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Spectral libraries and public repositories (MS-based metabolomic analysis)

Spectral libraries and public repositories for MS-based metabolomic analysis.

MMCD
Dataset

MMCD Madison-Qingdao Metabolomics Consortium Database

Provides data pertaining to biologically relevant small molecules from a…

Provides data pertaining to biologically relevant small molecules from a variety of species. MMCD is a resource that contains information on more than 20,000 metabolites and other small molecules of…

METLIN
Dataset

METLIN

A repository of metabolite information as well as tandem mass spectrometry…

A repository of metabolite information as well as tandem mass spectrometry data. METLIN is a metabolite database for metabolomics containing over 64,000 structures, it also represents a data…

HMDB
Dataset

HMDB Human Metabolome DataBase

Combines quantitative chemical, physical, clinical and biological data about…

Combines quantitative chemical, physical, clinical and biological data about thousands of endogenous human metabolites. HMDB is a multi-purpose database with a strong focus on quantitative, analytic…

MetaboLights
Dataset

MetaboLights

Stores raw experimental and associated metadata from metabolomics studies.…

Stores raw experimental and associated metadata from metabolomics studies. MetaboLights is a general purpose, cross-species and cross-application database in metabolomics. Studies are created by…

GMD
Dataset

GMD Golm Metabolome Database

Facilitates the search for and dissemination of mass spectra from biologically…

Facilitates the search for and dissemination of mass spectra from biologically active metabolites quantified using Gas chromatography (GC) coupled to mass spectrometry (MS). The GMD comprises mass…

CCDB
Dataset

CCDB CyberCell DataBase

A comprehensive collection of detailed enzymatic, biological, chemical,…

A comprehensive collection of detailed enzymatic, biological, chemical, genetic, and molecular biological data about E. coli (strain K12, MG1655).

FiehnLib
Dataset

FiehnLib

A mass spectral and retention index library for comprehensive metabolic…

A mass spectral and retention index library for comprehensive metabolic profiling. The current libraries comprise over 1,000 identified metabolites that are currently screened by the Fiehn laboratory.

BinBase
Desktop

BinBase

An automated peak annotation and database system developed for the analysis of…

An automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures.

MS2T
Dataset

MS2T MS/MS spectral tag

Allows to inform about nontargeted metabolic profiling analysis using liquid…

Allows to inform about nontargeted metabolic profiling analysis using liquid chromatography-mass spectrometry (LC-MS). MS2T provides users structural information for the detected peaks in the…

Metabolomics…
Dataset

Metabolomics Workbench

A public repository for metabolomics metadata and experimental data spanning…

A public repository for metabolomics metadata and experimental data spanning various species and experimental platforms, metabolite standards, metabolite structures, protocols, tutorials, and…

PhID
Dataset

PhID

Gathers network pharmacology related interactions information at the systemic…

Gathers network pharmacology related interactions information at the systemic level. PhID aims to provides a repository for visualizing relationships between entities such as drugs, targets,…

PRIMeLink
Dataset

PRIMeLink

Allows to search and analyze ranging from metabolomics to transcriptomics.…

Allows to search and analyze ranging from metabolomics to transcriptomics. Provides users an access to data resources of PRIMe. The PRIMeLink web interface integrates three databases: the MS2T…

LiverWiki
Dataset

LiverWiki

Provides the research community with comprehensive liver-related data, as well…

Provides the research community with comprehensive liver-related data, as well as to allow the community to share their liver-related data flexibly and efficiently. LiverWiki integrates liver-related…

ReSpect
Dataset

ReSpect

A collection of literature and in-house MSn spectra data for research on plant…

A collection of literature and in-house MSn spectra data for research on plant metabolomics. As a main web application of ReSpect, a fragment search was established based on only the m/z values of…

MWFD
Dataset

MWFD Wheat Fusarium head blight Disease

Collects data about metabolites implicated in resistance to Fusarium head…

Collects data about metabolites implicated in resistance to Fusarium head blight(FHB). MWFD assists users in antifungal compound discovery and the development of resistant wheat varieties. It is a…

