marcu, AC Guo… - Nucleic acids …, 2018 - academic.oup.com
Abstract The Human Metabolome Database or HMDB (www. hmdb. ca) is a web-enabled
metabolomic database containing comprehensive information about human metabolites …
metabolomic database containing comprehensive information about human metabolites …
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
Mass spectrometry is a predominant experimental technique in metabolomics and related
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …
High-confidence structural annotation of metabolites absent from spectral libraries
Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …
typically, only a small fraction of spectra can be matched. Previous in silico methods search …
Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
The metabolome includes not just known but also unknown metabolites; however,
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
MetaboAnalyst 6.0: towards a unified platform for metabolomics data processing, analysis and interpretation
We introduce MetaboAnalyst version 6.0 as a unified platform for processing, analyzing, and
interpreting data from targeted as well as untargeted metabolomics studies using liquid …
interpreting data from targeted as well as untargeted metabolomics studies using liquid …
Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
Novel metabolites distinct from canonical pathways can be identified through the integration
of three cheminformatics tools: BinVestigate, which queries the BinBase gas …
of three cheminformatics tools: BinVestigate, which queries the BinBase gas …
Hydrogen rearrangement rules: computational MS/MS fragmentation and structure elucidation using MS-FINDER software
Compound identification from accurate mass MS/MS spectra is a bottleneck for untargeted
metabolomics. In this study, we propose nine rules of hydrogen rearrangement (HR) during …
metabolomics. In this study, we propose nine rules of hydrogen rearrangement (HR) during …
Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking
Liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics allows
to measure both known and unknown metabolites in the metabolome. However, unknown …
to measure both known and unknown metabolites in the metabolome. However, unknown …