Microbiotas are a malleable part of ecosystems, including the human ecosystem.
Microorganisms affect not only the chemistry of their specific niche, such as the human gut …

Untargeted mass spectrometry (MS) experiments produce complex, multidimensional data
that are practically impossible to investigate manually. For this reason, computational …

Liquid chromatography-mass spectrometry (LC-MS) based untargeted metabolomics allows
to measure both known and unknown metabolites in the metabolome. However, unknown …

Molecular networking has become a key method to visualize and annotate the chemical
space in non-targeted mass spectrometry data. We present feature-based molecular …

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 …

Natural products and their structural analogues have historically made a major contribution
to pharmacotherapy, especially for cancer and infectious diseases. Nevertheless, natural …

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

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 …

Metabolomics has started to embrace computational approaches for chemical interpretation
of large data sets. Yet, metabolite annotation remains a key challenge. Recently, molecular …