Data Processing and Analysis in Mass Spectrometry-Based Metabolomics.

Metabolomics is the latest of the omics sciences. It attempts to measure and characterize metabolites-small chemical compounds <1500 Da-on cells, tissue, or biofluids, which are usually products of biological reactions. As metabolic reactions are closer to the phenotype, metabolomics has emerged as an attractive science for various areas of research, including personalized medicine.

mWISE: An Algorithm for Context-Based Annotation of Liquid Chromatography-Mass Spectrometry Features through Diffusion in Graphs.

Untargeted metabolomics using liquid chromatography coupled to mass spectrometry (LC-MS) allows the detection of thousands of metabolites in biological samples. However, LC-MS data annotation is still considered a major bottleneck in the metabolomics pipeline since only a small fraction of the metabolites present in the sample can be annotated with the required confidence level. Here, we introduce mWISE (metabolomics wise inference of speck entities), an R package for context-based annotation of LC-MS data.