Abstract Machine learning (ML) is being ubiquitously incorporated into everyday products
such as Internet search, email spam filters, product recommendations, image classification …

In the big data era, voluminous datasets are routinely acquired, stored and analyzed with the
aim to inform biomedical discoveries and validate hypotheses. No doubt, data volume and …

Metabolomics, an analytical study with high-throughput profiling, helps to understand
interactions within a biological system. Small molecules, called metabolites or metabolomes …

Metabolomics is now considered a wide-ranging, sensitive and practical approach to
acquire useful information on the composition of a metabolite pool present in any organism …

Medicinal plants are a rich source of highly diverse specialized metabolites with important
pharmacological properties. Until recently, plant biologists were limited in their ability to …

Motivation Recent technological advances in mass spectrometry, development of richer
mass spectral libraries and data processing tools have enabled large scale metabolic …

Mass spectrometry instruments measure the mass to charge ratio of ions, from which we
infer the molecular structures. They are key tools for investigating the incredibly diverse …