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Recent advances in mass spectrometry-based computational metabolomics

2023; Elsevier BV; Volume: 74; Linguagem: Inglês

10.1016/j.cbpa.2023.102288

1879-0402

Timothy M. D. Ebbels, Justin J. J. van der Hooft, Haley Chatelaine, Corey D. Broeckling, Nicola Zamboni, Soha Hassoun, Ewy A. Mathé,

Bioinformatics and Genomic Networks

The computational metabolomics field brings together computer scientists, bioinformaticians, chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide array of scientific and medical disciplines. The field continues to expand as modern instrumentation produces datasets with increasing complexity, resolution, and sensitivity. These datasets must be processed, annotated, modeled, and interpreted to enable biological insight. Techniques for visualization, integration (within or between omics), and interpretation of metabolomics data have evolved along with innovation in the databases and knowledge resources required to aid understanding. In this review, we highlight recent advances in the field and reflect on opportunities and innovations in response to the most pressing challenges. This review was compiled from discussions from the 2022 Dagstuhl seminar entitled "Computational Metabolomics: From Spectra to Knowledge".