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 …
Cardiovascular metabolomics
RW McGarrah, SB Crown, GF Zhang, SH Shah… - Circulation …, 2018 - Am Heart Assoc
Disturbances in cardiac metabolism underlie most cardiovascular diseases. Metabolomics,
one of the newer omics technologies, has emerged as a powerful tool for defining changes …
one of the newer omics technologies, has emerged as a powerful tool for defining changes …
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 …
Searching molecular structure databases with tandem mass spectra using CSI: FingerID
Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics
experiments usually rely on tandem MS to identify the thousands of compounds in a …
experiments usually rely on tandem MS to identify the thousands of compounds in a …
Identification of small molecules using accurate mass MS/MS search
Tandem mass spectral library search (MS/MS) is the fastest way to correctly annotate MS/MS
spectra from screening small molecules in fields such as environmental analysis, drug …
spectra from screening small molecules in fields such as environmental analysis, drug …
Dereplication of microbial metabolites through database search of mass spectra
Natural products have traditionally been rich sources for drug discovery. In order to clear the
road toward the discovery of unknown natural products, biologists need dereplication …
road toward the discovery of unknown natural products, biologists need dereplication …
Illuminating the dark matter in metabolomics
RR da Silva, PC Dorrestein… - Proceedings of the …, 2015 - National Acad Sciences
Despite the over 100-y history of mass spectrometry, it remains challenging to link the large
volume of known chemical structures to the data obtained with mass spectrometers …
volume of known chemical structures to the data obtained with mass spectrometers …
Accelerating metabolite identification in natural product research: toward an ideal combination of liquid chromatography–high-resolution tandem mass spectrometry …
Natural product research aims to characterize specialized metabolites from various living
organisms and assess their biological properties from either a chemical ecology or drug …
organisms and assess their biological properties from either a chemical ecology or drug …
Promises and pitfalls of untargeted metabolomics
I Gertsman, BA Barshop - Journal of inherited metabolic disease, 2018 - Springer
Metabolomics is one of the newer omics fields, and has enabled researchers to complement
genomic and protein level analysis of disease with both semi-quantitative and quantitative …
genomic and protein level analysis of disease with both semi-quantitative and quantitative …
Navigating freely-available software tools for metabolomics analysis
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 …
both as an experimental science with applications in many areas, as well as in regards to …