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 …
Challenges, progress and promises of metabolite annotation for LC–MS-based metabolomics
Highlights•Data independent MS/MS acquisition methods improve metabolite
identification.•A step-by-step workflow is needed to assess the accuracy of metabolite …
identification.•A step-by-step workflow is needed to assess the accuracy of metabolite …
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 …
CFM-ID 4.0: more accurate ESI-MS/MS spectral prediction and compound identification
In the field of metabolomics, mass spectrometry (MS) is the method most commonly used for
identifying and annotating metabolites. As this typically involves matching a given MS …
identifying and annotating metabolites. As this typically involves matching a given MS …
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra
Metabolomics using nontargeted tandem mass spectrometry can detect thousands of
molecules in a biological sample. However, structural molecule annotation is limited to …
molecules in a biological sample. However, structural molecule annotation is limited to …
METLIN: a technology platform for identifying knowns and unknowns
METLIN originated as a database to characterize known metabolites and has since
expanded into a technology platform for the identification of known and unknown …
expanded into a technology platform for the identification of known and unknown …
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 …
Reproducible molecular networking of untargeted mass spectrometry data using GNPS
Abstract Global Natural Product Social Molecular Networking (GNPS) is an interactive online
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …
Nontarget screening with high resolution mass spectrometry in the environment: ready to go?
The vast, diverse universe of organic pollutants is a formidable challenge for environmental
sciences, engineering, and regulation. Nontarget screening (NTS) based on high resolution …
sciences, engineering, and regulation. Nontarget screening (NTS) based on high resolution …
NORMAN guidance on suspect and non-target screening in environmental monitoring
Increasing production and use of chemicals and awareness of their impact on ecosystems
and humans has led to large interest for broadening the knowledge on the chemical status …
and humans has led to large interest for broadening the knowledge on the chemical status …