METLIN Metabolite Database

Category Metabolomics/Metabonomics>Knowledge Bases/Databases/Tools

Abstract The METLIN Metabolite Database is a repository for mass spectral metabolite data. This metabolite database for metabolomics contains over 64,000 structures.

It also represents a data management system designed to assist in a broad array of metabolite research and metabolite identification by providing public access to its repository of current and comprehensive mass spectral metabolite data.

METLIN Database --

Metabolite Data: An annotated list of known metabolites and their mass, chemical formula, and structure are readily available on the METLIN website.

Each metabolite is conveniently linked to outside resources such as the Kyoto Encyclopedia of Genes and Genomes (KEGG) for further reference and inquiry.

A user platform for cross-correlation between metabolite data and spectra data from Liquid Chromatography-Mass Spectrometry (LC/MS) and Fourier Transform Mass Spectrometry (FTMS) is included.

The list is expanding continuously as more metabolite information is being deposited and discovered.

METLIN allows for customizable searches of metabolite data based on user-selected parameters, including, but Not limited to, biofluid type, disease, gender, and age.

Also available are chemical substructure and similarity searches. Users may limit their searches to a specific mass and retention range.

Approximately 400-1,200 LC/MS peaks are externally generated for every biological sample. For further local analysis, identified peak lists from each dataset can be downloaded from the manufacturer's website.

To aid users, search results can be visualized with plotting options that include colorized 3-dimensional LC/MS plots, scatter plots and histograms, with the added feature of color-coding of mass values based on different parameters.

METLIN: Statistics --

Metabolites: 64,674

High Resolution MS/MS Spectra: 49,000

Metabolites w/ High Resolution MS/MS: 10,125

Predicted Fragment Structures: 115,722

Predicted Neutral Loss Structures: 43,183

Total Predicted Structures: 158,905

METLIN Database Additional features/capabilities --

METLIN Simple Search - The Simple Search allows users to select different adduct(s) as targets for the database search. It also provides users with the ability to select tolerance between Dalton (Da) and parts per million (ppm).

METLIN Batch Search - The Batch Search offers users the ability to search features for different adduct(s) as targets for the database search with multiple masses. From the result list, users can download the data in the comma separated value (CSV) format for easy import to Excel, to re-sort data as users need to identify and classify the known and unknown metabolites.

METLIN Fragment Search - Users are able to use the newly introduced Fragment/Neutral Loss Search, where users can manually search the MS/MS library by specific MS/MS fragment masses. Fragment structures are predicted using ‘in silico’ fragmentation. This permits characterization of chemical functional groups for unknown metabolites (i.e., metabolites currently Not in the METLIN database).

METLIN Spectrum Search - The Spectrum Search allows users to upload MS/MS data with multiple spectra (e.g. Auto MS/MS) in standard formats (mzXML or mzData), which are then automatically matched against the database using the recently published X-Rank algorithm.

This search can be performed with or without a precursor ion match (similarity search). From the spectrum, the matching peaks are highlighted. This facilitates identification of both known and unknown metabolites.

METLIN Fragment Search - From uploaded data, the user can also use the Fragment Search to search the MS/MS library by specific MS/MS fragment mass by clicking the peak of interest with defined tolerance (ppm) and polarity mode to find the predicted fragment structure from METLIN. This feature is very convenient for users, since the user can search the fragment structure with one click.

METLIN Neutral Loss Search - In this search, users can change mode to Neutral Loss from the uploaded data, and search the possible neutral loss from the mass analysis by selecting two (2) peaks with defined tolerance and polarity mode.

METLIN Metabolite information - There are many additional enhanced features available in the METLIN Metabolite information page, such as searching research papers at PubMed or ISI Web of Knowledge, to find the relevant papers that are studied or related to a specific compound.

METLIN also offers an interactive MS/MS ‘spectrum chart’ using Highcharts - (Highcharts is a charting library written in pure JavaScript, offering an easy way of adding interactive charts to your web site or web application.

Highcharts currently supports line, spline, area, area-spline, column, bar, pie and scatter chart types), which offers zoom functionality and overlays of detailed information such as m/z, intensity, and predicted fragment structure.

Sigma® Life Science and Scripps Center for Metabolomics --

The Scripps Center for Metabolomics and Sigma Life Science are working together to further enhance the tested applications of Sigma Life Science metabolites.

This ongoing collaboration provides:

1) Tandem Mass Spectrometry (MS/MS) Analysis of the Sigma Life Science Metabolite portfolio.

2) Scripps MS/MS data independently generated at the Scripps Center for Metabolomics is available for metabolites tested.

3) All MS/MS tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database.

Access the Sigma® Life Science page.

System Requirements

Contact manufacturer.


Manufacturer Web Site METLIN Metabolite Database

Price Contact manufacturer.

G6G Abstract Number 20663

G6G Manufacturer Number 104309