PAMDB
Dataset

PAMDB Pseudomonas aeruginosa Metabolome Database

Contains extensive metabolomic data and metabolic pathway diagrams about…

Contains extensive metabolomic data and metabolic pathway diagrams about Pseudomonas aeruginosa. PAMDB integrates metabolites, their corresponding reactions, proteins involved and the complete…

jMorp
Dataset

jMorp Japanese Multi Omics Reference Panel

Contains metabolome and proteome data in plasma obtained from 5,093 healthy…

Contains metabolome and proteome data in plasma obtained from 5,093 healthy volunteers in a Japanese population. jMorp delivers minimized biases due the utilization of a single protocol in a single…

KNApSAcK-3D
Dataset

KNApSAcK-3D

Provides high quality structures for reliable structure-based drug design…

Provides high quality structures for reliable structure-based drug design (SBDD). KNApSAcK-3D offers 3D structures for all 50,048 metabolites, the relationships between metabolites and their…

isoMETLIN
Dataset

isoMETLIN

Simplifies the recognition of metabolites incorporating isotopic labels.…

Simplifies the recognition of metabolites incorporating isotopic labels. isoMETLIN is searchable thanks to 13C, 15N, 2H, and 18O isotopologues based on accurate mass and also includes experimental…

MoTo DB
Dataset

MoTo DB Metabolome Tomato Database

An open-access metabolome database for tomato fruit. The database was developed…

An open-access metabolome database for tomato fruit. The database was developed with LC-MS data and primarily contains semipolar metabolites. MoTo DB also contains metabolite information from the…

Metabolonote
Dataset

Metabolonote

A semantic MediaWiki-based database designed specifically for managing…

A semantic MediaWiki-based database designed specifically for managing metabolomic metadata. Metabolonote was developed with the aim to promote the publication and utilization of Metabolomics data by…

MINE
Web

MINE Metabolic In silico Network Expansion Databases

An extension of known metabolite databases to include molecules that have not…

An extension of known metabolite databases to include molecules that have not been observed, but are likely to occur based on known metabolites and common biochemical reactions. We utilize an…

ProMEX
Dataset

ProMEX

A mass spectral reference database. The database consists of tryptic peptide…

A mass spectral reference database. The database consists of tryptic peptide fragmentation mass spectra derived from plants. This release 2.12/2013 contains 116,364 tryptic peptide product ion…

UMBD
Dataset

UMBD Urine Metabolome DataBase

Contains a complete list of all possible metabolites that have been detected in…

Contains a complete list of all possible metabolites that have been detected in human urine using current technologies. The UMDB provides a list of the metabolite names, level of verification, normal…

vocBinBase
Dataset

vocBinBase

An automated peak annotation and database system developed for the analysis of…

An automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported…

SetupX
Desktop

SetupX

A system that enables investigators to detail and set up biological…

A system that enables investigators to detail and set up biological experiments. SetupX presents a conceptually clear implementation of a database solution to set up and describe metabolomic studies,…

Bio-MassBank
Dataset

Bio-MassBank

A public repository of LC- and GC-MS data that analyzed biological cells and…

A public repository of LC- and GC-MS data that analyzed biological cells and tissues. Most of the data are "Unknowns" or of tentative chemical structure. On the other, MassBank is a public…

MassBase
Dataset

MassBase

A mass spectral tag archive for metabolomics. The MassBase database is…

A mass spectral tag archive for metabolomics. The MassBase database is fundamental for metabolomics, which provides raw mass chromatograms from various biological samples and text-file data processed…

ARISTO
Web

ARISTO Automatic Reduction of Ion Spectra To Ontology

Allows direct chemical characterization of mass spectra without explicit…

Allows direct chemical characterization of mass spectra without explicit substructure matching. ARISTO is a webtool built on ChEBI, which is an ontology of chemical entities with relevance to…

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