Spectral Libraries
Metabolite identification in metabolomic studies relies on the comparison of generated spectra with those in curated databases. To facilitate this, there are a number of online publically accessible spectral libraries.
| Database | Description |
|---|---|
 BMRB | The Biological Magnetic Resonance Data Bank (BMRB) is a repository of NMR spectra for biological macromolecules and metabolites, including peptides, proteins, nucleic acids, hemes, cofactors, ligands, and polysaccharides. BMRB is searchable and accepts depositions with the aim of collecting, archiving, and disseminating quantitative NMR spectroscopic data. |
| GMD | The Golm Metabolome Database (GMD) is a reference GC-MS database for biologically active metabolites. GMD contains MSRI (mass spectra + retention index) and MST (mass spectral tags) data for both reference substances and unidentified metabolites. |
 HMDB | The Human Metabolome Database (HMDB), is a database containing searchable spectra for human metabolites. HMDB supports MS, MS/MS, GC/MS and NMR spectra and is searchable by spectra or compound. |
 MassBank | MassBank is a repository of MS spectra from endogenous and exogenous substances amalgamated from over 20 sources worldwide. It supports various search methods, including peak lists and structure. |
| METLIN | METLIN is a repository of MS/MS spectra and compound information for both small molecule and peptide metabolites. METLIN supports single and batch precursor/fragment ion searching and links its compounds to numerous external databases. |
| MMCD | The Madison-Qingdao Metabolomics Consortium Database (MMCD) is a database of NMR and MS spectra. MMCD support chemical shift (NMR) and peak list (MS) searches, and contains extensive chemical compound information and links to external databases. |
 NMRShiftDB | NMRShiftDB is an NMR database for organic structures and their NMR spectra. NMRShiftDB supports chemical shift prediction (13C, 1H and other nuclei) as well as compound and spectra search. It also allows peer-reviewed submission of datasets by its users. |
| SDBS | The Spectral Database for Organic Compounds (SDBS) is an integrated spectral database system for organic compounds, and includes electron impact mass spectrum (EI-MS), Fourier transform infrared spectra (FT-IR), 1H nuclear magnetic resonance (NMR) spectra, 13C NMR spectra, laser Raman spectra, and electron spin resonance (ESR) spectra. SDBS contains extensive spectra search tools. |
 mzCloud | A database of manually curated and recalibrated high-resolution tandem mass spectra of endogenous metabolites, pharmaceuticals and environmental contaminants acquired using CID and HCD techniques. |
| ReSpect | RIKEN MSn spectral database for phytochemicals (ReSpect) is a collection of literature and in-house MSn spectra data for research on plant metabolomics. Over 9,000 spectra records are available. |
| GNPS | Public Spectral Libraries from the Global Natural Products Social Molecular Networking (GNPS) web-platform. |
 NIST | The National Institute of Standards and Technology (NIST) is a measurement standards laboratory, and a non-regulatory agency of the United States Department of Commerce. Its mission is to promote innovation and industrial competitiveness. |
 LIPID MAPS | LIPID Metabolites And Pathways Strategy (LIPID MAPS®) is a multi-institutional effort created in 2003 to identify and quantitate, using a systems biology approach and sophisticated mass spectrometers, all of the major — and many minor — lipid species in mammalian cells, as well as to quantitate the changes in these species in response to perturbation. |
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