The life sciences are currently being transformed by an unprecedented wave of
developments in molecular analysis, which include important advances in instrumental …

This review focuses on recent and potential advances in chemometric methods in relation to
data processing in metabolomics, especially for data generated from mass spectrometric …

In the present review we describe the emerging tendency for creating target-oriented
analytical approaches designed to solve important chemical tasks by using a combination of …

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

Matrix-assisted laser desorption ionization–time of flight (MALDI-TOF) imaging mass
spectrometry (IMS) applied directly to microbes on agar-based medium captures global …

The identification of small molecules from mass spectrometry (MS) data remains a major
challenge in the interpretation of MS data. This review covers the computational aspects of …

Mass spectrometry (MS) is a key technology for the analysis of small molecules. For the
identification and structural elucidation of novel molecules, new approaches beyond …

The identification of small molecules from mass spectrometry (MS) data remains a major
challenge in the interpretation of MS data. Computational aspects of identifying small …

The development of improved mass spectrometers and supporting computational tools is
expected to enable the rapid annotation of whole metabolomes. Essential for the progress is …

Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …