Human Metabolome Database (HMDB): Includes experimental and/or predicted MS/MS spectra for 114,224 metabolites.
KEGG: An important database of metabolites and metabolic pathways. Search for specific metabolites by name to view chemical structures and relevant pathways and enzymes. Alternatively, search for metabolic pathways (e.g., "glycolysis") to view and download pathway maps.
Metlin: A vast database containing experimental MS/MS spectra where available.
mzCloud: Thermo's fully curated spectral library with data collected solely on orbitraps.
Planet orbitrap (for all things Orbitrap)
Compound Discoverer Help: Help with Thermo's untargeted analysis software.
LIPID MAPS Lipidomics Gateway: An excellent resource for anything to do with lipids and lipidomics including protocols.
Metaboanalyst: A user-friendly, open-source platform for analyzing large-scale metabolomic datasets (e.g., the full polar metabolite panel analyzed by our facility). We have found the Statistical Analysis, Pathway Analysis, and Enrichment Analysis modules to be particularly useful. The Integrated Pathway Analysis tool is for combining metabolomics and gene expression data.
Lipid Mini-On - lipid enrichment analysis and visualization.
Metscape 3 for Cytoscape: Another tool for mapping your data onto metabolic gene and/or reaction networks, with the option of adding gene-expression data as well.
Examples of open source data processing and analysis platforms:
msConvert (Proteowizzard): A tool required to convert vendor specific files (e.g. Thermo .RAW) to open source formats mzML or mzXML.
MZMine2
El-MAVEN
XCMS online
SIRIUS and CSI:FingerID: Software that uses machine learning to generate metabolite IDs using isotope patterns and spectral trees.
CFM-ID: Competitive fragmentation modeling for metabolite identification.
Metabolomics Data Repositories:
Journals are increasingly requesting that metabolomics data be deposited in data repositories. There are two main data repositories recommended specifically for metabolomics data:
Metabolomics Workbench (hosted by UCSD and sponsored by the NIH).
MetaboLights (hosted by EMBL-EBI)