Table 1 Databases containing mass spectra data for metabolite annotation
From: Statistical methods and resources for biomarker discovery using metabolomics
Database | Comments | Source |
|---|---|---|
Human Metabolome Database (HMDB 5.0) | 217,920 known and 1,581,537 unknown compounds. Novel spectral data, physiological and pathological data, pathway data are available in a single platform [8] | |
Golm Metabolome database | Dedicated to GC–MS technique. Contains custom libraries stored as mass spectra (MS) and retention time indices (RI) for metabolic profiling experiments and even observed mass spectral tags (MSTs) of unidentified metabolites | |
Metlin | 240,000 metabolite data is available as neutral or free acids, which enables single, batch, fragment, ion, neutral loss searches. High resolution of 72,000 MS/MS spectra is a key component of this database [9] | |
Massbank | MS database of high resolution spectral data with excellent structural searching methods. More than 41,000 spectra are available | |
mzCloud | Freely accessible collection of mass spectra of endogenous and exogenous metabolites. Advanced searching capabilities enable finding metabolites that are not included in the library |