The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …

Natural Products (NP) are essential for the discovery of novel drugs and products for
numerous biotechnological applications. The NP discovery process is expensive and time …

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 …

Metabolomics using nontargeted tandem mass spectrometry can detect thousands of
molecules in a biological sample. However, structural molecule annotation is limited to …

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 …

Tandem mass spectra capture fragmentation patterns that provide key structural information
about molecules. Although mass spectrometry is applied in many areas, the vast majority of …

Mass spectrometry is a predominant experimental technique in metabolomics and related
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …

Abstract Global Natural Product Social Molecular Networking (GNPS) is an interactive online
small molecule–focused tandem mass spectrometry (MS2) data curation and analysis …

METLIN originated as a database to characterize known metabolites and has since
expanded into a technology platform for the identification of known and unknown …

The vast, diverse universe of organic pollutants is a formidable challenge for environmental
sciences, engineering, and regulation. Nontarget screening (NTS) based on high resolution …