Covering: up to March 2023Machine learning (ML) has emerged as a popular tool for
analyzing the structures of natural products (NPs). This review presents a summary of the …

The interpretation of spectral data, including mass, nuclear magnetic resonance, infrared,
and ultraviolet–visible spectra, is critical for obtaining molecular structural information. The …

Current methods for structure elucidation of small molecules rely on finding similarity with
spectra of known compounds, but do not predict structures de novo for unknown compound …

Metabonomics/metabolomics is an important science for the understanding of biological
systems and the prediction of their behaviour, through the profiling of metabolites. Two …

The metabolome is the set of small molecular mass compounds found in biological media,
and metabolomics, which refers to as the analysis of metabolome in a given biological …

Demands in research investigating small molecules by applying untargeted approaches
have been a key motivator for the development of repositories for mass spectrometry spectra …

Identification of unknown metabolites is the bottleneck in advancing metabolomics, leaving
interpretation of metabolomics results ambiguous. The chemical diversity of metabolism is …

Covering: up to the end of 2013 The in-depth analysis of secondary metabolomes of many
microbes offers tremendous opportunities for the discovery of novel natural products which …

Highlights•Metabolomics provides a functional read-out of the physiological status of an
organism.•A precise (dynamic) description of the clinical phenotype is missing for complex …

The majority of analytical methods for food safety monitor the presence of a specific
compound or defined set of compounds. Non-targeted screening methods are …