The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based metabolomics. We here critically discuss structured elucidation approaches and software that are designed to help during the annotation of unknown compounds. Only by elucidating unknown metabolites first is it possible to biologically interpret complex systems, to map compounds to pathways and to create reliable predictive metabolic models for translational and clinical research. These strategies include the construction and quality of tandem mass spectral databases such as the coalition of MassBank repositories and investigations of MS/MS matching confidence. We present in silico fragmentation tools such as MS-FINDER, CFM-ID, MetFrag, ChemDist...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
Mass spectrometry is an important analytical technology for the identification of metabolites and sm...
Progress in metabolomics has brought the field from investigations of pre-selectedcompound lists and...
The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based me...
The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based me...
Abstract Background Mass spectrometry has become the analytical method of choice in metabolomics res...
Metabolomics is an emerging omics study that aims to characterize the entire metabolome in a biologi...
Novel metabolites distinct from canonical pathways can be identified through the integration of thre...
MOTIVATION: The study of metabolites (metabolomics) is increasingly being applied to investigate mic...
Metabolomics is the systematic study of small molecule metabolites that are substrates, intermediate...
MOTIVATION: Metabolomics involves studies of a great number of metabolites, which are small molecule...
Metabolite identification remains a bottleneck in mass spectrometry (MS)-based metabolomics. Current...
Abstract In mass spectrometry-based untargeted metabolomics, rarely more than 30% of the compounds a...
The chemical identification of mass spectrometric signals in metabolomic applications is important t...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
Mass spectrometry is an important analytical technology for the identification of metabolites and sm...
Progress in metabolomics has brought the field from investigations of pre-selectedcompound lists and...
The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based me...
The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based me...
Abstract Background Mass spectrometry has become the analytical method of choice in metabolomics res...
Metabolomics is an emerging omics study that aims to characterize the entire metabolome in a biologi...
Novel metabolites distinct from canonical pathways can be identified through the integration of thre...
MOTIVATION: The study of metabolites (metabolomics) is increasingly being applied to investigate mic...
Metabolomics is the systematic study of small molecule metabolites that are substrates, intermediate...
MOTIVATION: Metabolomics involves studies of a great number of metabolites, which are small molecule...
Metabolite identification remains a bottleneck in mass spectrometry (MS)-based metabolomics. Current...
Abstract In mass spectrometry-based untargeted metabolomics, rarely more than 30% of the compounds a...
The chemical identification of mass spectrometric signals in metabolomic applications is important t...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
The identification of compounds in complex mixtures remains challenging despite recent advances in a...
Mass spectrometry is an important analytical technology for the identification of metabolites and sm...
Progress in metabolomics has brought the field from investigations of pre-selectedcompound lists and...