During the last two decades, computer-assisted data analysis has become a cornerstone of metabolomics research. This is due to the need of algorithms, i.e. automatized and time-efficient procedures, for data handling and evaluation, structural elucidation, deconvolution steps, labelling strategies, metabolic flux analysis, network analysis, statistics, and data base search. Ultimately, algorithmic data evaluation aims at the exploitation of large computational calculation capacities. Irrespective of the area of research – human diseases, nutrition and food quality, plant and microbial biology, research in evolution of metabolic networks, developmental biology and ecology – theoretical concepts and computational approaches are needed to derive any kind of information from current metabolomics approaches.

This Research Topic intends to bring together current and interdisciplinary research, reviews and opinions being related to any field of theoretical and computer-assisted metabolomic research approaches. Frontiers cordially encourages authors from fields of biology, chemistry, informatics, physics, and others, to submit their manuscripts related to this topic for publication within this Research Topic.

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